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OpenFF Industry Benchmark Season 1 v1.1 #207

Merged
merged 2 commits into from
Jun 14, 2021
Merged

OpenFF Industry Benchmark Season 1 v1.1 #207

merged 2 commits into from
Jun 14, 2021

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dotsdl
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@dotsdl dotsdl commented Jun 11, 2021 •
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New Submission Checklist

  • Created a new folder in the submissions directory containing the dataset
  • Added README.md describing the dataset see here for examples
  • All files used to produce the dataset are included with a description
  • Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
  • Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
  • A PDF depicting the molecules is attached, in the case of torsiondrives this should include the highlighting of the central bond, this can be done automatically using qcsubmit.
  • QCSubmit validation passed
  • Made a new dataset entry in the mapping table in repository README.md
  • Ready to submit!

@dotsdl dotsdl requested a review from jthorton June 11, 2021 02:32
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dotsdl commented Jun 11, 2021

@jthorton could you check my work here? I took the v1.0 dataset, excised the MRK optimizations, and replaced them with new ones generated from the explicit-hydrogen set included under merck. The merck/refdata.json/bz2 was prepared using the Season 1 protocol through step 3.

Thank you!

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QCSubmit Validation Report

submissions/2021-06-04-OpenFF-Industry-Benchmark-Season-1-v1.1/dataset.json.bz2
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
Elements Br ,F ,P ,H ,N ,S ,Cl ,O ,C
Valid Cmiles ✔️
Connected Dihedrals ✔️
No Linear Torsions ✔️
No Molecular Complexes ✔️
Valid Constraints ✔️
Complete Metatdata ✔️
Valid SCF Properties ✔️

QC Specification Report

submissions/2021-06-04-OpenFF-Industry-Benchmark-Season-1-v1.1/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Validated ✔️
Full Basis Coverage ✔️
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

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LGTM! Let's hope the deduplication works, and do you also need to add on the MM specifications with this submission?

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dotsdl commented Jun 14, 2021

@jthorton thank you! I'll do MM spec addition as a separate PR so it can be managed independently (compute spec, priority, etc.).

@dotsdl dotsdl merged commit 441b255 into master Jun 14, 2021
@dotsdl dotsdl mentioned this pull request Jun 14, 2021
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Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-15 17:56 UTC

Response from public QCArchive:

{'default': 77055}
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-16 12:48 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 62364 266 14425

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 111

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36962564', '36969405', '36969442', '36969444',
'36969447', '36969448', '36969738', '36970068', '36970071', '36970125',
'36970126', '36970131', '36970132', '36970273', '36970275', '36970277',
'36970795', '36970797', '36970799', '36970838', '36970840', '36973016',
'36973170', '36973678', '36973681', '36973683', '36973684', '36973882',
'36973888', '36974616', '36974618', '36974787', '36987643', '36987644',
'36987645', '36987646', '36987648', '36987649', '36987650', '36987651',
'36987652', '37007038', '37007895', '37008529', '37008535', '37008928',
'37008935', '37009188', '37009193', '37009194', '37009195', '37009197',
'37009200', '37010053', '37010055', '37010285', '37010286', '37010287',
'37010288', '37010289', '37010290', '37010291', '37010292', '37010293',
'37010294', '37010938', '37011125', '37012163', '37012165', '37012166',
'37012168', '37012170', '37012194', '37012196', '37012197', '37012199',
'37012200', '37012605', '37012607', '37013061', '37013062', '37013065',
'37013539', '37013542', '37013544', '37013545', '37013546', '37013549',
'37014101', '37014102', '37014106', '37014107', '37014207', '37014209',
'37014555', '37014560', '37014584', '37014586', '37014589', '37014608',
'37014610', '37014611', '37014612', '37014613', '37014614', '37015027',
'37015202', '37015208', '37015776'}
-------------------------------------
-------------------------------------
count : 60

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969406', '36969407', '36969441', '36969443', '36969445', '36969446',
'36970065', '36970066', '36970067', '36970069', '36970070', '36970072',
'36970073', '36970074', '36970127', '36970128', '36970129', '36970130',
'36970270', '36970271', '36970833', '36970836', '36970841', '36972875',
'36972876', '36972878', '36972881', '36973676', '36973677', '36973679',
'36973680', '36973682', '36973685', '36973881', '36973883', '36973884',
'36973885', '36973886', '36973887', '36974610', '36974611', '36974615',
'36974617', '36974788', '36974793', '36984475', '36984479', '37007892',
'37008936', '37009642', '37009645', '37012164', '37012171', '37012172',
'37012611', '37013064', '37014208', '37015199', '37015201', '37015206'}
-------------------------------------
-------------------------------------
count : 37

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36955761', '36957014', '36958656', '36959032', '36960339', '36960546',
'36960619', '36960672', '36960675', '36962162', '36962972', '36963031',
'36963515', '36965035', '36970176', '36971921', '36972074', '36972342',
'36972900', '36973355', '36973357', '36973571', '36973861', '36974058',
'36978357', '36978650', '36979965', '36981422', '36983153', '36983764',
'36985337', '36987423', '36987818', '37009516', '37010146', '37016048',
'37018745'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'37010052', '37010937', '37011130', '37011131', '37011133', '37012169',
'37012192', '37013067', '37013538', '37014607', '37014609'}
-------------------------------------
-------------------------------------
count : 9

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'37008927', '37008929', '37008930', '37010056', '37011128', '37013540',
'37013543', '37014212', '37014559'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36957331', '36957332', '36957337', '36958479', '36966327', '36966330',
'36966332', '36966333'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36974613', '36955212', '37009640', '37013536'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36967134', '37013272', '37013513'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36984474', '36990109'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36959269', '37010626'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (135,) (134,)


ids :
{'37016375'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36966527'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,171) and (172,1) not aligned: 171 (dim 1) != 172 (dim 0)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (98,) (97,)


ids :
{'36984477'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (97,) (98,)


ids :
{'36956400'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (196,) (195,)


ids :
{'36956623'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (180,) (182,)


ids :
{'36955814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (166,) (165,)


ids :
{'36965668'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'36993480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (157,) (156,)


ids :
{'36972083'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-17 12:51 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 62364 0 14691

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-18 12:48 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 62364 31 14660

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 18

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36962564', '36969405', '36969442', '36969448',
'36970125', '36970126', '36970131', '36970132', '36970273', '36970275',
'36970277', '36970795', '36970797', '36970838', '36970840', '36973170'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969406', '36969407', '36970066', '36970072', '36970129',
'36970270', '36970271', '36970836', '36970841', '36972876', '36973173',
'36973677'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-19 12:45 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 63665 313 13077

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 115

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969442', '36969448', '36970125', '36970126', '36970131', '36970132',
'36970273', '36970275', '36970277', '36970795', '36970797', '36970838',
'36970840', '36973170', '36973888', '36974616', '36974618', '36974787',
'36987643', '36987644', '36987645', '36987646', '36987648', '36987649',
'36987650', '36987651', '36987652', '37007038', '37007895', '37008529',
'37008535', '37008927', '37008928', '37008929', '37008930', '37008935',
'37009188', '37009193', '37009194', '37009195', '37009197', '37009200',
'37010052', '37010053', '37010055', '37010056', '37010285', '37010286',
'37010287', '37010288', '37010289', '37010290', '37010291', '37010292',
'37010293', '37010294', '37010937', '37010938', '37011125', '37011128',
'37011130', '37011131', '37011133', '37012163', '37012165', '37012166',
'37012168', '37012169', '37012170', '37012192', '37012194', '37012196',
'37012197', '37012199', '37012200', '37012605', '37012607', '37013061',
'37013062', '37013065', '37013067', '37013538', '37013539', '37013540',
'37013542', '37013543', '37013544', '37013545', '37013546', '37013549',
'37014101', '37014102', '37014106', '37014107', '37014207', '37014209',
'37014212', '37014555', '37014559', '37014560', '37014584', '37014586',
'37014589', '37014607', '37014608', '37014609', '37014610', '37014611',
'37014612', '37014613', '37014614', '37015027', '37015202', '37015208',
'37015776'}
-------------------------------------
-------------------------------------
count : 41

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969406', '36969407', '36970066', '36970072', '36970129', '36970270',
'36970271', '36970836', '36970841', '36972875', '36972876', '36972878',
'36972881', '36973173', '36973677', '36973886', '36973887', '36974610',
'36974611', '36974613', '36974615', '36974617', '36974788', '36974793',
'36984475', '36984479', '37007892', '37008936', '37009640', '37009642',
'37009645', '37012164', '37012171', '37012172', '37012611', '37013064',
'37013536', '37014208', '37015199', '37015201', '37015206'}
-------------------------------------
-------------------------------------
count : 30

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36963709', '43418914', '43418999', '43419083', '43419086', '43419087',
'43419088', '43419310', '43419374', '43419390', '43419391', '43419392',
'43419393', '43419394', '43419431', '43419436', '43419496', '43419528',
'43419571', '43419589', '43419614', '43419646', '43419701', '43419731',
'43419859', '43419911', '43420258', '43420302', '43420347', '43420348'}
-------------------------------------
-------------------------------------
count : 24

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36967134', '36968078', '36971921', '43419284', '43419323', '43419324',
'43419325', '43419363', '43419365', '43419440', '43419446', '43419453',
'43419594', '43419597', '43419633', '43419716', '43419725', '43419735',
'43419736', '43419754', '43419807', '43419849', '43419869', '43420115'}
-------------------------------------
-------------------------------------
count : 24

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36974058', '36978357', '36978650', '36979965', '36981422', '36983153',
'36983764', '36984474', '36984477', '36985337', '36987423', '36987818',
'36990109', '37009516', '37010146', '37010626', '37013272', '37013513',
'37016048', '37018745', '43419016', '43419019', '43419608', '43419635'}
-------------------------------------
-------------------------------------
count : 22

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969441', '36969443', '36969445', '36969446', '36970065',
'36970067', '36970069', '36970070', '36970073', '36970074', '36970127',
'36970128', '36970130', '36970833', '36973676', '36973679', '36973680',
'36973682', '36973685', '36973881', '36973883'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36962564', '36969405', '36969444', '36969447', '36969738',
'36970068', '36970071', '36970799', '36973016', '36973678', '36973681',
'36973683', '36973684', '36973882'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36955761', '36957014', '36960339', '36960619', '36963031', '36963515',
'36970176', '36972074', '36972083', '36972900', '36973355', '36973357',
'36973861'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43419022', '43419092', '43418896', '43420415', '43419694'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43420175', '43419910', '43419992', '43419000'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'43419148', '36993480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,97) and (98,1) not aligned: 97 (dim 1) != 98 (dim 0)


ids :
{'36956400'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (196,) (195,)


ids :
{'36956623'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (180,) (182,)


ids :
{'36955814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43418926'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,171) and (172,1) not aligned: 171 (dim 1) != 172 (dim 0)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,160) and (161,1) not aligned: 160 (dim 1) != 161 (dim 0)


ids :
{'43419610'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (163,) (164,)


ids :
{'43419753'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43420344'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (135,) (134,)


ids :
{'37016375'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-20 12:47 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 64243 296 12516

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 76

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969442', '36969444', '36970132', '36970277', '36970799', '36970838',
'36973016', '36973681', '36973684', '36973882', '36973888', '36974787',
'36987646', '37007038', '37008535', '37008927', '37008929', '37008930',
'37008935', '37009195', '37009197', '37009200', '37010052', '37010053',
'37010055', '37010285', '37010287', '37010289', '37010290', '37010291',
'37010292', '37010293', '37011125', '37011128', '37011131', '37011133',
'37012165', '37012166', '37012168', '37012169', '37012170', '37012192',
'37012194', '37012200', '37012607', '37013065', '37013067', '37013538',
'37013539', '37013540', '37013543', '37013544', '37013545', '37013546',
'37013549', '37014107', '37014209', '37014212', '37014555', '37014559',
'37014560', '37014584', '37014586', '37014589', '37014607', '37014608',
'37014609', '37014610', '37014611', '37014612', '37014613', '37014614',
'37015027', '37015202', '37015208', '37015776'}
-------------------------------------
-------------------------------------
count : 42

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36984475', '36984479', '36990109', '36992974', '37009645', '37010626',
'37014208', '37015206', '43419092', '43419552', '43419571', '43419653',
'43419763', '43419838', '43419924', '43419936', '43419983', '43420303',
'43420349', '43420386', '43420396', '43420403', '43420416', '43420417',
'43420439', '43420482', '43420510', '43420591', '43420634', '43420670',
'43420676', '43420704', '43420749', '43420766', '43420780', '43420783',
'43420893', '43420901', '43420905', '43420910', '43420918', '43420953'}
-------------------------------------
-------------------------------------
count : 29

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969407', '36969441', '36969443', '36969445', '36969446', '36970073',
'36970833', '36970836', '36972876', '36972878', '36972881', '36973679',
'36973881', '36973883', '36973886', '36974610', '36974611', '36974613',
'36974788', '36974793', '37008936', '37009640', '37009642', '37012164',
'37012171', '37012611', '37013064', '37013536', '37015199'}
-------------------------------------
-------------------------------------
count : 26

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955216', '36969738', '36970068', '36970071', '36970125', '36970126',
'36970131', '36970795', '36970797', '36987643', '36987644', '36987645',
'36987648', '36987650', '37007895', '37009188', '37009193', '37009194',
'37010288', '37010294', '37010938', '37011130', '37012196', '37012197',
'37012605', '37014207'}
-------------------------------------
-------------------------------------
count : 21

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36955761', '36960339', '36972074', '36973355', '36973357', '36973861',
'36974058', '36979965', '36981422', '36983153', '36983764', '36987818',
'37013272', '37013513', '37018745', '43419016', '43419148', '43419646',
'43419753', '43419828', '43419927'}
-------------------------------------
-------------------------------------
count : 20

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36955212', '36984477', '36987423', '36987649', '36989542', '37007892',
'37009516', '37010146', '37010937', '37012163', '43419476', '43419933',
'43419990', '43420433', '43420434', '43420458', '43420756', '43420899',
'43420906', '43420917'}
-------------------------------------
-------------------------------------
count : 20

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36963031', '36968303', '36984474', '43419194', '43419374', '43419734',
'43419737', '43419889', '43419912', '43420164', '43420165', '43420207',
'43420293', '43420414', '43420587', '43420595', '43420650', '43420736',
'43420737', '43420738'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36962564', '36969405', '36970840', '36973170', '36973683',
'36974616', '36987652', '37008928', '37012199', '37013061', '37014101',
'37014102', '37014106'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970065', '36970066', '36970067', '36970069', '36970070', '36970072',
'36970074', '36970127', '36970128', '36970129', '36970841'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36960546', '36960672', '36960675', '36962162', '36963515', '36965035',
'36972342', '36973571', '36978357', '43420225'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969406', '36970130', '36973680', '36973685', '36973884', '36973885',
'36973887', '36974615', '36974617', '37015201'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'43419790'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,134) and (135,1) not aligned: 134 (dim 1) != 135 (dim 0)


ids :
{'37016375'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (97,) (98,)


ids :
{'36956400'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (196,) (195,)


ids :
{'36956623'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43420344'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43420281'}
-------------------------------------
-------------------------------------
count : 1

Caught Executor Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'43418906'}
-------------------------------------
-------------------------------------
count : 1

Caught Executor Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'43419699'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-21 12:43 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 64366 39 12650

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36955212', '36956623', '43419220', '43419597', '43420200', '43420525',
'43420727', '43420921', '43420922', '43420959', '43420964', '43420967'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36960619', '43419779', '36972875', '43420916', '43420742'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36970176', '36972900', '36971921'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36973676', '36970270', '36970271'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43420960', '43420860', '43420833'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970275', '36974618', '36955216'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36962972', '36967134'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'37012172', '36973677'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36960672', '36972083'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (180,) (182,)


ids :
{'36955814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-22 12:47 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 64370 39 12646

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36962564', '36969405', '36970071', '36970125',
'36970273', '36970275', '36970277', '36970795', '36970840', '36973170'}
-------------------------------------
-------------------------------------
count : 6

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970069', '36969446', '36970841', '36970070', '36970130', '36955212'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36969443', '36970270', '36965657', '36969445', '43420699'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36972083', '43420345', '36961358', '36969444'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970799', '36970838', '36970068'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36970176', '36958656', '36965035'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36955761', '36959032', '36963515'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,97) and (98,1) not aligned: 97 (dim 1) != 98 (dim 0)


ids :
{'36956400'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (180,) (182,)


ids :
{'36955814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-23 12:40 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 64370 11 12674

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970271', '36970066', '36970836', '36970074'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36962972', '36957014'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36973357', '36973571'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969447', '36970797'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36960672'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-24 12:33 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 64682 243 12130

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 108

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36962564', '36969405', '36969442', '36970068', '36970071', '36970132',
'36970273', '36970795', '36970797', '36970840', '36973016', '36973170',
'36973678', '36973681', '36973683', '36973684', '36973882', '36973888',
'36974616', '36974618', '36974787', '36987643', '36987644', '36987645',
'36987646', '36987648', '36987649', '36987650', '36987651', '36987652',
'37007038', '37007895', '37008529', '37008535', '37008927', '37008928',
'37008929', '37008930', '37008935', '37009188', '37009193', '37009194',
'37009195', '37009197', '37009200', '37010052', '37010053', '37010055',
'37010056', '37010285', '37010286', '37010287', '37010288', '37010289',
'37010290', '37010291', '37010292', '37010293', '37010294', '37010937',
'37010938', '37011125', '37011128', '37011130', '37011131', '37011133',
'37012163', '37012165', '37012166', '37012168', '37012169', '37012170',
'37012194', '37012196', '37012197', '37012199', '37012200', '37012605',
'37012607', '37013061', '37013065', '37013067', '37013538', '37013539',
'37013540', '37013543', '37013544', '37013545', '37013546', '37013549',
'37014101', '37014102', '37014106', '37014107', '37014207', '37014209',
'37014559', '37014560', '37014584', '37014586', '37014589', '37014609',
'37014610', '37014611', '37014614', '37015027', '37015202', '37015208'}
-------------------------------------
-------------------------------------
count : 46

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969441', '36969446', '36970066', '36970069', '36970070', '36970072',
'36970073', '36970074', '36970129', '36970130', '36970841', '36972876',
'36972881', '36973173', '36973676', '36973677', '36973679', '36973682',
'36973685', '36973881', '36973883', '36973884', '36973885', '36973886',
'36974610', '36974611', '36974613', '36974615', '36974617', '36974788',
'36974793', '36984475', '36984479', '37007892', '37008936', '37009640',
'37009642', '37009645', '37012164', '37012611', '37013064', '37013536',
'37014208', '37015199', '37015201', '37015206'}
-------------------------------------
-------------------------------------
count : 17

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36958656', '36959032', '36959992', '36960396', '36960546', '36962972',
'36973355', '43419145', '43420396', '43420544', '43420910', '43420916',
'43420981', '43420982', '43420983', '43421036', '43421287'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36969444', '36969447', '36969738', '36970125',
'36970126', '36970275', '36970277', '36970799', '36970838', '37012192',
'37014212'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36972875', '36973357', '36981422', '36983764', '43419753', '43420096',
'43420165', '43420200', '43420439', '43420525', '43421074', '43421162'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969407', '36969443', '36969445', '36970065', '36970270',
'36970271', '36970836', '37012171', '37012172'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36957331', '36958479', '36958480', '36958483', '36966327', '36966330',
'36966332', '36966333'}
-------------------------------------
-------------------------------------
count : 6

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43420648', '43421301', '43420749', '37014607', '37014613', '43421166'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'37015776', '37014608', '37014612'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36960619', '36974058'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'43419148', '36993480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36973887'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,97) and (98,1) not aligned: 97 (dim 1) != 98 (dim 0)


ids :
{'36956400'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (196,) (195,)


ids :
{'36956623'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (172,) (171,)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (166,) (165,)


ids :
{'36965668'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (135,) (134,)


ids :
{'37016375'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43421154'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-25 12:47 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 65124 300 11631

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 118

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36969405', '36969442', '36969447', '36969738',
'36970068', '36970125', '36970126', '36970273', '36970275', '36970277',
'36970795', '36970797', '36970799', '36970838', '36970840', '36973016',
'36973170', '36973678', '36973681', '36973684', '36973882', '36973888',
'36974616', '36974618', '36974787', '36987643', '36987644', '36987645',
'36987646', '36987648', '36987649', '36987650', '36987651', '36987652',
'37007038', '37007895', '37008529', '37008535', '37008927', '37008928',
'37008929', '37008930', '37008935', '37009193', '37009194', '37009195',
'37009200', '37010052', '37010053', '37010055', '37010056', '37010285',
'37010286', '37010288', '37010289', '37010290', '37010291', '37010292',
'37010293', '37010294', '37010938', '37011125', '37011128', '37011130',
'37011133', '37012163', '37012165', '37012166', '37012168', '37012169',
'37012170', '37012194', '37012196', '37012197', '37012199', '37012200',
'37012605', '37012607', '37013065', '37013067', '37013538', '37013539',
'37013540', '37013543', '37013544', '37013545', '37013546', '37013549',
'37014101', '37014102', '37014106', '37014107', '37014207', '37014209',
'37014212', '37014559', '37014560', '37014584', '37014607', '37014608',
'37014609', '37014610', '37014611', '37014612', '37014613', '37014614',
'37015027', '37015776', '43421694', '43421695', '43421696', '43421697',
'43421698', '43421699', '43421700', '43421701'}
-------------------------------------
-------------------------------------
count : 49

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969407', '36969441', '36969445', '36969446', '36970065',
'36970066', '36970069', '36970070', '36970073', '36970074', '36970129',
'36970130', '36970270', '36970271', '36970836', '36970841', '36972875',
'36972876', '36972881', '36973173', '36973676', '36973677', '36973679',
'36973682', '36973685', '36973881', '36973884', '36973885', '36973887',
'36974610', '36974611', '36974613', '36974615', '36974617', '36974788',
'36974793', '36984475', '36984479', '37007892', '37009640', '37009642',
'37009645', '37012611', '37013064', '37013536', '37014208', '37015199',
'37015201'}
-------------------------------------
-------------------------------------
count : 33

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36956400', '36966527', '36967134', '36978650', '36987423', '37008936',
'37010146', '43419087', '43419790', '43420515', '43420520', '43420939',
'43421072', '43421143', '43421276', '43421283', '43421361', '43421362',
'43421363', '43421397', '43421426', '43421427', '43421440', '43421458',
'43421462', '43421514', '43421519', '43421750', '43421753', '43421754',
'43421805', '43421806', '43421807'}
-------------------------------------
-------------------------------------
count : 31

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36959269', '36963515', '36965035', '36965658', '36972083', '36972342',
'36973571', '36981422', '36983153', '43419019', '43419646', '43419756',
'43420301', '43420349', '43420434', '43420725', '43420918', '43421063',
'43421078', '43421130', '43421140', '43421166', '43421174', '43421414',
'43421570', '43421571', '43421572', '43421599', '43421681', '43421682',
'43421683'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36970132', '37009188', '37010287', '37014586', '43421070', '43421071',
'43421077', '43421154', '43421181', '43421429', '43421459', '43421486',
'43421655', '43421741', '43421746', '43421770'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969444', '36973683', '37010937', '37011131', '37012192', '37013061',
'37013542', '37014555', '37015202', '37015208', '43421692'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969443', '36973680', '36973883', '36973886', '37012164', '37012171',
'37012172', '37015206'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36957331', '36958479', '36958480', '36958483', '36966327', '36966330',
'36966332', '36966333'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36960672', '36960675', '43420225', '36971921', '36958656'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'37014589', '36962564', '36970071'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43421405', '43421569', '43420544'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'36993480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43421633'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (196,) (195,)


ids :
{'36956623'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (172,) (171,)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (166,) (165,)


ids :
{'36965668'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-26 12:46 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 65908 310 10837

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 124

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969405', '36969442', '36969444', '36969447', '36969738', '36970068',
'36970071', '36970125', '36970126', '36970132', '36970273', '36970275',
'36970277', '36970795', '36970797', '36970799', '36970838', '36970840',
'36973016', '36973170', '36973678', '36973681', '36973683', '36973684',
'36973882', '36973888', '36974616', '36974618', '36974787', '36987643',
'36987644', '36987645', '36987646', '36987648', '36987649', '36987650',
'36987651', '36987652', '37007038', '37007895', '37008529', '37008535',
'37008927', '37008928', '37008929', '37008930', '37008935', '37009188',
'37009193', '37009194', '37009195', '37009197', '37009200', '37010052',
'37010053', '37010055', '37010056', '37010285', '37010287', '37010288',
'37010289', '37010290', '37010291', '37010292', '37010293', '37010294',
'37010937', '37010938', '37011125', '37011128', '37011130', '37011131',
'37011133', '37012163', '37012165', '37012166', '37012168', '37012169',
'37012170', '37012192', '37012194', '37012196', '37012197', '37012199',
'37012200', '37012605', '37012607', '37013061', '37013065', '37013067',
'37013538', '37013539', '37013540', '37013542', '37013543', '37013544',
'37013545', '37013546', '37013549', '37014101', '37014102', '37014106',
'37014107', '37014207', '37014209', '37014212', '37014555', '37014559',
'37014560', '37014584', '37014586', '37014589', '37014607', '37014608',
'37014609', '37014610', '37014611', '37014612', '37014613', '37014614',
'37015027', '37015202', '37015208', '37015776'}
-------------------------------------
-------------------------------------
count : 62

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36959992', '36960546', '36962972', '36966527', '36967134', '36968078',
'36973357', '36983153', '43419016', '43419646', '43419725', '43419734',
'43419756', '43420396', '43420417', '43420725', '43420978', '43421063',
'43421070', '43421072', '43421142', '43421145', '43421195', '43421200',
'43421292', '43421433', '43421440', '43421587', '43421589', '43421615',
'43421628', '43421762', '43421798', '43421805', '43421817', '43421823',
'43421839', '43421869', '43421873', '43421905', '43421908', '43421909',
'43421910', '43421917', '43421918', '43421921', '43421936', '43421958',
'43421983', '43422059', '43422061', '43422068', '43422129', '43422143',
'43422145', '43422148', '43422149', '43422152', '43422153', '43422157',
'43422240', '43422263'}
-------------------------------------
-------------------------------------
count : 56

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969407', '36969441', '36969443', '36969445', '36969446', '36970065',
'36970066', '36970069', '36970070', '36970072', '36970073', '36970074',
'36970129', '36970130', '36970270', '36970271', '36970836', '36970841',
'36972875', '36972876', '36972881', '36973173', '36973676', '36973677',
'36973679', '36973680', '36973682', '36973685', '36973881', '36973883',
'36973884', '36973885', '36973886', '36973887', '36974610', '36974611',
'36974613', '36974615', '36974617', '36974788', '36974793', '36984479',
'37007892', '37008936', '37009640', '37009642', '37009645', '37012164',
'37012171', '37012172', '37012611', '37013064', '37014208', '37015199',
'37015201', '37015206'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36962564', '37010286', '43421692', '43421694',
'43421695', '43421696', '43421697', '43421698', '43421699', '43421700',
'43421701'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36960396', '36973355', '36985337', '43420525', '43421078', '43421785',
'43421786', '43421914', '43421915', '43421916'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36971921', '36972900', '36978650', '36984477', '36987423', '37018745',
'43420744', '43421268'}
-------------------------------------
-------------------------------------
count : 6

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43421741', '43422115', '43421140', '36960675', '43421727', '43421787'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36958479', '36957331', '36958480', '36958483'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'37013272', '36987818'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'37013513', '43420742'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (196,) (195,)


ids :
{'36956623', '36956625'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43421854', '43421521'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '37013536'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (172,) (171,)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (168,) (169,)


ids :
{'43419790'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (166,) (165,)


ids :
{'36965668'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'36993480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,97) and (98,1) not aligned: 97 (dim 1) != 98 (dim 0)


ids :
{'36956400'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,159) and (160,1) not aligned: 159 (dim 1) != 160 (dim 0)


ids :
{'43422678'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (97,) (96,)


ids :
{'36958656'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-27 12:47 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 66999 344 9712

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 131

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36962564', '36969405', '36969442', '36969444',
'36969447', '36969738', '36970068', '36970071', '36970125', '36970126',
'36970132', '36970273', '36970275', '36970277', '36970795', '36970797',
'36970799', '36970838', '36970840', '36973016', '36973170', '36973678',
'36973681', '36973683', '36973684', '36973882', '36973888', '36974616',
'36974618', '36974787', '36987643', '36987644', '36987645', '36987646',
'36987648', '36987649', '36987650', '36987651', '36987652', '37007038',
'37007895', '37008529', '37008535', '37008927', '37008928', '37008929',
'37008930', '37008935', '37009188', '37009193', '37009194', '37009195',
'37009197', '37009200', '37010052', '37010053', '37010055', '37010056',
'37010286', '37010287', '37010288', '37010289', '37010290', '37010291',
'37010292', '37010293', '37010294', '37010937', '37010938', '37011125',
'37011128', '37011130', '37011131', '37011133', '37012163', '37012165',
'37012166', '37012192', '37012194', '37012196', '37012197', '37012199',
'37012200', '37012605', '37012607', '37013061', '37013065', '37013067',
'37013538', '37013539', '37013540', '37013542', '37013543', '37013544',
'37013545', '37013546', '37013549', '37014101', '37014102', '37014106',
'37014107', '37014207', '37014209', '37014212', '37014555', '37014559',
'37014560', '37014586', '37014589', '37014607', '37014608', '37014609',
'37014610', '37014611', '37014613', '37014614', '37015027', '37015202',
'37015208', '37015776', '43421692', '43421694', '43421695', '43421696',
'43421697', '43421698', '43421699', '43421700', '43421701'}
-------------------------------------
-------------------------------------
count : 68

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36956625', '36963515', '36963709', '36972900', '36973571', '36973861',
'36974058', '43419016', '43419734', '43419753', '43420978', '43421141',
'43421259', '43421399', '43421416', '43421569', '43421619', '43421624',
'43421819', '43421854', '43421881', '43421884', '43421886', '43421909',
'43421916', '43421982', '43422061', '43422062', '43422068', '43422129',
'43422143', '43422158', '43422161', '43422163', '43422168', '43422178',
'43422241', '43422269', '43422295', '43422300', '43422324', '43422337',
'43422445', '43422561', '43422611', '43422619', '43422631', '43422634',
'43422654', '43422674', '43422675', '43422699', '43422740', '43422743',
'43422750', '43422782', '43422839', '43422857', '43422858', '43422862',
'43422921', '43422922', '43422983', '43423025', '43423056', '43423225',
'43423228', '43423295'}
-------------------------------------
-------------------------------------
count : 54

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969407', '36969441', '36969443', '36969445', '36969446', '36970065',
'36970066', '36970069', '36970070', '36970072', '36970073', '36970074',
'36970129', '36970130', '36970270', '36970271', '36970836', '36970841',
'36972875', '36972876', '36972881', '36973173', '36973676', '36973677',
'36973679', '36973680', '36973685', '36973881', '36973883', '36973884',
'36973885', '36973886', '36973887', '36974610', '36974611', '36974613',
'36974615', '36974617', '36974788', '36974793', '36984479', '37007892',
'37008936', '37009640', '37009642', '37009645', '37012164', '37012611',
'37013064', '37013536', '37014208', '37015199', '37015201', '37015206'}
-------------------------------------
-------------------------------------
count : 40

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36962162', '36978650', '37013272', '43419737', '43420172', '43421200',
'43421268', '43421426', '43421430', '43421762', '43421768', '43421839',
'43421847', '43421915', '43421917', '43421936', '43422066', '43422152',
'43422416', '43422428', '43422440', '43422562', '43422620', '43422624',
'43422648', '43422676', '43422679', '43422702', '43422768', '43422860',
'43422964', '43422988', '43423280', '43423387', '43423397', '43423638',
'43423785', '43423791', '43423792', '43423878'}
-------------------------------------
-------------------------------------
count : 9

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36960619', '36965035', '36981422', '36983764', '36984477', '37010146',
'43419828', '43421867', '43422146'}
-------------------------------------
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43419019', '43422354', '43422649', '43422671', '43422989', '43423281',
'43423541'}
-------------------------------------
-------------------------------------
count : 6

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'37012169', '37014584', '37012168', '37012170', '37014612', '37010285'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36973682', '37012171', '36955212', '36984475', '37012172'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43423554', '43423105', '43422879'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'43423458', '36993480'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36958479', '36958480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'43419148'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43422727'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,97) and (98,1) not aligned: 97 (dim 1) != 98 (dim 0)


ids :
{'36956400'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,171) and (172,1) not aligned: 171 (dim 1) != 172 (dim 0)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (166,) (165,)


ids :
{'36965668'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43422678'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (131,)


ids :
{'43423302'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-28 12:48 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 68208 453 8394

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 129

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955216', '36962564', '36969442', '36969444', '36969448', '36969738',
'36970068', '36970071', '36970125', '36970126', '36970132', '36970273',
'36970275', '36970277', '36970795', '36970797', '36970799', '36970838',
'36970840', '36973016', '36973170', '36973678', '36973681', '36973683',
'36973684', '36973882', '36973888', '36974616', '36974618', '36974787',
'36987643', '36987644', '36987645', '36987646', '36987648', '36987649',
'36987650', '36987651', '36987652', '37007038', '37007895', '37008529',
'37008535', '37008927', '37008928', '37008929', '37008930', '37008935',
'37009188', '37009193', '37009194', '37009195', '37009197', '37009200',
'37010052', '37010053', '37010055', '37010056', '37010285', '37010286',
'37010287', '37010288', '37010289', '37010290', '37010291', '37010292',
'37010938', '37011125', '37011128', '37011130', '37011131', '37012163',
'37012165', '37012166', '37012168', '37012169', '37012170', '37012192',
'37012194', '37012196', '37012197', '37012199', '37012200', '37012605',
'37012607', '37013061', '37013062', '37013065', '37013067', '37013538',
'37013539', '37013540', '37013542', '37013543', '37013544', '37013545',
'37013546', '37013549', '37014101', '37014102', '37014106', '37014107',
'37014207', '37014209', '37014212', '37014555', '37014559', '37014560',
'37014584', '37014586', '37014589', '37014607', '37014608', '37014612',
'37014613', '37014614', '37015027', '37015202', '37015208', '37015776',
'43421692', '43421694', '43421695', '43421696', '43421697', '43421698',
'43421699', '43421700', '43421701'}
-------------------------------------
-------------------------------------
count : 113

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36956625', '36957014', '36960619', '36963515', '36970127', '36972074',
'36973355', '36978357', '36978650', '36983764', '37010146', '37013272',
'43419016', '43419019', '43419694', '43419753', '43420225', '43420525',
'43420978', '43420985', '43421142', '43421145', '43421268', '43421430',
'43421442', '43421619', '43421847', '43421873', '43422008', '43422241',
'43422269', '43422281', '43422295', '43422300', '43422312', '43422324',
'43422416', '43422424', '43422428', '43422441', '43422664', '43422675',
'43422740', '43422753', '43422815', '43422836', '43422857', '43422858',
'43422860', '43422877', '43422921', '43422989', '43423013', '43423055',
'43423338', '43423362', '43423394', '43423398', '43423469', '43423554',
'43423576', '43423595', '43423598', '43423602', '43423604', '43423683',
'43423687', '43423688', '43423716', '43423717', '43423719', '43423747',
'43423771', '43423826', '43423837', '43423927', '43423970', '43424007',
'43424010', '43424044', '43424118', '43424139', '43424142', '43424162',
'43424163', '43424164', '43424197', '43424357', '43424359', '43424362',
'43424413', '43424414', '43424415', '43424416', '43424472', '43424665',
'43424711', '43424785', '43424886', '43424887', '43424889', '43424890',
'43424935', '43424963', '43424976', '43424984', '43424985', '43425000',
'43425041', '43425073', '43425096', '43425112', '43425331'}
-------------------------------------
-------------------------------------
count : 78

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36956400', '36965035', '36972083', '36972342', '36972900', '36974058',
'36985337', '36990109', '37013513', '43420744', '43421195', '43421433',
'43421440', '43421587', '43421589', '43421624', '43421762', '43421768',
'43421785', '43421854', '43421905', '43421982', '43422066', '43422153',
'43422168', '43422421', '43422509', '43422532', '43422543', '43422699',
'43422727', '43422765', '43422776', '43422849', '43422878', '43422881',
'43422920', '43423069', '43423140', '43423232', '43423244', '43423268',
'43423353', '43423363', '43423390', '43423454', '43423475', '43423516',
'43423572', '43423575', '43423597', '43423649', '43423654', '43423662',
'43423692', '43423796', '43423871', '43423882', '43423936', '43423948',
'43424155', '43424156', '43424157', '43424165', '43424240', '43424259',
'43424274', '43424278', '43424464', '43424469', '43424475', '43424476',
'43424584', '43424587', '43424637', '43424731', '43424777', '43424940'}
-------------------------------------
-------------------------------------
count : 56

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969407', '36969441', '36969443', '36969445', '36970065',
'36970066', '36970069', '36970070', '36970072', '36970073', '36970074',
'36970129', '36970130', '36970270', '36970271', '36970833', '36970836',
'36970841', '36972875', '36972876', '36972881', '36973173', '36973676',
'36973677', '36973679', '36973680', '36973682', '36973685', '36973881',
'36973883', '36973884', '36973885', '36973886', '36973887', '36974610',
'36974611', '36974615', '36974617', '36984475', '36984479', '37007892',
'37008936', '37009640', '37009642', '37009645', '37012164', '37012171',
'37012172', '37012611', '37013064', '37013536', '37014208', '37015199',
'37015201', '37015206'}
-------------------------------------
-------------------------------------
count : 26

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43421416', '43421767', '43421914', '43421936', '43422440', '43422792',
'43422874', '43423396', '43423685', '43423720', '43423841', '43423950',
'43424022', '43424047', '43424105', '43424136', '43424238', '43424530',
'43424572', '43424776', '43424813', '43424942', '43424971', '43424977',
'43425161', '43425185'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36955761', '36960546', '36979965', '36987818', '37018745', '43419756',
'43421628', '43423092'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '37010293', '37010294', '37010937', '37014609', '37014610',
'37014611', '43421693'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43424856', '43419734', '43424485', '43424743'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36974788', '36974613', '36969446'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43423986', '43424440', '43424267'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'36993480', '43419148', '43423458'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36958480', '36957332', '36958479'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36984477'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'37011133'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (166,) (165,)


ids :
{'36965668'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,171) and (172,1) not aligned: 171 (dim 1) != 172 (dim 0)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,159) and (160,1) not aligned: 159 (dim 1) != 160 (dim 0)


ids :
{'43423935'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,130) and (131,1) not aligned: 130 (dim 1) != 131 (dim 0)


ids :
{'43423302'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43422678'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (155,)


ids :
{'43425289'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'43423803'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(co
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
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Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-29 12:50 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 69223 661 7171

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 248

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36956625', '36957014', '36959992', '36960339', '36960546', '36963709',
'36965035', '36969445', '36970065', '36972083', '36973355', '36973571',
'36974058', '36978650', '36983764', '36988532', '36993480', '37013272',
'37018745', '43419694', '43419734', '43419753', '43419828', '43420744',
'43421142', '43421167', '43421195', '43421430', '43421433', '43421624',
'43421762', '43421768', '43421785', '43421839', '43421958', '43422008',
'43422068', '43422152', '43422281', '43422295', '43422324', '43422337',
'43422428', '43422445', '43422617', '43422664', '43422750', '43422765',
'43422792', '43422821', '43422857', '43422860', '43422874', '43422920',
'43422921', '43423069', '43423140', '43423458', '43423573', '43423576',
'43423598', '43423604', '43423662', '43423687', '43423721', '43423747',
'43423796', '43423841', '43423882', '43423948', '43423986', '43424047',
'43424051', '43424139', '43424155', '43424156', '43424157', '43424164',
'43424259', '43424267', '43424274', '43424299', '43424342', '43424343',
'43424347', '43424357', '43424362', '43424364', '43424390', '43424419',
'43424440', '43424475', '43424588', '43424595', '43424637', '43424690',
'43424774', '43424777', '43424785', '43424786', '43424789', '43424813',
'43424815', '43424817', '43424818', '43424819', '43424874', '43424935',
'43424945', '43424961', '43424972', '43425004', '43425007', '43425045',
'43425112', '43425130', '43425132', '43425146', '43425180', '43425203',
'43425223', '43425224', '43425225', '43425244', '43425246', '43425320',
'43425323', '43425324', '43425326', '43425327', '43425338', '43425339',
'43425365', '43425366', '43425378', '43425380', '43425387', '43425388',
'43425395', '43425396', '43425399', '43425406', '43425427', '43425437',
'43425440', '43425442', '43425479', '43425510', '43425561', '43425572',
'43425573', '43425578', '43425596', '43425625', '43425647', '43425658',
'43425659', '43425660', '43425662', '43425663', '43425664', '43425665',
'43425673', '43425675', '43425679', '43425684', '43425736', '43425744',
'43425748', '43425750', '43425751', '43425756', '43425757', '43425758',
'43425759', '43425760', '43425765', '43425771', '43425777', '43425779',
'43425783', '43425787', '43425803', '43425805', '43425847', '43425848',
'43425850', '43425851', '43425872', '43425875', '43425879', '43425883',
'43425892', '43425934', '43425937', '43425940', '43425954', '43425956',
'43425958', '43425959', '43425960', '43425997', '43425998', '43426003',
'43426017', '43426029', '43426030', '43426031', '43426032', '43426047',
'43426049', '43426050', '43426066', '43426084', '43426089', '43426091',
'43426103', '43426112', '43426115', '43426117', '43426128', '43426129',
'43426134', '43426138', '43426139', '43426142', '43426144', '43426151',
'43426154', '43426162', '43426163', '43426164', '43426165', '43426169',
'43426172', '43426173', '43426223', '43426232', '43426245', '43426249',
'43426259', '43426267', '43426268', '43426285', '43426290', '43426312',
'43426313', '43426315'}
-------------------------------------
-------------------------------------
count : 131

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36969442', '36969444', '36969448', '36970125',
'36970126', '36970273', '36970275', '36970277', '36970795', '36970797',
'36970799', '36970838', '36970840', '36973016', '36973170', '36973678',
'36973681', '36973683', '36973684', '36973882', '36973888', '36974616',
'36974618', '36974787', '36987643', '36987644', '36987645', '36987646',
'36987648', '36987649', '36987650', '36987651', '37007038', '37007895',
'37008529', '37008535', '37008927', '37008928', '37008929', '37008930',
'37008935', '37009188', '37009193', '37009194', '37009195', '37009197',
'37009200', '37010052', '37010053', '37010055', '37010056', '37010285',
'37010286', '37010287', '37010288', '37010289', '37010290', '37010291',
'37010292', '37010293', '37010294', '37010937', '37010938', '37011125',
'37011128', '37011130', '37011131', '37011133', '37012163', '37012166',
'37012168', '37012169', '37012170', '37012192', '37012196', '37012197',
'37012200', '37012605', '37012607', '37013061', '37013062', '37013065',
'37013067', '37013538', '37013539', '37013540', '37013542', '37013543',
'37013544', '37013545', '37013546', '37013549', '37014101', '37014102',
'37014106', '37014107', '37014207', '37014209', '37014212', '37014555',
'37014559', '37014560', '37014584', '37014586', '37014589', '37014607',
'37014608', '37014609', '37014610', '37014611', '37014612', '37014613',
'37014614', '37015027', '37015202', '37015208', '37015776', '43421692',
'43421693', '43421694', '43421695', '43421696', '43421697', '43421698',
'43421699', '43421700', '43421701', '43426234', '43426236'}
-------------------------------------
-------------------------------------
count : 112

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36955761', '36960619', '36966527', '36967134', '36973357', '36973861',
'36990109', '43419790', '43419917', '43421268', '43421416', '43421817',
'43421873', '43422066', '43422163', '43422416', '43422537', '43422568',
'43422671', '43422675', '43422678', '43422753', '43422779', '43422815',
'43422836', '43422850', '43422858', '43422917', '43423314', '43423368',
'43423389', '43423394', '43423397', '43423554', '43423572', '43423593',
'43423602', '43423651', '43423746', '43423760', '43423880', '43423921',
'43424268', '43424469', '43424473', '43424592', '43424621', '43424629',
'43424697', '43424701', '43424702', '43424718', '43424726', '43424788',
'43424891', '43424915', '43424969', '43424970', '43424981', '43425039',
'43425041', '43425052', '43425053', '43425065', '43425071', '43425091',
'43425151', '43425341', '43425345', '43425407', '43425492', '43425498',
'43425515', '43425524', '43425533', '43425577', '43425621', '43425650',
'43425656', '43425666', '43425667', '43425668', '43425671', '43425672',
'43425676', '43425681', '43425685', '43425738', '43425780', '43425901',
'43425941', '43425949', '43425955', '43425980', '43425981', '43426064',
'43426090', '43426120', '43426125', '43426146', '43426244', '43426278',
'43426279', '43426280', '43426281', '43426286', '43426288', '43426295',
'43426306', '43426316', '43426321', '43426341'}
-------------------------------------
-------------------------------------
count : 64

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36957337', '36963031', '36963515', '36965668', '36972342', '36972900',
'36979965', '37010146', '37012199', '37015199', '43419019', '43419756',
'43421259', '43421587', '43421914', '43422129', '43422441', '43422509',
'43422782', '43423232', '43423362', '43423396', '43423649', '43423873',
'43424007', '43424188', '43424421', '43424984', '43425042', '43425086',
'43425144', '43425160', '43425219', '43425232', '43425245', '43425269',
'43425342', '43425344', '43425385', '43425397', '43425402', '43425436',
'43425531', '43425618', '43425620', '43425643', '43425669', '43425683',
'43425737', '43425772', '43425789', '43425902', '43425911', '43425957',
'43426048', '43426071', '43426111', '43426123', '43426135', '43426136',
'43426158', '43426159', '43426160', '43426338'}
-------------------------------------
-------------------------------------
count : 53

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969407', '36969441', '36970066', '36970069', '36970070',
'36970074', '36970129', '36970130', '36970270', '36970271', '36970833',
'36970841', '36972875', '36972876', '36972881', '36973173', '36973676',
'36973677', '36973679', '36973680', '36973682', '36973685', '36973881',
'36973883', '36973884', '36973885', '36973886', '36973887', '36974610',
'36974611', '36974613', '36974615', '36974617', '36974788', '36984475',
'36984479', '37007892', '37008936', '37009640', '37009642', '37009645',
'37012164', '37012171', '37012172', '37012611', '37013064', '37013536',
'37014208', '37015201', '37015206', '43425994', '43426237'}
-------------------------------------
-------------------------------------
count : 9

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36960675', '36972074', '36981422', '36987818', '37013513', '43421867',
'43423457', '43423870', '43424809'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36962972', '36960672', '43422773', '43423456'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970072', '36969446', '36970836', '36970067'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43424998', '43423646', '36969405', '43424967'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970068', '36962564', '37012165', '36970132'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970071', '37012194', '36987652'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36958480', '36957332', '36958479'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36974793', '36970073'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'43423803', '36957265'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43425414', '43426082'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 418, in run_qcschema
exit_printing(start_time=start_time, success=True)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/extras.py", line 76, in exit_printing
run_time = run_time[0] + '.' + run_time[1][:2]
IndexError: list index out of range



ids :
{'43424946'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 290, in scf_iterate
self.form_G()
MemoryError: std::bad_alloc



ids :
{'43424672'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,171) and (172,1) not aligned: 171 (dim 1) != 172 (dim 0)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,159) and (160,1) not aligned: 159 (dim 1) != 160 (dim 0)


ids :
{'43423935'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43422727'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-06-30 12:56 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 70902 866 5287

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 269

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36960675', '36966527', '36973357', '36973885', '36973886', '36974611',
'36979965', '36987818', '37012171', '37013272', '37013536', '37016485',
'43419148', '43419725', '43419753', '43419917', '43421416', '43421587',
'43421690', '43421768', '43421785', '43421817', '43421914', '43422008',
'43423405', '43423981', '43424659', '43424889', '43425072', '43425095',
'43425109', '43425524', '43425531', '43425807', '43425857', '43425896',
'43425900', '43425952', '43425994', '43425996', '43425997', '43426071',
'43426075', '43426159', '43426165', '43426247', '43426249', '43426288',
'43426293', '43426321', '43426334', '43426377', '43426378', '43426380',
'43426397', '43426410', '43426411', '43426472', '43426492', '43426493',
'43426511', '43426537', '43426577', '43426578', '43426581', '43426591',
'43426592', '43426593', '43426594', '43426596', '43426605', '43426609',
'43426615', '43426666', '43426668', '43426670', '43426689', '43426697',
'43426712', '43426737', '43426751', '43426762', '43426765', '43426774',
'43426777', '43426782', '43426820', '43426821', '43426828', '43426834',
'43426838', '43426840', '43426845', '43426861', '43426866', '43426887',
'43426889', '43426893', '43426910', '43426916', '43426926', '43426934',
'43426941', '43426946', '43426947', '43426949', '43426953', '43426964',
'43426966', '43426972', '43426996', '43426998', '43427001', '43427010',
'43427022', '43427023', '43427053', '43427090', '43427100', '43427103',
'43427104', '43427112', '43427113', '43427130', '43427146', '43427152',
'43427158', '43427159', '43427162', '43427175', '43427176', '43427187',
'43427188', '43427196', '43427197', '43427200', '43427201', '43427211',
'43427244', '43427280', '43427288', '43427289', '43427314', '43427317',
'43427318', '43427320', '43427324', '43427331', '43427353', '43427355',
'43427360', '43427368', '43427369', '43427374', '43427376', '43427388',
'43427389', '43427396', '43427418', '43427419', '43427422', '43427423',
'43427452', '43427453', '43427454', '43427492', '43427494', '43427502',
'43427503', '43427506', '43427507', '43427509', '43427510', '43427511',
'43427518', '43427519', '43427520', '43427529', '43427532', '43427563',
'43427569', '43427576', '43427577', '43427579', '43427580', '43427586',
'43427587', '43427588', '43427591', '43427596', '43427603', '43427610',
'43427614', '43427616', '43427629', '43427657', '43427660', '43427668',
'43427669', '43427670', '43427672', '43427720', '43427726', '43427739',
'43427743', '43427752', '43427762', '43427765', '43427782', '43427783',
'43427793', '43427813', '43427824', '43427828', '43427830', '43427834',
'43427844', '43427860', '43427862', '43427871', '43427874', '43427881',
'43427889', '43427901', '43427997', '43428004', '43428009', '43428014',
'43428023', '43428027', '43428035', '43428038', '43428039', '43428056',
'43428057', '43428108', '43428119', '43428120', '43428127', '43428162',
'43428170', '43428177', '43428207', '43428208', '43428210', '43428223',
'43428224', '43428232', '43428261', '43428268', '43428300', '43428305',
'43428326', '43428334', '43428362', '43428363', '43428364', '43428377',
'43428386', '43428392', '43428425', '43428426', '43428427', '43428430',
'43428431', '43428437', '43428453', '43428459', '43428468'}
-------------------------------------
-------------------------------------
count : 150

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 121, in compute
pversion = parse_version(self.get_version())
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 90, in get_version
exc["proc"].wait(timeout=30)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/subprocess.py", line 1019, in wait
return self._wait(timeout=timeout)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/subprocess.py", line 1645, in _wait
raise TimeoutExpired(self.args, timeout)
subprocess.TimeoutExpired: Command '['/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/bin/psi4', '--version']' timed out after 30 seconds



ids :
{'43422066', '43422068', '43422129', '43422152', '43422163', '43422281',
'43422295', '43422324', '43422326', '43422337', '43422416', '43422428',
'43422441', '43422445', '43422509', '43422530', '43422537', '43422568',
'43422617', '43422664', '43422671', '43422675', '43422678', '43422727',
'43422750', '43422753', '43422765', '43422773', '43422779', '43422782',
'43422792', '43422815', '43422821', '43422836', '43422850', '43422857',
'43422858', '43422860', '43422874', '43422917', '43422920', '43422921',
'43423055', '43423069', '43423140', '43423232', '43423244', '43423302',
'43423314', '43423362', '43423368', '43423388', '43423389', '43423394',
'43423396', '43423397', '43423456', '43423457', '43423458', '43423554',
'43423572', '43423573', '43423576', '43423593', '43423598', '43423602',
'43423604', '43423643', '43423646', '43423649', '43423651', '43423662',
'43423687', '43423721', '43423746', '43423747', '43423760', '43423796',
'43423803', '43423837', '43423841', '43423870', '43423871', '43423873',
'43423880', '43423882', '43423921', '43423935', '43423948', '43423986',
'43424007', '43424047', '43424051', '43424071', '43424139', '43424155',
'43424156', '43424157', '43424164', '43424188', '43424197', '43424259',
'43424267', '43424268', '43424274', '43424299', '43424342', '43424343',
'43424347', '43424357', '43424362', '43424364', '43424390', '43424415',
'43424419', '43424421', '43424440', '43424469', '43424473', '43424475',
'43424588', '43424592', '43424595', '43424621', '43424629', '43424637',
'43424672', '43424690', '43424697', '43424701', '43424702', '43424718',
'43424726', '43424774', '43424777', '43424785', '43424786', '43424788',
'43424789', '43424809', '43424813', '43424815', '43424817', '43424818',
'43424819', '43424874', '43424891', '43424915', '43424935', '43424945'}
-------------------------------------
-------------------------------------
count : 141

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36955761', '36957332', '36960672', '36963709', '36972074', '36972083',
'36972900', '36974058', '36978357', '36978650', '36983764', '37018745',
'43419790', '43419936', '43421200', '43421873', '43423121', '43424754',
'43425397', '43425706', '43425707', '43425709', '43425710', '43425929',
'43425937', '43425972', '43425989', '43425990', '43426003', '43426047',
'43426050', '43426061', '43426064', '43426066', '43426097', '43426099',
'43426110', '43426111', '43426116', '43426128', '43426131', '43426137',
'43426144', '43426152', '43426232', '43426235', '43426251', '43426268',
'43426319', '43426320', '43426331', '43426332', '43426337', '43426342',
'43426344', '43426349', '43426351', '43426376', '43426389', '43426398',
'43426400', '43426408', '43426414', '43426427', '43426446', '43426451',
'43426456', '43426458', '43426459', '43426504', '43426520', '43426528',
'43426561', '43426669', '43426672', '43426683', '43426686', '43426687',
'43426694', '43426707', '43426708', '43426731', '43426753', '43426791',
'43426798', '43426818', '43426822', '43426847', '43426921', '43426927',
'43426981', '43426988', '43426993', '43427018', '43427044', '43427047',
'43427061', '43427108', '43427117', '43427156', '43427180', '43427181',
'43427185', '43427205', '43427256', '43427279', '43427296', '43427343',
'43427432', '43427437', '43427445', '43427467', '43427471', '43427552',
'43427557', '43427558', '43427600', '43427675', '43427676', '43427678',
'43427701', '43427714', '43427728', '43427756', '43427787', '43427827',
'43427878', '43427887', '43427930', '43427934', '43428012', '43428020',
'43428033', '43428034', '43428085', '43428100', '43428158', '43428277',
'43428280', '43428322', '43428376'}
-------------------------------------
-------------------------------------
count : 84

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955216', '36962564', '36969405', '36969442', '36969444', '36969448',
'36970068', '36970071', '36970126', '36970132', '36970273', '36970275',
'36970277', '36970795', '36970797', '36970799', '36970838', '36970840',
'36973016', '36973170', '36973678', '36973882', '36973888', '36974616',
'36974787', '36987645', '36987646', '36987648', '36987649', '36987651',
'37007038', '37007895', '37008930', '37009188', '37010052', '37010055',
'37010287', '37010288', '37010289', '37010293', '37010294', '37010937',
'37010938', '37011125', '37011128', '37011130', '37012165', '37012168',
'37012170', '37012192', '37012197', '37012199', '37012200', '37012605',
'37012607', '37013061', '37013062', '37013538', '37013539', '37013542',
'37013543', '37013545', '37013546', '37013549', '37014101', '37014102',
'37014106', '37014107', '37014212', '37014559', '37014560', '37014589',
'37014612', '37015027', '43421694', '43421695', '43421700', '43426236',
'43427225', '43427229', '43427969', '43427977', '43428024', '43428196'}
-------------------------------------
-------------------------------------
count : 57

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36961358', '36973683', '36984475', '36984479', '37007892', '37009193',
'37009195', '37009197', '37009200', '37009645', '37013065', '37013513',
'37014555', '43419019', '43420744', '43420978', '43421195', '43421699',
'43421762', '43425248', '43425883', '43426253', '43426312', '43426732',
'43426919', '43426935', '43426948', '43426950', '43427040', '43427054',
'43427195', '43427215', '43427230', '43427308', '43427330', '43427434',
'43427444', '43427447', '43427451', '43427457', '43427504', '43427513',
'43427531', '43427539', '43427570', '43427804', '43427835', '43427886',
'43428003', '43428026', '43428083', '43428086', '43428156', '43428412',
'43428418', '43428428', '43428564'}
-------------------------------------
-------------------------------------
count : 41

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36970125', '36974618', '36987643', '36987650', '36987652',
'37008929', '37008935', '37009194', '37010053', '37010286', '37010290',
'37011131', '37011133', '37012163', '37012166', '37012169', '37012194',
'37013540', '37013544', '37014207', '37014209', '37014586', '37014607',
'37014608', '37014609', '37014610', '37014611', '37014613', '37014614',
'37015202', '37015208', '37015776', '43421697', '43427223', '43427593',
'43427806', '43427808', '43427971', '43427975', '43428025'}
-------------------------------------
-------------------------------------
count : 41

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969407', '36969441', '36969445', '36969446', '36970065',
'36970066', '36970067', '36970069', '36970070', '36970072', '36970073',
'36970074', '36970129', '36970130', '36970270', '36970271', '36970833',
'36970836', '36970841', '36972875', '36972881', '36973173', '36973677',
'36973679', '36973680', '36973682', '36973685', '36973883', '36973884',
'36973887', '36974610', '36974615', '36974617', '36974788', '36974793',
'37008936', '37012611', '37013064', '37015201', '37015206'}
-------------------------------------
-------------------------------------
count : 17

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36957014', '36960339', '36963031', '36963515', '36965035', '36981422',
'36983153', '36984477', '36985337', '43420225', '43421167', '43421268',
'43421628', '43425142', '43426229', '43426242', '43426282'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'37010291', '37010292', '37014584', '43421692', '43421701', '43426234',
'43427224', '43427228', '43427595', '43427597', '43427970', '43427972',
'43427973', '43427974', '43427976', '43428197'}
-------------------------------------
-------------------------------------
count : 9

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36958656', '36962162', '36967134', '36973355', '36973861', '37010146',
'43419828', '43426244', '43426928'}
-------------------------------------
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36973676', '36973881', '36974613', '37009640', '37009642', '37012164',
'37014208'}
-------------------------------------
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36973684', '43426298', '43426566', '43426684', '43426907', '43427329',
'43427666'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43425160', '43427517', '43427255', '43427365'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36966327', '36958483', '36958480', '36958479'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 290, in scf_iterate
self.form_G()
MemoryError: std::bad_alloc



ids :
{'43426503', '43421698', '43426311'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 411, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 558, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/driver.py", line 717, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2383, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2288, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1568, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcarchive-worker-openff-psi4/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 464, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'43426237', '36972876', '37012172'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,165) and (166,1) not aligned: 165 (dim 1) != 166 (dim 0)


ids :
{'36965668'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (289,) (288,)


ids :
{'36959992'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (172,) (171,)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.minic
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.1
openforcefield 0.8.4
basis_set_exchange v0.8.13
qcelemental v0.20.0
rdkit 2021.03.3

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-26 15:04 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 74145 2855 55

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2854

None

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'43433116', '43433117', '43433118', '43433120', '43433122', '43433125',
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'43433135', '43433136', '43433137', '43433138', '43433139', '43433140',
'43433141', '43433143', '43433144', '43433145', '43433147', '43433148',
'43433149', '43433150', '43433152', '43433153', '43433154', '43433155',
'43433156', '43433157', '43433160', '43433162', '43433165', '43433166',
'43433167', '43433171', '43433172', '43433175', '43433179', '43433180',
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'43433200', '43433202', '43433203', '43433204'}
-------------------------------------
-------------------------------------
count : 1

FractalServer Service Build and Iterate Error:
Traceback (most recent call last):
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/server.py", line 530, in update_services
finished = service.iterate()
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/torsiondrive_service.py", line 134, in iterate
if self.task_manager.done() is False:
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/service_util.py", line 60, in done
raise KeyError("All tasks did not execute successfully.")
KeyError: 'All tasks did not execute successfully.'


ids :
{'36993480'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.11

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-27 15:21 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 74240 2793 22

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2792

None

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'43433115', '43433116', '43433117', '43433118', '43433120', '43433121',
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'43433133', '43433134', '43433135', '43433136', '43433137', '43433138',
'43433139', '43433140', '43433141', '43433144', '43433145', '43433147',
'43433148', '43433149', '43433150', '43433152', '43433153', '43433154',
'43433155', '43433156', '43433157', '43433160', '43433162', '43433165',
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'43433199', '43433204'}
-------------------------------------
-------------------------------------
count : 1

FractalServer Service Build and Iterate Error:
Traceback (most recent call last):
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/server.py", line 530, in update_services
finished = service.iterate()
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/torsiondrive_service.py", line 134, in iterate
if self.task_manager.done() is False:
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/service_util.py", line 60, in done
raise KeyError("All tasks did not execute successfully.")
KeyError: 'All tasks did not execute successfully.'


ids :
{'36993480'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-28 15:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 74351 2689 15

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2688

None

ids :
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'43433149', '43433150', '43433152', '43433153', '43433154', '43433155',
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'43433193', '43433194', '43433196', '43433198', '43433199', '43433204'}
-------------------------------------
-------------------------------------
count : 1

FractalServer Service Build and Iterate Error:
Traceback (most recent call last):
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/server.py", line 530, in update_services
finished = service.iterate()
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/torsiondrive_service.py", line 134, in iterate
if self.task_manager.done() is False:
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/service_util.py", line 60, in done
raise KeyError("All tasks did not execute successfully.")
KeyError: 'All tasks did not execute successfully.'


ids :
{'36993480'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-31 15:16 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 74429 2624 2

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2623

None

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'43433139', '43433140', '43433141', '43433144', '43433145', '43433147',
'43433148', '43433149', '43433150', '43433152', '43433153', '43433154',
'43433155', '43433156', '43433157', '43433160', '43433162', '43433165',
'43433167', '43433171', '43433172', '43433175', '43433179', '43433180',
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'43433192', '43433193', '43433194', '43433196', '43433198', '43433199',
'43433204'}
-------------------------------------
-------------------------------------
count : 1

FractalServer Service Build and Iterate Error:
Traceback (most recent call last):
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/server.py", line 530, in update_services
finished = service.iterate()
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/torsiondrive_service.py", line 134, in iterate
if self.task_manager.done() is False:
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/service_util.py", line 60, in done
raise KeyError("All tasks did not execute successfully.")
KeyError: 'All tasks did not execute successfully.'


ids :
{'36993480'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-03 14:26 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 74534 2521 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2520

None

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'43432706', '43432707', '43432708', '43432714', '43432717', '43432718',
'43432719', '43432721', '43432722', '43432724', '43432725', '43432726',
'43432727', '43432730', '43432733', '43432735', '43432737', '43432738',
'43432740', '43432742', '43432743', '43432745', '43432746', '43432747',
'43432748', '43432750', '43432751', '43432753', '43432754', '43432755',
'43432756', '43432757', '43432758', '43432759', '43432761', '43432762',
'43432763', '43432764', '43432765', '43432766', '43432767', '43432768',
'43432769', '43432771', '43432773', '43432775', '43432776', '43432777',
'43432778', '43432781', '43432782', '43432783', '43432784', '43432785',
'43432786', '43432788', '43432789', '43432790', '43432791', '43432792',
'43432794', '43432795', '43432796', '43432799', '43432801', '43432802',
'43432805', '43432807', '43432808', '43432810', '43432811', '43432812',
'43432813', '43432814', '43432815', '43432817', '43432818', '43432819',
'43432821', '43432822', '43432823', '43432826', '43432827', '43432831',
'43432835', '43432836', '43432837', '43432838', '43432839', '43432840',
'43432841', '43432843', '43432844', '43432845', '43432846', '43432847',
'43432850', '43432851', '43432852', '43432853', '43432854', '43432855',
'43432857', '43432858', '43432860', '43432861', '43432863', '43432864',
'43432865', '43432867', '43432868', '43432871', '43432873', '43432875',
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'43433039', '43433040', '43433041', '43433042', '43433043', '43433044',
'43433045', '43433046', '43433048', '43433049', '43433050', '43433053',
'43433054', '43433055', '43433057', '43433058', '43433059', '43433060',
'43433061', '43433062', '43433064', '43433065', '43433066', '43433067',
'43433068', '43433069', '43433070', '43433071', '43433073', '43433074',
'43433075', '43433076', '43433077', '43433078', '43433079', '43433080',
'43433082', '43433083', '43433084', '43433085', '43433086', '43433087',
'43433089', '43433091', '43433092', '43433093', '43433094', '43433095',
'43433097', '43433099', '43433100', '43433101', '43433102', '43433105',
'43433106', '43433107', '43433110', '43433112', '43433113', '43433114',
'43433115', '43433116', '43433117', '43433118', '43433120', '43433121',
'43433122', '43433125', '43433129', '43433130', '43433131', '43433132',
'43433133', '43433134', '43433136', '43433137', '43433138', '43433139',
'43433140', '43433141', '43433144', '43433145', '43433147', '43433148',
'43433149', '43433150', '43433152', '43433153', '43433154', '43433155',
'43433156', '43433157', '43433160', '43433162', '43433165', '43433167',
'43433171', '43433172', '43433175', '43433179', '43433180', '43433181',
'43433182', '43433183', '43433184', '43433189', '43433190', '43433192',
'43433193', '43433194', '43433196', '43433198', '43433199', '43433204'}
-------------------------------------
-------------------------------------
count : 1

FractalServer Service Build and Iterate Error:
Traceback (most recent call last):
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/server.py", line 530, in update_services
finished = service.iterate()
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/torsiondrive_service.py", line 134, in iterate
if self.task_manager.done() is False:
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/service_util.py", line 60, in done
raise KeyError("All tasks did not execute successfully.")
KeyError: 'All tasks did not execute successfully.'


ids :
{'36993480'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-07 13:28 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 74548 2507 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2506

None

ids :
{'36955212', '36955213', '36955216', '36955761', '36955814', '36955971',
'36956044', '36956623', '36957014', '36957265', '36957331', '36958480',
'36958656', '36959269', '36959358', '36960339', '36960396', '36960544',
'36960619', '36960672', '36960675', '36962162', '36962564', '36963515',
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'43432691', '43432692', '43432693', '43432694', '43432696', '43432697',
'43432698', '43432699', '43432700', '43432701', '43432703', '43432705',
'43432706', '43432707', '43432708', '43432714', '43432717', '43432718',
'43432719', '43432721', '43432722', '43432724', '43432725', '43432726',
'43432727', '43432730', '43432733', '43432735', '43432737', '43432738',
'43432740', '43432742', '43432743', '43432745', '43432746', '43432747',
'43432748', '43432750', '43432751', '43432753', '43432754', '43432755',
'43432757', '43432758', '43432759', '43432761', '43432762', '43432763',
'43432764', '43432765', '43432766', '43432767', '43432768', '43432769',
'43432771', '43432773', '43432775', '43432776', '43432777', '43432778',
'43432781', '43432782', '43432783', '43432784', '43432785', '43432786',
'43432788', '43432789', '43432790', '43432791', '43432792', '43432794',
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'43432807', '43432808', '43432810', '43432811', '43432812', '43432813',
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'43432971', '43432972', '43432973', '43432974', '43432975', '43432976',
'43432977', '43432978', '43432979', '43432980', '43432982', '43432983',
'43432984', '43432985', '43432986', '43432990', '43432991', '43432992',
'43432993', '43432994', '43432995', '43432997', '43432998', '43432999',
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'43433030', '43433033', '43433037', '43433038', '43433039', '43433040',
'43433041', '43433042', '43433043', '43433044', '43433045', '43433046',
'43433048', '43433049', '43433050', '43433053', '43433054', '43433055',
'43433057', '43433058', '43433059', '43433060', '43433061', '43433062',
'43433064', '43433065', '43433066', '43433067', '43433068', '43433069',
'43433070', '43433071', '43433073', '43433074', '43433075', '43433076',
'43433077', '43433078', '43433079', '43433080', '43433082', '43433083',
'43433084', '43433085', '43433086', '43433087', '43433089', '43433091',
'43433092', '43433093', '43433094', '43433095', '43433097', '43433099',
'43433100', '43433101', '43433102', '43433105', '43433106', '43433107',
'43433110', '43433112', '43433113', '43433114', '43433115', '43433116',
'43433117', '43433118', '43433120', '43433121', '43433122', '43433125',
'43433129', '43433130', '43433131', '43433132', '43433133', '43433134',
'43433136', '43433137', '43433138', '43433139', '43433140', '43433141',
'43433144', '43433145', '43433147', '43433148', '43433149', '43433150',
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'43433160', '43433162', '43433165', '43433167', '43433171', '43433172',
'43433175', '43433179', '43433180', '43433181', '43433182', '43433183',
'43433184', '43433189', '43433190', '43433192', '43433193', '43433194',
'43433196', '43433198', '43433199', '43433204'}
-------------------------------------
-------------------------------------
count : 1

FractalServer Service Build and Iterate Error:
Traceback (most recent call last):
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/server.py", line 530, in update_services
finished = service.iterate()
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/torsiondrive_service.py", line 134, in iterate
if self.task_manager.done() is False:
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/service_util.py", line 60, in done
raise KeyError("All tasks did not execute successfully.")
KeyError: 'All tasks did not execute successfully.'


ids :
{'36993480'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-08 15:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 74595 279 2181

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 278

None

ids :
{'36955212', '36955213', '36955216', '36955761', '36955814', '36955971',
'36956044', '36956623', '36957014', '36957265', '36959358', '36960339',
'36962162', '36962564', '36963515', '36969407', '36969441', '36969442',
'36969443', '36969444', '36969445', '36969446', '36969447', '36969448',
'36969738', '36970065', '36970066', '36970067', '36970068', '36970069',
'36970070', '36970071', '36970072', '36970073', '36970074', '36970125',
'36970126', '36970128', '36970129', '36970130', '36970131', '36970132',
'36970270', '36970271', '36970273', '36970275', '36970277', '36970467',
'36970795', '36970797', '36970799', '36970833', '36970836', '36970838',
'36970840', '36970841', '36972074', '36972875', '36972876', '36972878',
'36972881', '36972900', '36973163', '36973170', '36973173', '36973357',
'36973676', '36973677', '36973678', '36973679', '36973680', '36973681',
'36973682', '36973683', '36973684', '36973685', '36973861', '36973881',
'36973882', '36973883', '36973884', '36973885', '36973886', '36973887',
'36973888', '36974058', '36974610', '36974611', '36974613', '36974615',
'36974616', '36974617', '36974618', '36974787', '36974788', '36974793',
'36976307', '36978357', '36978650', '36979965', '36983153', '36983764',
'36984403', '36984473', '36984475', '36984477', '36984479', '36984480',
'36985337', '36987643', '36987644', '36987645', '36987646', '36987648',
'36987649', '36987650', '36987651', '36987652', '36987818', '36988532',
'36989542', '36992974', '37007038', '37007892', '37007895', '37008529',
'37008535', '37008927', '37008928', '37008929', '37008930', '37008935',
'37008936', '37009188', '37009193', '37009194', '37009195', '37009197',
'37009200', '37009640', '37009642', '37009645', '37010052', '37010053',
'37010055', '37010056', '37010146', '37010285', '37010286', '37010287',
'37010288', '37010289', '37010290', '37010291', '37010292', '37010293',
'37010294', '37010937', '37010938', '37011125', '37011128', '37011130',
'37011131', '37011133', '37012163', '37012164', '37012165', '37012166',
'37012168', '37012169', '37012170', '37012171', '37012172', '37012192',
'37012194', '37012196', '37012197', '37012199', '37012200', '37012605',
'37012611', '37013061', '37013062', '37013064', '37013065', '37013067',
'37013513', '37013536', '37013538', '37013539', '37013540', '37013542',
'37013543', '37013544', '37013545', '37013546', '37013549', '37014101',
'37014102', '37014106', '37014107', '37014208', '37014209', '37014212',
'37014555', '37014559', '37014560', '37014584', '37014586', '37014589',
'37014607', '37014608', '37014610', '37014612', '37014613', '37014614',
'37015027', '37015199', '37015201', '37015202', '37015206', '37015208',
'37015776', '37016485', '37017093', '37018745', '43419019', '43419145',
'43419790', '43419828', '43421268', '43421628', '43421692', '43421693',
'43421694', '43421695', '43421696', '43421697', '43421698', '43421699',
'43421700', '43421701', '43422068', '43422678', '43422727', '43422753',
'43423457', '43423458', '43424697', '43425142', '43426097', '43426928',
'43427223', '43427224', '43427225', '43427228', '43427229', '43427593',
'43427597', '43427806', '43427808', '43427971', '43427972', '43427973',
'43427974', '43427975', '43427976', '43427977', '43428002', '43428025',
'43428026', '43428029', '43428196', '43428197', '43428198', '43428961',
'43429532', '43429535'}
-------------------------------------
-------------------------------------
count : 1

FractalServer Service Build and Iterate Error:
Traceback (most recent call last):
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/server.py", line 530, in update_services
finished = service.iterate()
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/torsiondrive_service.py", line 134, in iterate
if self.task_manager.done() is False:
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/service_util.py", line 60, in done
raise KeyError("All tasks did not execute successfully.")
KeyError: 'All tasks did not execute successfully.'


ids :
{'36993480'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-09 17:52 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 74697 277 2081

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 276

None

ids :
{'36955212', '36955213', '36955216', '36955761', '36955814', '36955971',
'36957014', '36957265', '36959358', '36960339', '36960396', '36960544',
'36962162', '36962564', '36963515', '36967134', '36968078', '36968303',
'36969405', '36969406', '36969407', '36969441', '36969442', '36969443',
'36969445', '36969446', '36969447', '36969448', '36969738', '36970065',
'36970066', '36970067', '36970068', '36970069', '36970070', '36970071',
'36970072', '36970073', '36970074', '36970126', '36970129', '36970130',
'36970131', '36970132', '36970270', '36970271', '36970273', '36970275',
'36970277', '36970467', '36970795', '36970797', '36970833', '36970836',
'36970838', '36970840', '36970841', '36972074', '36972875', '36972876',
'36972878', '36972900', '36973016', '36973163', '36973170', '36973173',
'36973676', '36973677', '36973678', '36973679', '36973680', '36973681',
'36973682', '36973683', '36973684', '36973685', '36973881', '36973882',
'36973883', '36973884', '36973885', '36973886', '36973887', '36973888',
'36974058', '36974610', '36974611', '36974613', '36974615', '36974616',
'36974617', '36974787', '36974788', '36974793', '36976307', '36978357',
'36978650', '36984403', '36984473', '36984475', '36984477', '36984479',
'36987426', '36987643', '36987644', '36987645', '36987646', '36987648',
'36987649', '36987650', '36987651', '36987652', '36987818', '36988532',
'36989542', '36992974', '36993871', '37007038', '37007892', '37007895',
'37008529', '37008927', '37008928', '37008929', '37008930', '37008935',
'37008936', '37009188', '37009193', '37009194', '37009195', '37009197',
'37009640', '37009642', '37009645', '37010052', '37010053', '37010055',
'37010056', '37010146', '37010285', '37010286', '37010287', '37010288',
'37010289', '37010290', '37010291', '37010292', '37010293', '37010294',
'37010626', '37010937', '37010938', '37011125', '37011128', '37011130',
'37011131', '37011133', '37012163', '37012164', '37012165', '37012166',
'37012168', '37012169', '37012170', '37012171', '37012172', '37012192',
'37012194', '37012196', '37012197', '37012199', '37012200', '37012611',
'37013061', '37013062', '37013067', '37013272', '37013513', '37013536',
'37013538', '37013539', '37013540', '37013542', '37013543', '37013544',
'37013545', '37013546', '37013549', '37014101', '37014102', '37014106',
'37014107', '37014207', '37014208', '37014209', '37014212', '37014555',
'37014559', '37014560', '37014584', '37014589', '37014607', '37014608',
'37014610', '37014611', '37014612', '37014613', '37014614', '37015027',
'37015199', '37015202', '37015206', '37015208', '37015776', '37016485',
'37017093', '37018745', '43419145', '43419828', '43420225', '43421268',
'43421695', '43421696', '43421697', '43421698', '43421699', '43421700',
'43421701', '43422678', '43422727', '43422753', '43423458', '43423870',
'43423935', '43425289', '43425707', '43426234', '43426236', '43426237',
'43426282', '43427182', '43427223', '43427224', '43427229', '43427230',
'43427388', '43427593', '43427595', '43427712', '43427808', '43427969',
'43427970', '43427973', '43427974', '43427975', '43427976', '43427977',
'43428024', '43428025', '43428192', '43428196', '43428197', '43428198',
'43428538', '43429398', '43429735', '43429753', '43429767', '43429768',
'43429769', '43429770', '43429771', '43429772', '43429773', '43429775'}
-------------------------------------
-------------------------------------
count : 1

FractalServer Service Build and Iterate Error:
Traceback (most recent call last):
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/server.py", line 530, in update_services
finished = service.iterate()
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/torsiondrive_service.py", line 134, in iterate
if self.task_manager.done() is False:
File "/home/qcarchive/miniconda3/envs/qcaprod_v15_2_2_final/lib/python3.9/site-packages/qcfractal/services/service_util.py", line 60, in done
raise KeyError("All tasks did not execute successfully.")
KeyError: 'All tasks did not execute successfully.'


ids :
{'36993480'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-10 14:38 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 74722 239 2094

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 239

None

ids :
{'36955212', '36955213', '36955216', '36955761', '36955814', '36956044',
'36957265', '36958656', '36959358', '36960619', '36962564', '36963709',
'36965668', '36967134', '36969406', '36969407', '36969441', '36969442',
'36969443', '36969445', '36969446', '36969447', '36969738', '36970065',
'36970066', '36970067', '36970068', '36970070', '36970071', '36970072',
'36970073', '36970074', '36970125', '36970126', '36970129', '36970130',
'36970131', '36970132', '36970270', '36970271', '36970273', '36970275',
'36970277', '36970795', '36970797', '36970799', '36970833', '36970836',
'36970838', '36970840', '36970841', '36972074', '36972876', '36972878',
'36972881', '36972900', '36973016', '36973163', '36973173', '36973357',
'36973676', '36973677', '36973679', '36973680', '36973681', '36973682',
'36973683', '36973684', '36973685', '36973861', '36973881', '36973882',
'36973883', '36973885', '36973888', '36974058', '36974610', '36974611',
'36974613', '36974615', '36974616', '36974617', '36974788', '36974793',
'36976307', '36978357', '36978650', '36979965', '36983153', '36984475',
'36984477', '36984479', '36985337', '36987643', '36987644', '36987645',
'36987646', '36987648', '36987649', '36987650', '36987651', '36987652',
'36989542', '36993871', '37007038', '37007895', '37008529', '37008535',
'37008927', '37008928', '37008929', '37008930', '37008935', '37008936',
'37009188', '37009194', '37009197', '37009200', '37009640', '37009642',
'37009645', '37010052', '37010053', '37010056', '37010146', '37010285',
'37010286', '37010287', '37010289', '37010290', '37010291', '37010292',
'37010294', '37010937', '37011125', '37011128', '37012163', '37012164',
'37012165', '37012168', '37012169', '37012172', '37012192', '37012194',
'37012196', '37012197', '37012199', '37012200', '37012605', '37012611',
'37013061', '37013062', '37013065', '37013067', '37013513', '37013536',
'37013538', '37013539', '37013540', '37013542', '37013543', '37013545',
'37013546', '37013549', '37014101', '37014102', '37014207', '37014208',
'37014209', '37014212', '37014559', '37014560', '37014584', '37014586',
'37014589', '37014607', '37014608', '37014610', '37014611', '37014612',
'37014613', '37014614', '37015027', '37015199', '37015202', '37015206',
'37015208', '37015776', '37016485', '37017093', '37018745', '43419019',
'43419790', '43421195', '43421628', '43421692', '43421693', '43421694',
'43421696', '43421699', '43421700', '43421701', '43422068', '43423457',
'43423935', '43424697', '43425142', '43426234', '43426237', '43426928',
'43427224', '43427228', '43427597', '43427806', '43427971', '43427972',
'43427973', '43427974', '43427975', '43427976', '43427977', '43428002',
'43428024', '43428025', '43428026', '43428029', '43428192', '43428196',
'43428197', '43428198', '43428961', '43429767', '43429768', '43429769',
'43429770', '43429772', '43429774', '43429775', '43429883'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-24 03:08 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 76669 384 2

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 115

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969405', '36969448', '36973170', '36973678', '36973681', '36973683',
'36973684', '36973882', '36973888', '36974616', '36974787', '36987643',
'36987645', '36987648', '36987649', '36987650', '36987651', '36987652',
'37007038', '37007895', '37008529', '37008927', '37008928', '37008929',
'37008930', '37008935', '37009188', '37009193', '37009194', '37009195',
'37009197', '37009200', '37010052', '37010053', '37010055', '37010288',
'37010289', '37010290', '37010291', '37010293', '37010937', '37011130',
'37011131', '37011133', '37012163', '37012166', '37012168', '37012170',
'37012192', '37012197', '37012605', '37013061', '37013062', '37013538',
'37013540', '37013543', '37013549', '37014212', '37014555', '37014560',
'37014589', '37014608', '37014610', '37014612', '37015202', '37015208',
'37015776', '43421692', '43421693', '43421694', '43421695', '43421696',
'43421697', '43421698', '43421700', '43421701', '43426236', '43427223',
'43427224', '43427225', '43427228', '43427229', '43427230', '43427593',
'43427595', '43427597', '43427806', '43427808', '43427969', '43427970',
'43427972', '43427973', '43427974', '43427975', '43427976', '43427977',
'43428024', '43428025', '43428029', '43428192', '43428197', '43429768',
'43429769', '43429771', '43429772', '43429773', '43429774', '43429775',
'43432437', '43432438', '43432440', '43432441', '43432442', '43432444',
'43432445'}
-------------------------------------
-------------------------------------
count : 70

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36962564', '36969442', '36969444', '36969447',
'36969738', '36970068', '36970071', '36970125', '36970126', '36970131',
'36970132', '36970273', '36970275', '36970277', '36970795', '36970797',
'36970799', '36970838', '36970840', '36973016', '36987644', '36987646',
'37008535', '37010056', '37010285', '37010286', '37010287', '37010292',
'37010294', '37010938', '37011125', '37011128', '37012165', '37012169',
'37012194', '37012196', '37012199', '37012200', '37012607', '37013065',
'37013067', '37013539', '37013542', '37013544', '37013545', '37013546',
'37014101', '37014102', '37014106', '37014107', '37014209', '37014559',
'37014584', '37014586', '37014607', '37014609', '37014611', '37014613',
'37014614', '37015027', '43421699', '43426234', '43427971', '43428026',
'43428196', '43429767', '43429770', '43432439'}
-------------------------------------
-------------------------------------
count : 43

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36955971', '36956044', '36956623', '36957014', '36959269', '36960339',
'36960544', '36960675', '36963515', '36965035', '36968078', '36970467',
'36973357', '36974058', '36978357', '36978650', '36983153', '36984403',
'36984477', '36985337', '36987818', '37010146', '37010626', '37018745',
'43419828', '43420225', '43421268', '43422678', '43422753', '43423457',
'43423870', '43426097', '43427182', '43427388', '43427712', '43428961',
'43429398', '43429883', '43429976', '43430638', '43431075', '43431129',
'43432131'}
-------------------------------------
-------------------------------------
count : 36

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36957331', '36960396', '36962162', '36979965', '36983764', '36987426',
'37013513', '43421195', '43424697', '43425707', '43429997', '43430214',
'43430257', '43430273', '43430385', '43430613', '43430918', '43430942',
'43430946', '43430956', '43431048', '43431055', '43431097', '43431238',
'43431308', '43431398', '43431475', '43431558', '43431592', '43431690',
'43431750', '43431878', '43432145', '43432392', '43432956', '43432985'}
-------------------------------------
-------------------------------------
count : 36

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970069', '36970128', '36973173', '36973676', '36973677', '36973679',
'36973680', '36973682', '36973685', '36973881', '36973883', '36973884',
'36973885', '36973886', '36973887', '36974610', '36974611', '36974613',
'36974615', '36974617', '36974618', '36974788', '36974793', '36984475',
'36984479', '37007892', '37008936', '37009642', '37009645', '37012171',
'37013064', '37014207', '37015199', '37015201', '43426237', '43428198'}
-------------------------------------
-------------------------------------
count : 31

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969406', '36969407', '36969441', '36969443', '36969445',
'36969446', '36970065', '36970066', '36970067', '36970070', '36970072',
'36970073', '36970074', '36970129', '36970130', '36970270', '36970271',
'36970833', '36970836', '36970841', '36972876', '36972878', '36972881',
'37009640', '37012164', '37012172', '37012611', '37013536', '37014208',
'37015206'}
-------------------------------------
-------------------------------------
count : 18

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36955761', '36958656', '36960619', '36963709', '36967134', '36968303',
'36972074', '36972900', '36973861', '37013272', '43419019', '43421628',
'43422068', '43425142', '43426928', '43428002', '43428538', '43432387'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol1/pbehara/.conda/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol1/pbehara/.conda/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol1/pbehara/.conda/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'43432505', '43432990', '43432551', '43432509', '43432984'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43430612', '43422727'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/data/homezvol1/pbehara/.conda/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/data/homezvol1/pbehara/.conda/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/data/homezvol1/pbehara/.conda/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/data/homezvol1/pbehara/.conda/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/data/homezvol1/pbehara/.conda/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/data/homezvol1/pbehara/.conda/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36965657', '36965658'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,159) and (160,1) not aligned: 159 (dim 1) != 160 (dim 0)


ids :
{'43423935'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,153) and (154,1) not aligned: 153 (dim 1) != 154 (dim 0)


ids :
{'43423458'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,130) and (131,1) not aligned: 130 (dim 1) != 131 (dim 0)


ids :
{'43430141'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (172,) (171,)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (168,) (169,)


ids :
{'43419790'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (156,) (154,)


ids :
{'43430386'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'36993480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (155,)


ids :
{'43425289'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/qcengine/config.py", line 53, in get_global
_global_values["cpu_brand"] = _global_values["cpuinfo"]["brand_raw"]
KeyError: 'brand_raw'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1582, in scf_helper
disp_energy = scf_wfn._disp_functor.compute_energy(scf_wfn.molecule(), scf_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/empirical_dispersion.py", line 215, in compute_energy
local_options={"scratch_directory": core.IOManager.shared_object().get_default_path()})
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/qcengine/compute.py", line 83, in compute
config = get_config(local_options=local_options)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/qcengine/config.py", line 279, in get_config
node = get_node_descriptor(hostname)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/qcengine/config.py", line 233, in get_node_descriptor
hostname = get_global("hostname")
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/qcengine/config.py", line 56, in get_global
_global_values["cpu_brand"] = _global_values["cpuinfo"]["brand"]
KeyError: 'brand'



ids :
{'43430403'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43431373'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/qcengine/config.py", line 53, in get_global
_global_values["cpu_brand"] = _global_values["cpuinfo"]["brand_raw"]
KeyError: 'brand_raw'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1582, in scf_helper
disp_energy = scf_wfn._disp_functor.compute_energy(scf_wfn.molecule(), scf_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/empirical_dispersion.py", line 215, in compute_energy
local_options={"scratch_directory": core.IOManager.shared_object().get_default_path()})
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/qcengine/compute.py", line 83, in compute
config = get_config(local_options=local_options)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/qcengine/config.py", line 279, in get_config
node = get_node_descriptor(hostname)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/qcengine/config.py", line 233, in get_node_descriptor
hostname = get_global("hostname")
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/qcengine/config.py", line 56, in get_global
_global_values["cpu_brand"] = _global_values["cpuinfo"]["brand"]
KeyError: 'brand'



ids :
{'43430449'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'43433129'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'43433116'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,165) and (166,1) not aligned: 165 (dim 1) != 166 (dim 0)


ids :
{'36965668'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-08-12/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.2

@dotsdl
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Member Author

dotsdl commented Nov 24, 2021

This dataset is probably about as complete as it will get. Will let go for up to a week longer, then mark as Archived/Complete.

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-24 13:05 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 76690 274 91

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 135

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969405', '36969442', '36969447', '36969448', '36969738', '36970068',
'36970071', '36970125', '36970126', '36970131', '36970132', '36970273',
'36970275', '36970277', '36970795', '36970799', '36970838', '36973016',
'36973170', '36973678', '36973681', '36973683', '36973684', '36973882',
'36974616', '36974787', '36987643', '36987644', '36987645', '36987648',
'36987649', '36987652', '37007038', '37008529', '37008930', '37008935',
'37009188', '37009193', '37009197', '37009200', '37010052', '37010055',
'37010056', '37010286', '37010288', '37010290', '37010291', '37010292',
'37010293', '37010294', '37010937', '37010938', '37011125', '37011131',
'37011133', '37012163', '37012166', '37012168', '37012169', '37012196',
'37012199', '37012200', '37012605', '37013061', '37013065', '37013067',
'37013538', '37013539', '37013540', '37013542', '37013544', '37013545',
'37013549', '37014101', '37014102', '37014106', '37014107', '37014209',
'37014212', '37014555', '37014559', '37014560', '37014584', '37014586',
'37014589', '37014608', '37014610', '37014611', '37014612', '37014613',
'37015027', '37015202', '37015208', '37015776', '43421693', '43421694',
'43421695', '43421696', '43421697', '43421698', '43421699', '43421701',
'43426236', '43427224', '43427225', '43427228', '43427229', '43427595',
'43427597', '43427806', '43427808', '43427969', '43427971', '43427972',
'43427976', '43428026', '43428029', '43428192', '43428196', '43428197',
'43429767', '43429768', '43429769', '43429770', '43429772', '43429773',
'43429774', '43429775', '43432437', '43432438', '43432439', '43432441',
'43432442', '43432444', '43432445'}
-------------------------------------
-------------------------------------
count : 54

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969406', '36969407', '36969441', '36969443', '36969446',
'36970065', '36970066', '36970067', '36970069', '36970070', '36970073',
'36970074', '36970128', '36970129', '36970130', '36970270', '36970271',
'36970833', '36970841', '36972876', '36972878', '36972881', '36973676',
'36973677', '36973679', '36973682', '36973685', '36973881', '36973883',
'36973884', '36973885', '36974610', '36974613', '36974615', '36974617',
'36974618', '36974788', '37008936', '37009640', '37009642', '37009645',
'37012164', '37012171', '37012172', '37012611', '37013536', '37014207',
'37014208', '37015199', '37015201', '37015206', '43426237', '43428198'}
-------------------------------------
-------------------------------------
count : 39

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36962564', '36969444', '36970797', '36970840',
'36973888', '36987646', '36987650', '37007895', '37008535', '37008928',
'37008929', '37009194', '37009195', '37010053', '37010287', '37010289',
'37011128', '37011130', '37012165', '37012170', '37012192', '37012194',
'37012197', '37012607', '37013062', '37013546', '37014607', '37014614',
'43421692', '43421700', '43427593', '43427970', '43427973', '43427977',
'43428024', '43428025', '43432440'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970072', '36970836', '36973173', '36973680', '36973886', '36973887',
'36974611', '36974793', '36984475', '36984479', '37007892'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43423457', '36972875', '43431048', '43432984'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36983764', '36978650', '36984477', '37018745'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36957014', '36958656', '36978357'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,159) and (160,1) not aligned: 159 (dim 1) != 160 (dim 0)


ids :
{'43422678', '43423935'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'36993480', '43423458'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43428961', '43431129'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,130) and (131,1) not aligned: 130 (dim 1) != 131 (dim 0)


ids :
{'43430141'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43430612'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (155,)


ids :
{'43425289'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,171) and (172,1) not aligned: 171 (dim 1) != 172 (dim 0)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (180,) (182,)


ids :
{'36955814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (166,) (165,)


ids :
{'36965668'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43422727'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (156,) (155,)


ids :
{'43430386'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-25 12:50 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 76700 323 32

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 148

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36969405', '36969442', '36969444', '36969447',
'36969448', '36969738', '36970068', '36970125', '36970126', '36970131',
'36970132', '36970273', '36970275', '36970277', '36970795', '36970799',
'36970838', '36973016', '36973170', '36973678', '36973683', '36973684',
'36973888', '36974616', '36987643', '36987645', '36987646', '36987648',
'36987649', '36987650', '36987651', '36987652', '37007038', '37007895',
'37008529', '37008928', '37008929', '37008935', '37009193', '37009197',
'37010052', '37010053', '37010055', '37010056', '37010285', '37010286',
'37010287', '37010288', '37010289', '37010291', '37010292', '37010293',
'37010937', '37010938', '37011125', '37011128', '37011131', '37012163',
'37012165', '37012166', '37012168', '37012169', '37012170', '37012192',
'37012194', '37012196', '37012197', '37012199', '37012200', '37012605',
'37013061', '37013062', '37013065', '37013067', '37013538', '37013539',
'37013540', '37013543', '37013545', '37013546', '37013549', '37014101',
'37014102', '37014107', '37014209', '37014212', '37014555', '37014560',
'37014584', '37014586', '37014607', '37014608', '37014609', '37014610',
'37014611', '37014612', '37014613', '37014614', '37015027', '37015202',
'37015208', '37015776', '43421693', '43421695', '43421696', '43421697',
'43421698', '43421699', '43421700', '43421701', '43426234', '43426236',
'43427223', '43427224', '43427225', '43427228', '43427229', '43427593',
'43427595', '43427597', '43427808', '43427969', '43427971', '43427973',
'43427976', '43427977', '43428024', '43428025', '43428026', '43428029',
'43428192', '43428197', '43429767', '43429771', '43429772', '43429773',
'43429774', '43429775', '43432437', '43432438', '43432439', '43432440',
'43432441', '43432442', '43432444', '43432445'}
-------------------------------------
-------------------------------------
count : 59

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969406', '36969407', '36969441', '36969446', '36970065',
'36970066', '36970067', '36970069', '36970070', '36970072', '36970073',
'36970074', '36970128', '36970129', '36970130', '36970270', '36970271',
'36970833', '36970836', '36972875', '36972876', '36972878', '36972881',
'36973677', '36973679', '36973680', '36973682', '36973685', '36973881',
'36973884', '36973885', '36973886', '36973887', '36974610', '36974611',
'36974613', '36974615', '36974617', '36974618', '36974788', '36974793',
'36984475', '36984479', '37007892', '37008936', '37009640', '37009642',
'37009645', '37012164', '37012171', '37012611', '37013536', '37014207',
'37014208', '37015201', '37015206', '43426237', '43428198'}
-------------------------------------
-------------------------------------
count : 33

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970071', '36970797', '36970840', '36973681', '36973882', '36974787',
'36987644', '37008535', '37008927', '37008930', '37009188', '37009194',
'37009195', '37009200', '37010290', '37010294', '37011133', '37012607',
'37013542', '37013544', '37014106', '37014589', '43421692', '43421694',
'43427230', '43427806', '43427970', '43427974', '43427975', '43428196',
'43429768', '43429769', '43429770'}
-------------------------------------
-------------------------------------
count : 30

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36955761', '36955971', '36956623', '36957014', '36960339', '36960619',
'36960675', '36962162', '36965035', '36968078', '36973357', '36974058',
'36978357', '36978650', '36979965', '36983153', '36984477', '36985337',
'37010626', '37013272', '37013513', '43420225', '43421268', '43422753',
'43424697', '43428002', '43428538', '43428961', '43430638', '43431129'}
-------------------------------------
-------------------------------------
count : 19

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36956044', '36958656', '36959269', '36960396', '36960544', '36967134',
'36972074', '36972900', '36987426', '37018745', '43421628', '43422678',
'43425707', '43427388', '43429398', '43429883', '43429976', '43431075',
'43432551'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969443', '36970841', '36973173', '36973676', '36973883', '37012172',
'37013064', '37015199'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43432984', '43431475', '36973861', '36963515'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43426928', '43427182', '43419828'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'43423458', '36993480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (166,) (165,)


ids :
{'36965668'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,171) and (172,1) not aligned: 171 (dim 1) != 172 (dim 0)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,159) and (160,1) not aligned: 159 (dim 1) != 160 (dim 0)


ids :
{'43423935'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,130) and (131,1) not aligned: 130 (dim 1) != 131 (dim 0)


ids :
{'43430141'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (182,) (181,)


ids :
{'43432990'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (180,) (182,)


ids :
{'36955814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43430612'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (155,) (156,)


ids :
{'43430386'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (155,)


ids :
{'43425289'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.2

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-26 13:00 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 76706 308 41

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 161

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36969405', '36969444', '36969447', '36969448',
'36969738', '36970068', '36970125', '36970126', '36970131', '36970132',
'36970273', '36970275', '36970277', '36970795', '36970797', '36970799',
'36970840', '36973016', '36973170', '36973678', '36973681', '36973683',
'36973684', '36973882', '36973888', '36974616', '36974787', '36987643',
'36987644', '36987645', '36987646', '36987648', '36987649', '36987650',
'36987652', '37007038', '37008529', '37008535', '37008927', '37008928',
'37008929', '37008930', '37008935', '37009193', '37009194', '37009195',
'37009197', '37009200', '37010052', '37010055', '37010056', '37010285',
'37010286', '37010287', '37010288', '37010289', '37010291', '37010292',
'37010293', '37010937', '37011125', '37011128', '37011131', '37011133',
'37012163', '37012165', '37012166', '37012168', '37012169', '37012170',
'37012192', '37012196', '37012197', '37012199', '37012200', '37012605',
'37012607', '37013061', '37013062', '37013065', '37013067', '37013538',
'37013539', '37013540', '37013542', '37013543', '37013544', '37013545',
'37013549', '37014101', '37014102', '37014107', '37014209', '37014212',
'37014555', '37014560', '37014584', '37014586', '37014589', '37014607',
'37014608', '37014609', '37014610', '37014611', '37014612', '37014613',
'37014614', '37015027', '37015202', '37015776', '43421692', '43421693',
'43421694', '43421695', '43421696', '43421697', '43421698', '43421699',
'43421700', '43421701', '43426234', '43426236', '43427225', '43427228',
'43427229', '43427230', '43427593', '43427595', '43427597', '43427806',
'43427808', '43427969', '43427970', '43427971', '43427973', '43427974',
'43427975', '43427976', '43427977', '43428026', '43428029', '43428192',
'43428196', '43428197', '43429767', '43429768', '43429769', '43429771',
'43429772', '43429773', '43429774', '43429775', '43432437', '43432439',
'43432440', '43432441', '43432442', '43432444', '43432445'}
-------------------------------------
-------------------------------------
count : 60

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969406', '36969441', '36969446', '36970065', '36970066',
'36970067', '36970069', '36970070', '36970072', '36970073', '36970074',
'36970128', '36970130', '36970270', '36970271', '36970833', '36970836',
'36970841', '36972875', '36972876', '36972878', '36972881', '36973173',
'36973676', '36973677', '36973679', '36973680', '36973682', '36973685',
'36973881', '36973883', '36973884', '36973885', '36973886', '36973887',
'36974610', '36974611', '36974613', '36974615', '36974617', '36974618',
'36974788', '36974793', '36984475', '36984479', '37007892', '37009645',
'37012164', '37012171', '37012172', '37012611', '37013064', '37013536',
'37014207', '37014208', '37015201', '37015206', '43426237', '43428198'}
-------------------------------------
-------------------------------------
count : 21

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36956044', '36958656', '36967134', '36968078', '36968303', '36973861',
'36978357', '36979965', '36983764', '36987426', '43419019', '43420225',
'43421268', '43422068', '43423457', '43427182', '43429976', '43430638',
'43432505', '43432551', '43432984'}
-------------------------------------
-------------------------------------
count : 19

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969442', '36970071', '36970838', '36987651', '37007895', '37010053',
'37010290', '37010294', '37010938', '37011130', '37012194', '37014106',
'37015208', '43427223', '43427972', '43428024', '43428025', '43429770',
'43432438'}
-------------------------------------
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969407', '36969443', '36970129', '37008936', '37009640', '37009642',
'37015199'}
-------------------------------------
-------------------------------------
count : 6

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36972074', '37010146', '36963709', '43423870', '43427712', '43425142'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43428002', '36960675', '36985337'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/bin/psi4", line 287, in <module>
handle.write(ret.serialize(encoding))
OSError: [Errno 28] No space left on device



ids :
{'36955971', '36960619', '43419828'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871', '43419790'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'43423458', '36993480'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: PSIO_ERROR: unit = 64, errval = 12
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/bin/psi4", line 287, in <module>
handle.write(ret.serialize(encoding))
OSError: [Errno 28] No space left on device



ids :
{'37013513', '43431075'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: PSIO_ERROR: unit = 64, errval = 12
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/bin/psi4", line 287, in <module>
handle.write(ret.serialize(encoding))
OSError: [Errno 28] No space left on device



ids :
{'36974058', '36957014'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,150) and (151,1) not aligned: 150 (dim 1) != 151 (dim 0)


ids :
{'36970467'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (155,) (154,)


ids :
{'43430386'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,159) and (160,1) not aligned: 159 (dim 1) != 160 (dim 0)


ids :
{'43423935'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,130) and (131,1) not aligned: 130 (dim 1) != 131 (dim 0)


ids :
{'43430141'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (196,) (195,)


ids :
{'36956623'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (180,) (182,)


ids :
{'36955814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (172,) (171,)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43430612'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (159,) (160,)


ids :
{'43422678'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (155,)


ids :
{'43425289'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/q
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-27 12:47 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 76710 315 30

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 152

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36969405', '36969447', '36969448', '36969738',
'36970068', '36970071', '36970125', '36970126', '36970131', '36970273',
'36970275', '36970277', '36970797', '36970799', '36970840', '36973016',
'36973170', '36973678', '36973681', '36973683', '36973684', '36973882',
'36973888', '36974616', '36974787', '36987643', '36987644', '36987645',
'36987646', '36987650', '36987651', '36987652', '37007038', '37007895',
'37008529', '37008535', '37008927', '37008928', '37008929', '37008930',
'37008935', '37009193', '37009195', '37009197', '37009200', '37010052',
'37010053', '37010055', '37010056', '37010285', '37010286', '37010287',
'37010288', '37010289', '37010290', '37010292', '37010293', '37010294',
'37010937', '37010938', '37011125', '37011128', '37011131', '37011133',
'37012163', '37012165', '37012166', '37012168', '37012170', '37012192',
'37012194', '37012196', '37012197', '37012200', '37012605', '37012607',
'37013061', '37013062', '37013065', '37013538', '37013539', '37013542',
'37013543', '37013544', '37013545', '37013549', '37014101', '37014107',
'37014212', '37014555', '37014560', '37014584', '37014586', '37014589',
'37014607', '37014609', '37014610', '37014611', '37014612', '37014613',
'37015027', '37015202', '37015776', '43421692', '43421693', '43421694',
'43421696', '43421697', '43421698', '43421699', '43421700', '43421701',
'43426236', '43427223', '43427225', '43427228', '43427229', '43427230',
'43427593', '43427595', '43427806', '43427808', '43427969', '43427970',
'43427972', '43427973', '43427974', '43427975', '43427976', '43427977',
'43428024', '43428029', '43428192', '43428196', '43428197', '43429767',
'43429769', '43429770', '43429771', '43429772', '43429773', '43429774',
'43429775', '43432437', '43432438', '43432440', '43432441', '43432442',
'43432444', '43432445'}
-------------------------------------
-------------------------------------
count : 59

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969406', '36969407', '36969441', '36969445', '36969446',
'36970065', '36970066', '36970067', '36970070', '36970072', '36970074',
'36970128', '36970129', '36970130', '36970271', '36970833', '36970841',
'36972875', '36972878', '36972881', '36973173', '36973676', '36973677',
'36973679', '36973680', '36973682', '36973685', '36973881', '36973883',
'36973884', '36973885', '36973886', '36973887', '36974610', '36974613',
'36974615', '36974617', '36974618', '36974788', '36974793', '36984475',
'36984479', '37007892', '37008936', '37009640', '37009645', '37012164',
'37012172', '37012611', '37013064', '37013536', '37014207', '37014208',
'37015199', '37015201', '37015206', '43426237', '43428198'}
-------------------------------------
-------------------------------------
count : 27

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36962564', '36969442', '36970795', '36970838', '36987648', '36987649',
'37009188', '37009194', '37010291', '37011130', '37012169', '37012199',
'37013067', '37013540', '37014102', '37014106', '37014559', '37014614',
'37015208', '43426234', '43427224', '43427597', '43427971', '43428025',
'43428026', '43429768', '43432439'}
-------------------------------------
-------------------------------------
count : 27

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36955761', '36955971', '36956044', '36960675', '36962162', '36963515',
'36972900', '36973861', '36978357', '36978650', '36979965', '36983153',
'36985337', '37010146', '37013272', '37013513', '43419828', '43422068',
'43422753', '43423457', '43425707', '43426928', '43427182', '43427388',
'43428002', '43429883', '43432509'}
-------------------------------------
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36960339', '36965035', '43419019', '43420225', '43421195', '43424697',
'43431075'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'37009642', '36970069', '37012171', '36974611', '36970270'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'43423458', '36993480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,159) and (160,1) not aligned: 159 (dim 1) != 160 (dim 0)


ids :
{'43423935'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (182,) (181,)


ids :
{'43432990'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43428538'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (196,) (195,)


ids :
{'36956623'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (180,) (182,)


ids :
{'36955814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43430612'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (151,) (150,)


ids :
{'36970467'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (131,) (130,)


ids :
{'43430141'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'37010626'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: PSIO_ERROR: unit = 64, errval = 12
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/bin/psi4", line 287, in <module>
handle.write(ret.serialize(encoding))
OSError: [Errno 28] No space left on device



ids :
{'43419790'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 550, in temporary_directory
yield tmpdir
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 235, in compute
run_cmd, input_files, ["data.msgpack"], as_binary=["data.msgpack"], scratch_directory=tmpdir
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 483, in execute
proc["outfiles"] = extrafiles
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 119, in __exit__
next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 554, in temporary_directory
shutil.rmtree(tmpdir)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/shutil.py", line 485, in rmtree
onerror(os.lstat, path, sys.exc_info())
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/shutil.py", line 483, in rmtree
orig_st = os.lstat(path)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-829/tmp5sjl3yy6_psi_scratch/tmpncm3xv7u'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 249, in compute
error_type = "execution_error"
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 130, in __exit__
self.gen.throw(type, value, traceback)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 554, in temporary_directory
shutil.rmtree(tmpdir)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/shutil.py", line 485, in rmtree
onerror(os.lstat, path, sys.exc_info())
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/shutil.py", line 483, in rmtree
orig_st = os.lstat(path)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-829/tmp5sjl3yy6_psi_scratch'



ids :
{'36958656'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 550, in temporary_directory
yield tmpdir
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 235, in compute
run_cmd, input_files, ["data.msgpack"], as_binary=["data.msgpack"], scratch_directory=tmpdir
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 483, in execute
proc["outfiles"] = extrafiles
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 119, in __exit__
next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 554, in temporary_directory
shutil.rmtree(tmpdir)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/shutil.py", line 485, in rmtree
onerror(os.lstat, path, sys.exc_info())
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/shutil.py", line 483, in rmtree
orig_st = os.lstat(path)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-812/
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-28 12:54 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 76711 328 16

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 78

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36969405', '36969447', '36970071', '36970277',
'36970795', '36970797', '36970799', '36970838', '36970840', '36973016',
'36973170', '36973678', '36973684', '36974787', '36987648', '36987649',
'36987650', '37007038', '37008535', '37008927', '37008928', '37008929',
'37008930', '37008935', '37009195', '37009197', '37010052', '37010053',
'37010055', '37010056', '37010285', '37010286', '37010287', '37010288',
'37010289', '37010290', '37010291', '37010292', '37010293', '37010938',
'37011125', '37011128', '37011130', '37011131', '37012165', '37012166',
'37012168', '37012169', '37012170', '37012192', '37012194', '37012196',
'37012605', '37012607', '37013061', '37013062', '37013065', '37013067',
'37013539', '37013540', '37013542', '37014102', '37014106', '37014107',
'37014209', '37014212', '37014555', '37014559', '37014560', '37014584',
'37014586', '37014589', '37015027', '37015202', '37015208', '43421695'}
-------------------------------------
-------------------------------------
count : 34

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969406', '36969407', '36969445', '36969446', '36970066', '36970070',
'36970128', '36970129', '36970130', '36970833', '36970836', '36970841',
'36972875', '36972876', '36972878', '36972881', '36973679', '36973680',
'36973685', '36973883', '36973884', '36973885', '36974618', '36974788',
'36974793', '37008936', '37012171', '37012172', '37012611', '37013064',
'37014207', '37014208', '37015199', '37015201'}
-------------------------------------
-------------------------------------
count : 25

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36962564', '36969442', '36969448', '36969738', '36970126', '36970131',
'36970132', '36973681', '36973683', '36973882', '36973888', '36974616',
'36987643', '36987644', '36987645', '36987646', '37011133', '37012163',
'37013538', '37013543', '37013544', '37013545', '37014610', '37014611',
'37014612'}
-------------------------------------
-------------------------------------
count : 20

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36955971', '36956044', '36957014', '36958656', '36960339', '36963709',
'36968078', '36968303', '36972074', '36973861', '36983764', '36987426',
'36987818', '37013272', '37018745', '43421628', '43423870', '43427712',
'43429398', '43432984'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969441', '36969443', '36970065', '36970270', '36973682', '36973886',
'36973887', '36974613', '36974615', '36974617', '36984479', '37009645',
'37012164', '37013536'}
-------------------------------------
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36960396', '36960544', '36985337', '37013513', '43421268', '43425142',
'43432551'}
-------------------------------------
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36962162', '36963515', '36978357', '36978650', '43419790', '43419828',
'43420225'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (156,) (154,)


ids :
{'43430386'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (180,) (182,)


ids :
{'36955814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (172,) (171,)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'36993480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpy4sb4ehw_psi_scratch'



ids :
{'37009200'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpu0w94b53_psi_scratch'



ids :
{'43432442'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmptewkocp1_psi_scratch'



ids :
{'43432441'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpr5feaqk9_psi_scratch'



ids :
{'43427230'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpjut9q2lc_psi_scratch'



ids :
{'37009640'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpavlx4fx8_psi_scratch'



ids :
{'43427229'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmp_ui3jiqg_psi_scratch'



ids :
{'37009642'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmp24r_hd4__psi_scratch'



ids :
{'43427388'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmp01r063al_psi_scratch'



ids :
{'43432440'}
-------------------------------------
-------------------------------------
count
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-29 12:49 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 76711 323 21

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 83

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36962564', '36969447', '36969448', '36969738',
'36970068', '36970071', '36970132', '36970273', '36970275', '36970277',
'36970838', '36970840', '36973016', '36973678', '36973683', '36973684',
'36973882', '36973888', '36974616', '36987646', '36987648', '36987649',
'37008529', '37008535', '37008927', '37008928', '37008929', '37008930',
'37010052', '37010285', '37010286', '37010287', '37010288', '37010289',
'37010290', '37010291', '37010292', '37010293', '37012168', '37012169',
'37012170', '37012199', '37012200', '37012605', '37012607', '37013061',
'37013062', '37013542', '37013543', '37013544', '37013545', '37013546',
'37013549', '37014101', '37014102', '37014106', '37014107', '37014209',
'37014212', '37014555', '37014559', '37014560', '37014584', '37014586',
'37014589', '37014607', '37014608', '37014609', '37014610', '37015202',
'43421695', '43421696', '43421697', '43427223', '43427224', '43427225',
'43427974', '43427975', '43427976', '43427977', '43428024'}
-------------------------------------
-------------------------------------
count : 45

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969442', '36970125', '36970126', '36970795', '36970797', '36970799',
'36973170', '36973681', '36974787', '36987643', '36987644', '36987645',
'37009193', '37009194', '37009195', '37010053', '37010055', '37010056',
'37011130', '37011131', '37011133', '37012163', '37012165', '37012192',
'37012194', '37012196', '37012197', '37013065', '37013067', '37013538',
'37013539', '37013540', '37015208', '37015776', '43421692', '43421693',
'43421694', '43421698', '43421699', '43421700', '43426234', '43426236',
'43427593', '43427595', '43427970'}
-------------------------------------
-------------------------------------
count : 37

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969443', '36969445', '36969446', '36970065', '36970066',
'36970067', '36970069', '36970070', '36970072', '36970074', '36970270',
'36970271', '36970833', '36970836', '36970841', '36972881', '36973676',
'36973677', '36973682', '36973685', '36973883', '36973884', '36973885',
'36973886', '36973887', '36974613', '36974615', '37009642', '37009645',
'37012611', '37013064', '37013536', '37014207', '37014208', '37015199',
'37015201'}
-------------------------------------
-------------------------------------
count : 24

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36955761', '36957014', '36958656', '36960339', '36963515', '36963709',
'36965035', '36967134', '36972074', '36972900', '36973861', '36978357',
'36978650', '36979965', '36983153', '36987426', '36987818', '37010146',
'37013272', '37013513', '43421195', '43421268', '43423457', '43428002'}
-------------------------------------
-------------------------------------
count : 19

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969407', '36969441', '36970128', '36972875', '36972876', '36972878',
'36973173', '36973679', '36973680', '36973881', '36974617', '36974618',
'36974788', '36974793', '37012164', '37012171', '37012172', '37015206',
'43426237'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36955971', '36960619', '36984477', '37018745', '43424697', '43425707',
'43426928', '43427388'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43419790', '43419828'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'36993480', '43423458'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,159) and (160,1) not aligned: 159 (dim 1) != 160 (dim 0)


ids :
{'43423935'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (155,)


ids :
{'43425289'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,150) and (151,1) not aligned: 150 (dim 1) != 151 (dim 0)


ids :
{'36970467'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (196,) (195,)


ids :
{'36956623'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (180,) (182,)


ids :
{'36955814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (172,) (171,)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpyao5a0er_psi_scratch'



ids :
{'43432509'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpv866ey_1_psi_scratch'



ids :
{'37015027'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpl8t4dw1g_psi_scratch'



ids :
{'37014612'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpdit18uoe_psi_scratch'



ids :
{'43432551'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call la
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-30 12:57 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 76712 324 19

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 91

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36962564', '36969448', '36969738', '36970071', '36970125', '36970126',
'36970131', '36970132', '36970795', '36970797', '36970799', '36970840',
'36973170', '36973683', '36973684', '36973882', '36974787', '36987643',
'36987644', '36987645', '36987646', '36987648', '36987649', '36987650',
'36987651', '36987652', '37007038', '37007895', '37008529', '37008535',
'37008927', '37008935', '37009188', '37009193', '37009194', '37009195',
'37010052', '37010055', '37010285', '37010286', '37010937', '37010938',
'37011125', '37011128', '37011130', '37011131', '37011133', '37012163',
'37012165', '37012166', '37012194', '37012196', '37012197', '37012199',
'37012200', '37012605', '37012607', '37013061', '37013542', '37013543',
'37013544', '37013545', '37013546', '37013549', '37014101', '37014102',
'37014212', '37014555', '37014559', '37014612', '37015027', '43421692',
'43421693', '43421700', '43421701', '43426234', '43426236', '43427223',
'43427593', '43427595', '43427597', '43427972', '43427973', '43429769',
'43429770', '43429771', '43432437', '43432438', '43432439', '43432440',
'43432441'}
-------------------------------------
-------------------------------------
count : 48

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36969442', '36970068', '36970838', '36973681',
'36974616', '37008928', '37008929', '37008930', '37009197', '37009200',
'37010053', '37010056', '37010290', '37010291', '37010292', '37010293',
'37010294', '37012168', '37012169', '37012170', '37013062', '37013065',
'37014106', '37014107', '37014609', '37014610', '37014611', '43421697',
'43421698', '43421699', '43427224', '43427225', '43427228', '43427229',
'43427230', '43427969', '43427970', '43427971', '43427974', '43427975',
'43427976', '43427977', '43428024', '43428192', '43428196', '43428197'}
-------------------------------------
-------------------------------------
count : 29

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969443', '36969445', '36969446', '36970065', '36970066', '36970067',
'36970072', '36970074', '36970128', '36970130', '36970841', '36972875',
'36972876', '36972878', '36973173', '36973682', '36973685', '36973881',
'36973883', '36973884', '36974618', '36974788', '36984479', '37007892',
'37008936', '37012164', '37012611', '37015199', '43426237'}
-------------------------------------
-------------------------------------
count : 20

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36955761', '36960619', '36962162', '36963515', '36967134', '36972074',
'36973861', '36983764', '36985337', '36987818', '37010146', '37010626',
'43419019', '43421268', '43421628', '43422068', '43423870', '43425707',
'43427182', '43431075'}
-------------------------------------
-------------------------------------
count : 19

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969406', '36969407', '36969441', '36970069', '36970070',
'36970129', '36970833', '36970836', '36972881', '36973679', '36973680',
'36974615', '36974617', '36974793', '36984475', '37009640', '37012171',
'37013064'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36956044', '36957014', '36978357', '36983153', '36984477', '36987426',
'37018745', '43420225', '43425142', '43426928', '43427388', '43428002'}
-------------------------------------
-------------------------------------
count : 5

Caught Executor Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'36973886', '37013536', '36970271', '36969447', '36979965'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36963709', '43419828', '43421195'}
-------------------------------------
-------------------------------------
count : 3

Caught Executor Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'36970270', '36973885', '36978650'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,150) and (151,1) not aligned: 150 (dim 1) != 151 (dim 0)


ids :
{'36970467'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (168,) (169,)


ids :
{'43419790'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (154,)


ids :
{'43419145'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'36993480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpwde2t1en_psi_scratch'



ids :
{'43432509'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmptwoiy7c0_psi_scratch'



ids :
{'37010288'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmplgm3ctt4_psi_scratch'



ids :
{'43432551'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpiy7tmbuy_psi_scratch'



ids :
{'43432984'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpblw5a7vz_psi_scratch'



ids :
{'37010287'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpbkpfnas7_psi_scratch'



ids :
{'37010289'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-952/tmpu1tk1z8h_psi_scratch'



ids :
{'43432442'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute

--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-12-01 12:50 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 76713 314 28

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 110

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36962564', '36969405', '36969442', '36969447',
'36969448', '36969738', '36970068', '36970071', '36970125', '36970126',
'36970273', '36970275', '36970277', '36970795', '36970797', '36970799',
'36970838', '36970840', '36973170', '36973678', '36973683', '36973684',
'36973882', '36973888', '36974787', '36987645', '36987646', '36987648',
'36987649', '36987650', '37007038', '37007895', '37008529', '37008535',
'37008927', '37008928', '37008929', '37008930', '37008935', '37009194',
'37009195', '37009197', '37009200', '37010052', '37010053', '37010285',
'37010286', '37010287', '37010291', '37010292', '37010293', '37010294',
'37010937', '37010938', '37011125', '37011128', '37011130', '37011131',
'37011133', '37012163', '37012165', '37012200', '37012605', '37012607',
'37013061', '37013062', '37013065', '37013067', '37013538', '37013539',
'37013540', '37014101', '37014102', '37014106', '37014107', '37014209',
'37014212', '37014555', '37014559', '37014560', '37014584', '37014608',
'37014609', '37014610', '37014611', '37014612', '37015027', '37015208',
'37015776', '43421699', '43421700', '43421701', '43426234', '43426236',
'43427224', '43427225', '43427228', '43427229', '43427230', '43427593',
'43427595', '43427597', '43427969', '43427970', '43427971', '43428026',
'43428029', '43428192'}
-------------------------------------
-------------------------------------
count : 52

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969406', '36969407', '36969441', '36969443', '36969445',
'36969446', '36970065', '36970066', '36970067', '36970069', '36970070',
'36970072', '36970074', '36970128', '36970129', '36970270', '36970271',
'36970833', '36970836', '36972876', '36972878', '36972881', '36973173',
'36973676', '36973677', '36973682', '36973883', '36973884', '36973885',
'36973886', '36973887', '36974610', '36974611', '36974613', '36974615',
'36974788', '36974793', '36984475', '36984479', '37007892', '37009640',
'37009642', '37009645', '37012164', '37012611', '37013064', '37013536',
'37014207', '37014208', '37015206', '43426237'}
-------------------------------------
-------------------------------------
count : 44

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970131', '36970132', '36973016', '36973681', '36974616', '36987643',
'36987644', '36987651', '36987652', '37009188', '37009193', '37010055',
'37010056', '37012170', '37012192', '37012194', '37012196', '37012197',
'37012199', '37013542', '37013543', '37013544', '37013545', '37013546',
'37013549', '37014586', '37014589', '37014607', '37015202', '43421693',
'43421694', '43421695', '43421696', '43421697', '43421698', '43427806',
'43427808', '43427972', '43427973', '43427974', '43428024', '43428025',
'43428196', '43428197'}
-------------------------------------
-------------------------------------
count : 17

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36957014', '36960339', '36960619', '36960675', '36963515', '36967134',
'36968078', '36974058', '37010626', '37013272', '37013513', '37018745',
'43422753', '43424697', '43425142', '43425707', '43428538'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36970130', '36970841', '36972875', '36973679', '36973680', '36973685',
'36973881', '36974617', '36974618', '37008936', '37012171', '37012172',
'37015199', '37015201'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36960396', '36972900', '36973861', '36978357', '36978650', '36979965',
'36983153', '36985337', '43419828', '43420225', '43422068', '43427712',
'43428002'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36987818', '36965035', '37010146', '36988532', '43423870'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36955761', '36962162'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,171) and (172,1) not aligned: 171 (dim 1) != 172 (dim 0)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (196,) (195,)


ids :
{'36956623'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'43428198'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (98,) (97,)


ids :
{'36984477'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (232,) (231,)


ids :
{'36959358'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (180,) (182,)


ids :
{'36955814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (173,) (174,)


ids :
{'36956044'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (160,) (159,)


ids :
{'43423935'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'36993480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (155,)


ids :
{'43425289'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (150,) (151,)


ids :
{'36970467'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpz62n9h1r_psi_scratch'



ids :
{'37012166'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmppaqobkqy_psi_scratch'



ids :
{'43429771'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpom80n2yb_psi_scratch'



ids :
{'43429772'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-work
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-12-02 12:51 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 76713 291 51

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 112

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969738', '36970068', '36970071', '36970125', '36970126', '36970131',
'36970132', '36970273', '36970275', '36970277', '36970797', '36970838',
'36970840', '36973170', '36973678', '36973681', '36973882', '36973888',
'36974616', '36974787', '36987643', '36987644', '36987645', '36987646',
'36987648', '36987649', '36987651', '36987652', '37007038', '37007895',
'37008529', '37008535', '37008927', '37008928', '37008929', '37008930',
'37008935', '37009188', '37009193', '37009194', '37009195', '37009197',
'37009200', '37010285', '37010289', '37010290', '37010291', '37010292',
'37010293', '37010294', '37011125', '37011128', '37011130', '37011131',
'37011133', '37012163', '37012165', '37012166', '37012169', '37012170',
'37012200', '37012605', '37012607', '37013061', '37013062', '37013065',
'37013067', '37013539', '37013540', '37013542', '37013543', '37013544',
'37013545', '37013546', '37013549', '37014101', '37014209', '37014212',
'37014555', '37014559', '37014589', '37014607', '37014608', '37014610',
'37014611', '37014612', '37015027', '37015202', '37015208', '37015776',
'43421694', '43421695', '43421696', '43421697', '43421698', '43421699',
'43421701', '43426234', '43426236', '43427229', '43427230', '43427593',
'43427595', '43427597', '43427806', '43427974', '43428026', '43428029',
'43428192', '43428196', '43428197', '43432438'}
-------------------------------------
-------------------------------------
count : 50

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969406', '36969407', '36969441', '36970065', '36970066', '36970067',
'36970069', '36970070', '36970072', '36970074', '36970128', '36970129',
'36970130', '36970270', '36970271', '36970841', '36972875', '36972876',
'36972878', '36973173', '36973676', '36973677', '36973679', '36973680',
'36973883', '36973884', '36973885', '36973886', '36974617', '36974618',
'36974788', '36974793', '36984475', '37007892', '37008936', '37009640',
'37009642', '37009645', '37012164', '37012171', '37012172', '37012611',
'37013064', '37014207', '37014208', '37015199', '37015201', '37015206',
'43426237', '43428198'}
-------------------------------------
-------------------------------------
count : 38

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36962564', '36969442', '36969447', '36969448',
'36973683', '36973684', '37010052', '37010053', '37010055', '37010056',
'37010286', '37010287', '37010288', '37012192', '37012194', '37012196',
'37014102', '37014106', '37014107', '37014560', '37014584', '37014586',
'43421700', '43427224', '43427225', '43427228', '43427969', '43427970',
'43427971', '43427972', '43427975', '43427976', '43427977', '43429769',
'43429770', '43429771'}
-------------------------------------
-------------------------------------
count : 27

Caught Executor Error:
Traceback (most recent call last):
File "/home/david/Projects/threads/molmat/openforcefield/qca-troubleshooting/manager-signals/QCFractal/qcfractal/queue/executor_adapter.py", line 15, in _get_result
return result.get()
File "/home/david/.conda/envs/qcarchive-worker-openff-psi4-custom-manager/lib/python3.7/multiprocessing/pool.py", line 657, in get
raise self._value
File "/home/david/.conda/envs/qcarchive-worker-openff-psi4-custom-manager/lib/python3.7/multiprocessing/pool.py", line 431, in _handle_tasks
put(task)
File "/home/david/.conda/envs/qcarchive-worker-openff-psi4-custom-manager/lib/python3.7/multiprocessing/connection.py", line 206, in send
self._send_bytes(_ForkingPickler.dumps(obj))
File "/home/david/.conda/envs/qcarchive-worker-openff-psi4-custom-manager/lib/python3.7/multiprocessing/reduction.py", line 51, in dumps
cls(buf, protocol).dump(obj)
AttributeError: Can't pickle local object 'ExecutorAdapter._submit_task.<locals>.wrapped'


ids :
{'36955212', '36955761', '36955814', '36956623', '36957014', '36958480',
'36958656', '36959269', '36960396', '36960619', '36960675', '36963515',
'36965658', '36966327', '36968078', '36968303', '36969405', '36969444',
'36969445', '36970073', '36973887', '36974058', '36974610', '36976307',
'36978357', '36979965', '36983153'}
-------------------------------------
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/opt/conda/envs/qcfractal/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36969446', '36972881', '36973685', '36973881', '36974611', '36974613',
'36974615'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'43421268'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,126) and (127,1) not aligned: 126 (dim 1) != 127 (dim 0)


ids :
{'36988532'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (172,) (171,)


ids :
{'36992974'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (130,) (129,)


ids :
{'36989542'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36973682'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36969443'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'43428961'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,106) and (107,1) not aligned: 106 (dim 1) != 107 (dim 0)


ids :
{'37016485'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (45,) (46,)


ids :
{'37017093'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (156,) (154,)


ids :
{'43430386'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (154,) (153,)


ids :
{'36993480'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36970795'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpzz5g43qi_psi_scratch'



ids :
{'43430141'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpzsj7gnr5_psi_scratch'



ids :
{'36962162'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpz7kq1knf_psi_scratch'



ids :
{'43428538'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpz08zz2zo_psi_scratch'



ids :
{'43429767'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpw2sjj_i2_psi_scratch'



ids :
{'43427223'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpvr91x0ih_psi_scratch'



ids :
{'36973861'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpvipntoqr_psi_scratch'



ids :
{'43429773'}
------------------------------------
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Industry Benchmark Season 1 v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-12-03 15:57 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 76713 300 42

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 120

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955213', '36955216', '36962564', '36969442', '36969448', '36969738',
'36970068', '36970071', '36970125', '36970126', '36970131', '36970132',
'36970273', '36970275', '36970277', '36970795', '36970797', '36970799',
'36970838', '36970840', '36973016', '36973678', '36973681', '36973683',
'36973684', '36973882', '36973888', '36987643', '36987644', '36987645',
'36987646', '36987648', '36987649', '36987650', '36987651', '37007895',
'37008529', '37008535', '37008927', '37008928', '37008929', '37008930',
'37008935', '37009188', '37009193', '37009194', '37009195', '37009197',
'37010052', '37010053', '37010055', '37010056', '37010285', '37010286',
'37010287', '37010288', '37010289', '37010290', '37010291', '37010292',
'37010293', '37010294', '37010937', '37010938', '37011125', '37011128',
'37011130', '37011131', '37011133', '37012163', '37012192', '37012194',
'37012196', '37012197', '37012199', '37012200', '37012605', '37012607',
'37013061', '37013062', '37013065', '37013067', '37013538', '37013539',
'37013540', '37013542', '37013543', '37013544', '37013545', '37013546',
'37013549', '37014107', '37014559', '37014560', '37014584', '37014614',
'37015027', '43421697', '43421698', '43427228', '43427593', '43427595',
'43427597', '43427970', '43427974', '43427975', '43427976', '43427977',
'43428026', '43428029', '43428192', '43429767', '43429768', '43429772',
'43429773', '43432437', '43432438', '43432439', '43432440', '43432445'}
-------------------------------------
-------------------------------------
count : 48

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 407, in run_qcschema
ret_data = run_json_qcschema(input_model.dict(), clean, False, keep_wfn=keep_wfn)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/schema_wrapper.py", line 554, in run_json_qcschema
val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/driver.py", line 739, in gradient
wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2485, in run_scf_gradient
ref_wfn = run_scf(name, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2390, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1607, in scf_helper
e_scf = scf_wfn.compute_energy()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy
raise e
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 473, in scf_iterate
raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.



ids :
{'36955212', '36969407', '36969441', '36969446', '36970065', '36970066',
'36970067', '36970069', '36970070', '36970072', '36970073', '36970074',
'36970128', '36970129', '36970130', '36970270', '36970271', '36970833',
'36970836', '36970841', '36972875', '36972876', '36972878', '36972881',
'36973677', '36973679', '36973680', '36973682', '36973685', '36973881',
'36973883', '36973884', '36973885', '36973886', '36973887', '36974617',
'36984475', '37007892', '37008936', '37009645', '37012171', '37012172',
'37012611', '37013064', '37013536', '37014207', '37014208', '37015206'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1301, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'36962162', '36965035', '36972900', '36973861', '36974058', '36978357',
'36978650', '36979965', '36983153', '36983764', '37010626', '37013272',
'43423870', '43425707', '43426928', '43427182'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,168) and (169,1) not aligned: 168 (dim 1) != 169 (dim 0)


ids :
{'36993871'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,150) and (151,1) not aligned: 150 (dim 1) != 151 (dim 0)


ids :
{'36970467'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 75, in RebuildHessian
Mat1 = np.dot(Dg,Dg.T)/np.dot(Dg.T,Dy)[0,0]
File "<__array_function__ internals>", line 6, in dot
ValueError: shapes (1,130) and (131,1) not aligned: 130 (dim 1) != 131 (dim 0)


ids :
{'43430141'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (182,) (181,)


ids :
{'43432990'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (168,) (169,)


ids :
{'43419790'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (156,) (154,)


ids :
{'43430386'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (153,) (155,)


ids :
{'43425289'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (148,) (147,)


ids :
{'36957265'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (134,) (132,)


ids :
{'36973163'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1299, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1251, in evaluateStep
self.refreshCoordinates()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 941, in refreshCoordinates
self.RebuildHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 994, in RebuildHessian
self.H = RebuildHessian(self.IC, self.H0, self.X_hist, self.Gx_hist, self.params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 72, in RebuildHessian
Dg   = col(G - Gprev)
ValueError: operands could not be broadcast together with shapes (121,) (120,)


ids :
{'36976307'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'36960675'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpzzyozfr6_psi_scratch'



ids :
{'43429771'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpz7028fgg_psi_scratch'



ids :
{'43422068'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpz5ksfy6f_psi_scratch'



ids :
{'37014586'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpz4i7hisi_psi_scratch'



ids :
{'43427969'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpyocymyp7_psi_scratch'



ids :
{'36985337'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpye23lpz2_psi_scratch'



ids :
{'37012166'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpybv54xfj_psi_scratch'



ids :
{'37015776'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpyb0ivrwj_psi_scratch'



ids :
{'36955814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpxsymhdht_psi_scratch'



ids :
{'43426234'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/programs/psi4.py", line 142, in compute
with temporary_directory(parent=parent, suffix="_psi_scratch", messy=config.scratch_messy) as tmpdir:
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/contextlib.py", line 112, in __enter__
return next(self.gen)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 535, in temporary_directory
tmpdir = Path(tempfile.mkdtemp(dir=parent, suffix=suffix))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/tempfile.py", line 366, in mkdtemp
_os.mkdir(file, 0o700)
FileNotFoundError: [Errno 2] No such file or directory: '/fscratch/dotson/4189663-953/tmpxrw_r8jw_psi_scratch'



ids :
{'37014607'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/run_json.py", line 214, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Execution Error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/lib/python3.7/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2021-11-16/l
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.2

@dotsdl
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dotsdl commented Dec 7, 2021

No longer progressing, remaining errors appear systematic. Moving to Archived/Complete.

@dotsdl dotsdl removed the tracking label Dec 7, 2021
dotsdl added a commit that referenced this pull request Feb 23, 2022
@dotsdl
Merge pull request #207 from openforcefield/industry-benchmark-v1.1
d9a3f46 
OpenFF Industry Benchmark Season 1 v1.1
@dotsdl dotsdl deleted the industry-benchmark-v1.1 branch February 23, 2022 17:38
@j-wags j-wags mentioned this pull request Jun 9, 2023
Closed
This was referenced Aug 16, 2023
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@jthorton jthorton jthorton approved these changes

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@dotsdl @openff-dangerbot @jthorton