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OpenFF Protein Capped 3-mers Backbones #294

Merged
merged 3 commits into from
May 30, 2022
Merged

OpenFF Protein Capped 3-mers Backbones #294

merged 3 commits into from
May 30, 2022

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chapincavender
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@chapincavender chapincavender commented May 30, 2022 •
edited by pavankum

TorsionDrives on phi and psi for capped 3-mers of Ace-Y-X-Y-Nme with Y = {Ala, Val} and X = 27 canonical amino acids (Ash, Cyx, Glh, Hid, Hip, and Lyn and Pro with omega both cis and trans)

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!

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QCSubmit Validation Report

submissions/2022-05-30-OpenFF-Protein-Capped-3-mer-Backbones/dataset.json.bz2
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
Elements O ,N ,H ,S ,C
Valid Cmiles ✔️
Connected Dihedrals ✔️
No Linear Torsions ✔️
No Molecular Complexes ✔️
Valid Constraints ✔️
Complete Metatdata ✔️

QC Specification Report

submissions/2022-05-30-OpenFF-Protein-Capped-3-mer-Backbones/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated ✔️
Valid SCF Properties ✔️
Full Basis Coverage ✔️
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1+9.ge4d5add
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.2

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QCSubmit Validation Report

submissions/2022-05-30-OpenFF-Protein-Capped-3-mer-Backbones/dataset.json.bz2
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
Elements O ,N ,H ,S ,C
Valid Cmiles ✔️
Connected Dihedrals ✔️
No Linear Torsions ✔️
No Molecular Complexes ✔️
Valid Constraints ✔️
Complete Metatdata ✔️

QC Specification Report

submissions/2022-05-30-OpenFF-Protein-Capped-3-mer-Backbones/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated ✔️
Valid SCF Properties ✔️
Full Basis Coverage ✔️
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1+9.ge4d5add
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.2

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QCSubmit Validation Report

submissions/2022-05-30-OpenFF-Protein-Capped-3-mer-Backbones/dataset.json.bz2
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
Elements O ,N ,H ,S ,C
Valid Cmiles ✔️
Connected Dihedrals ✔️
No Linear Torsions ✔️
No Molecular Complexes ✔️
Valid Constraints ✔️
Complete Metatdata ✔️

QC Specification Report

submissions/2022-05-30-OpenFF-Protein-Capped-3-mer-Backbones/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated ✔️
Valid SCF Properties ✔️
Full Basis Coverage ✔️
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1+9.ge4d5add
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.2

pavankum
pavankum approved these changes May 30, 2022
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Looks great! Thank you @chapincavender!

@pavankum pavankum merged commit ed4bbba into master May 30, 2022
Dataset Tracking automation moved this from Backlog to Queued for Submission May 30, 2022
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Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-05-31 03:17 UTC

Response from public QCArchive:

{'default': 54}
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.2

@openff-dangerbot openff-dangerbot moved this from Queued for Submission to Error Cycling in Dataset Tracking May 31, 2022
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Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-05-31 12:20 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 0 0 54

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 11 0 30334

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.2

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-06-01 12:20 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 2 0 52

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 1000 23 29322

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 20

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/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 :
{'104348711', '104349125', '104349130', '104349165', '104349172', '104349176',
'104349229', '104349256', '104349271', '104349302', '104349334', '104349335',
'104349344', '104349360', '104349437', '104349526', '104349595', '104349619',
'104349642', '104349735'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/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-psi4-2022-02-14/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/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 :
{'104348945', '104349641', '104349598'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.2

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-06-01 19:24 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 3 0 51

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 1438 107 28800

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 58

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/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/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/qcengine/compute.py", line 91, in compute
output_data = executor.compute(input_data, config)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/qcengine/programs/psi4.py", line 121, in compute
pversion = parse_version(self.get_version())
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/qcengine/programs/psi4.py", line 90, in get_version
exc["proc"].wait(timeout=30)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/subprocess.py", line 1083, in wait
return self._wait(timeout=timeout)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/subprocess.py", line 1798, in _wait
raise TimeoutExpired(self.args, timeout)
subprocess.TimeoutExpired: Command '['/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/bin/psi4', '--version']' timed out after 30 seconds



ids :
{'104350197', '104350198', '104350199', '104350200', '104350201', '104350202',
'104350203', '104350204', '104350205', '104350206', '104350207', '104350208',
'104350209', '104350210', '104350211', '104350212', '104350213', '104350214',
'104350215', '104350216', '104350217', '104350218', '104350219', '104350220',
'104350221', '104350222', '104350223', '104350224', '104350225', '104350226',
'104350227', '104350228', '104350229', '104350230', '104350231', '104350232',
'104350233', '104350234', '104350235', '104350236', '104350237', '104350238',
'104350239', '104350240', '104350241', '104350242', '104350243', '104350244',
'104350245', '104350246', '104350247', '104350248', '104350249', '104350250',
'104350251', '104350252', '104350254', '104350255'}
-------------------------------------
-------------------------------------
count : 17

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/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 :
{'104349560', '104349596', '104349689', '104349837', '104349860', '104349901',
'104350085', '104350256', '104350259', '104350265', '104350268', '104350270',
'104350276', '104350277', '104350353', '104350355', '104350464'}
-------------------------------------
-------------------------------------
count : 9

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/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-psi4-2022-02-14/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/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 :
{'104349381', '104349570', '104349892', '104350012', '104350079', '104350080',
'104350187', '104350380', '104350383'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-20/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350407', '104350409', '104350408'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-6/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350440', '104350441'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-2/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350443', '104350444'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-19/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-19/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-19/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-19/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-19/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-19/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350413', '104350414'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-11/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350428', '104350429'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350404', '104350405'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/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 :
{'104350076', '104350499'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-7/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350434'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-4/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-4/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-4/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-4/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-4/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-4/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350422'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-3/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350390'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-18/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350420'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350401'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-13/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350446'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350398'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-10/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350395'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.2

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-06-02 15:35 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 6 0 48

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 3321 225 29099

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 19

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-9/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350270', '104350411', '104350412', '104350670', '104350917', '104350968',
'104351110', '104351118', '104351135', '104351242', '104351478', '104351506',
'104351667', '104351704', '104351714', '104351865', '104351944', '104351945',
'104352045'}
-------------------------------------
-------------------------------------
count : 17

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350582', '104350638', '104350760', '104350918', '104351008', '104351142',
'104351200', '104351256', '104351480', '104351703', '104351862', '104351924',
'104351967', '104352024', '104352058', '104352092', '104352157'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-2/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350221', '104350381', '104350445', '104350609', '104351123', '104351128',
'104351207', '104351261', '104351279', '104351284', '104351472', '104351622',
'104352279', '104352373', '104352431'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-10/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350130', '104350259', '104350450', '104350575', '104350699', '104350704',
'104350749', '104350769', '104350786', '104351131', '104351240', '104351769'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350406', '104350660', '104350770', '104351024', '104351117', '104351372',
'104351590', '104351690', '104351731', '104351898', '104351973', '104352013'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-7/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350228', '104350435', '104350594', '104351243', '104351370', '104351631',
'104351681', '104351758', '104351884', '104351930', '104352074'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-4/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-4/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-4/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-4/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-4/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-4/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350294', '104350302', '104350423', '104350424', '104350620', '104350666',
'104350717', '104350747', '104351608', '104351954', '104351985'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-8/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350383', '104350427', '104350587', '104350649', '104350725', '104350738',
'104350984', '104351005', '104351257', '104352053'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-5/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350145', '104350203', '104350418', '104350615', '104350681', '104351328',
'104351856', '104351950', '104352018', '104352095'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-20/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350672', '104350677', '104350696', '104350728', '104351433', '104351572',
'104351609', '104351866', '104352061', '104352102'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-19/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-19/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-19/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-19/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-19/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-19/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350593', '104350721', '104351230', '104351396', '104351488', '104351612',
'104351790', '104351846', '104351968', '104352089'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-18/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350129', '104350592', '104350676', '104350739', '104350936', '104351120',
'104351270', '104351872', '104351990', '104352099'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-17/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350340', '104350432', '104350433', '104350499', '104350674', '104350707',
'104351203', '104351604', '104352084', '104352240'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350546', '104350734', '104351060', '104351463', '104351499', '104351621',
'104351875', '104351876', '104351918', '104352362'}
-------------------------------------
-------------------------------------
count : 9

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-6/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350226', '104350591', '104350669', '104351064', '104351451', '104351674',
'104351795', '104352348', '104352446'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-15/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350393', '104350484', '104350486', '104350701', '104350712', '104350762',
'104350813', '104351264'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-13/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350231', '104350246', '104350448', '104350922', '104351904', '104352026',
'104352087', '104352181'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/ddotson/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.8/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 :
{'104349739', '104349893', '104350057', '104350240', '104350267', '104350297',
'104350300', '104350558'}
-------------------------------------
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-3/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350611', '104350785', '104350824', '104351015', '104351198', '104351599',
'104351949'}
-------------------------------------
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/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-psi4-2022-02-14/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/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 :
{'104350348', '104350916', '104351524', '104351713', '104351751', '104351972',
'104352070'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-11/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350430', '104350588', '104350345'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-9/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104351877', '104350719'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-1/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352352', '104352091'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-16/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-16/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-16/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-16/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-16/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-16/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350439'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-14/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104351432'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/ddotson/881129-12/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104351659'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/ccavende/anaconda3/envs/openff-qca-psi4/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/ccavende/anaconda3/envs/openff-qca-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/ccavende/anaconda3/envs/openff-qca-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/ccavende/anaconda3/envs/openff-qca-psi4/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/home/ccavende/anaconda3/envs/openff-qca-psi4/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/ccavende/anaconda3/envs/openff-qca-psi4/lib/python3.8/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 :
{'104350797'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.2

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-06-03 12:27 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 10 0 44

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 6056 514 28367

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 20

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889099/889063-36/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889099/889063-36/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889099/889063-36/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889099/889063-36/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889099/889063-36/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889099/889063-36/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350602', '104352694', '104352882', '104352883', '104353127', '104353271',
'104354024', '104354047', '104354357', '104354363', '104354502', '104354709',
'104354726', '104354831', '104354919', '104355185', '104355424', '104355495',
'104355523', '104355749'}
-------------------------------------
-------------------------------------
count : 20

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889076/889063-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889076/889063-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889076/889063-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889076/889063-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889076/889063-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889076/889063-13/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104351524', '104352613', '104352912', '104352914', '104353104', '104353136',
'104353206', '104354001', '104354021', '104354066', '104354153', '104354293',
'104354303', '104354392', '104355032', '104355538', '104355670', '104355739',
'104355855', '104356060'}
-------------------------------------
-------------------------------------
count : 20

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889068/889063-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889068/889063-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889068/889063-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889068/889063-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889068/889063-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889068/889063-5/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352850', '104352851', '104353179', '104354013', '104354028', '104354057',
'104354114', '104354328', '104354334', '104354690', '104354856', '104354889',
'104354945', '104355156', '104355286', '104355327', '104355552', '104355672',
'104355709', '104355975'}
-------------------------------------
-------------------------------------
count : 19

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889084/889063-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889084/889063-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889084/889063-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889084/889063-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889084/889063-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889084/889063-21/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352926', '104353018', '104353083', '104353122', '104353194', '104354075',
'104354141', '104354515', '104354639', '104354734', '104354766', '104354822',
'104354944', '104355029', '104355389', '104355496', '104355677', '104355712',
'104355910'}
-------------------------------------
-------------------------------------
count : 18

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889092/889063-29/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889092/889063-29/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889092/889063-29/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889092/889063-29/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889092/889063-29/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889092/889063-29/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352526', '104352910', '104353167', '104354068', '104354090', '104354092',
'104354100', '104354561', '104354638', '104354757', '104354814', '104354836',
'104355288', '104355637', '104355711', '104355716', '104355887', '104356040'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889098/889063-35/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889098/889063-35/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889098/889063-35/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889098/889063-35/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889098/889063-35/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889098/889063-35/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352372', '104352654', '104352930', '104353922', '104353951', '104353992',
'104354073', '104354298', '104354427', '104354571', '104354695', '104354946',
'104355337', '104355657', '104355784', '104355820'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889091/889063-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889091/889063-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889091/889063-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889091/889063-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889091/889063-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889091/889063-28/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350670', '104352700', '104352868', '104352869', '104353132', '104353261',
'104353886', '104354006', '104354095', '104354445', '104354494', '104354798',
'104355008', '104355038', '104355230', '104355420'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889077/889063-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889077/889063-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889077/889063-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889077/889063-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889077/889063-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889077/889063-14/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352595', '104352646', '104352861', '104352862', '104353190', '104353259',
'104353282', '104354126', '104354275', '104354460', '104354464', '104354525',
'104354702', '104355566', '104355862', '104356050'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889074/889063-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889074/889063-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889074/889063-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889074/889063-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889074/889063-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889074/889063-11/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352855', '104352857', '104353062', '104353099', '104353109', '104353197',
'104354064', '104354300', '104354313', '104354767', '104354961', '104354975',
'104355010', '104355026', '104355449', '104355616'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889086/889063-23/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889086/889063-23/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889086/889063-23/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889086/889063-23/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889086/889063-23/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889086/889063-23/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352878', '104352992', '104353924', '104353986', '104353990', '104353991',
'104354072', '104354331', '104354381', '104354386', '104354453', '104354651',
'104355364', '104355689', '104355746'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889066/889063-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889066/889063-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889066/889063-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889066/889063-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889066/889063-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889066/889063-3/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104351751', '104352918', '104353013', '104353101', '104353236', '104353260',
'104353268', '104354105', '104354455', '104354457', '104354642', '104354927',
'104355531', '104355740', '104355801'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889064/889063-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889064/889063-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889064/889063-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889064/889063-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889064/889063-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889064/889063-1/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352846', '104352847', '104352974', '104353011', '104353064', '104353284',
'104354063', '104354112', '104354323', '104354418', '104354421', '104354983',
'104355306', '104355870', '104355990'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889094/889063-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889094/889063-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889094/889063-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889094/889063-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889094/889063-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889094/889063-31/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352013', '104352093', '104352731', '104352841', '104352843', '104352977',
'104353295', '104354055', '104354264', '104354312', '104354864', '104355025',
'104355095', '104355734'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889085/889063-22/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889085/889063-22/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889085/889063-22/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889085/889063-22/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889085/889063-22/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889085/889063-22/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350968', '104352775', '104352837', '104352838', '104352839', '104354005',
'104354012', '104354049', '104354110', '104354157', '104354601', '104355282',
'104355653', '104356011'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889080/889063-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889080/889063-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889080/889063-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889080/889063-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889080/889063-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889080/889063-17/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350681', '104351977', '104351992', '104352061', '104352891', '104352892',
'104352893', '104353277', '104354438', '104354809', '104355681', '104355897',
'104355961', '104356013'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889079/889063-16/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889079/889063-16/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889079/889063-16/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889079/889063-16/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889079/889063-16/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889079/889063-16/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352886', '104352890', '104352964', '104353273', '104353274', '104354043',
'104354058', '104354165', '104354512', '104354727', '104355391', '104355530',
'104355623', '104355789'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889102/889063-39/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889102/889063-39/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889102/889063-39/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889102/889063-39/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889102/889063-39/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889102/889063-39/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350575', '104352933', '104352934', '104352935', '104352967', '104353281',
'104353964', '104354048', '104354495', '104355269', '104355624', '104355816',
'104355871'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889075/889063-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889075/889063-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889075/889063-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889075/889063-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889075/889063-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889075/889063-12/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352842', '104353003', '104353010', '104353026', '104353177', '104353998',
'104354292', '104354591', '104354898', '104355367', '104355372', '104355693',
'104355731'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889072/889063-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889072/889063-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889072/889063-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889072/889063-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889072/889063-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889072/889063-9/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352944', '104353024', '104353185', '104353884', '104353900', '104354062',
'104354115', '104354560', '104354772', '104354886', '104354896', '104355766',
'104355892'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889069/889063-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889069/889063-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889069/889063-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889069/889063-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889069/889063-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889069/889063-6/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352951', '104352953', '104353124', '104353252', '104353914', '104354008',
'104354010', '104354085', '104354145', '104354802', '104354931', '104355314',
'104355997'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889100/889063-37/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889100/889063-37/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889100/889063-37/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889100/889063-37/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889100/889063-37/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889100/889063-37/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104353035', '104353103', '104353993', '104354333', '104354364', '104354456',
'104354799', '104354881', '104355015', '104355143', '104355771', '104355850'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889083/889063-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889083/889063-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889083/889063-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889083/889063-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889083/889063-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889083/889063-20/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350764', '104352906', '104352907', '104352908', '104353224', '104353909',
'104353984', '104354022', '104354143', '104354274', '104354347', '104354513'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889070/889063-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889070/889063-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889070/889063-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889070/889063-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889070/889063-7/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889070/889063-7/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104353097', '104353953', '104354041', '104354081', '104354113', '104354487',
'104354643', '104355041', '104355313', '104355561', '104355837', '104355860'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889063/889063-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889063/889063-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889063/889063-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889063/889063-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889063/889063-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889063/889063-40/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104351748', '104352852', '104353283', '104354394', '104354558', '104354617',
'104355047', '104355075', '104355167', '104355258', '104355641', '104355863'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889078/889063-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889078/889063-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889078/889063-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889078/889063-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889078/889063-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889078/889063-15/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352903', '104352905', '104353263', '104354009', '104354053', '104354402',
'104354877', '104355163', '104355508', '104355630', '104355846'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/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-psi4-2022-02-14/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/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 :
{'104350393', '104352360', '104352652', '104353051', '104354051', '104354151',
'104354521', '104354777', '104354793', '104354960', '104355867'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889093/889063-30/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889093/889063-30/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889093/889063-30/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889093/889063-30/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889093/889063-30/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889093/889063-30/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352928', '104352929', '104353939', '104354280', '104354281', '104354400',
'104354579', '104354742', '104355152', '104355303'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889090/889063-27/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889090/889063-27/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889090/889063-27/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889090/889063-27/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889090/889063-27/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889090/889063-27/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352885', '104353055', '104353298', '104353967', '104354109', '104354200',
'104354595', '104355706', '104355980', '104356028'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889087/889063-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889087/889063-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889087/889063-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889087/889063-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889087/889063-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889087/889063-24/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352871', '104352982', '104354052', '104354985', '104355381', '104355502',
'104355597', '104355758', '104355815', '104355884'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889073/889063-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889073/889063-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889073/889063-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889073/889063-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889073/889063-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889073/889063-10/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352620', '104352880', '104352997', '104353266', '104353995', '104354252',
'104354332', '104354359', '104354517', '104355240'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889101/889063-38/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889101/889063-38/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889101/889063-38/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889101/889063-38/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889101/889063-38/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889101/889063-38/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352594', '104352916', '104352919', '104353106', '104353157', '104353937',
'104353948', '104354131'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889096/889063-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889096/889063-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889096/889063-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889096/889063-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889096/889063-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889096/889063-33/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104350677', '104352896', '104353019', '104353184', '104353962', '104354025',
'104354393', '104354843'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889088/889063-25/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889088/889063-25/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889088/889063-25/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-889088/889063-25/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-889088/889063-25/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-889088/889063-25/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104353272', '104353940', '104354279', '104354294', '104354387', '104354825',
'104355696', '104355904'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-889082/889063-19/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-889082/889063-19/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-889082/889063-19/qcarchive-worker-openff-p
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.2

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-06-04 12:29 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 14 0 40

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 8394 1540 31719

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 17

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892414/892412-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892414/892412-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892414/892412-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892414/892412-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892414/892412-2/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892414/892412-2/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356205', '104356208', '104356209', '104356353', '104356545', '104356569',
'104356614', '104356643', '104356699', '104356777', '104356891', '104358421',
'104358641', '104358724', '104358762', '104359382', '104359757'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892470/892412-58/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892470/892412-58/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892470/892412-58/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892470/892412-58/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892470/892412-58/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892470/892412-58/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356161', '104356528', '104356566', '104356745', '104356804', '104356981',
'104357265', '104357355', '104358250', '104358364', '104358412', '104358708',
'104359189', '104359257', '104359499'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892445/892412-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892445/892412-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892445/892412-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892445/892412-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892445/892412-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892445/892412-33/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356070', '104356231', '104356232', '104356234', '104356611', '104356987',
'104356998', '104357033', '104357242', '104357279', '104358356', '104358657',
'104359278', '104359313', '104359694'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892432/892412-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892432/892412-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892432/892412-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892432/892412-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892432/892412-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892432/892412-20/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356249', '104356251', '104356252', '104356578', '104356763', '104357105',
'104357246', '104357362', '104357408', '104357885', '104357997', '104358343',
'104358740', '104359081', '104359372'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892484/892412-72/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892484/892412-72/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892484/892412-72/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892484/892412-72/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892484/892412-72/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892484/892412-72/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104354864', '104355961', '104356164', '104356170', '104356294', '104356676',
'104356750', '104356897', '104357068', '104357263', '104357847', '104358754',
'104358777', '104359209'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892476/892412-64/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892476/892412-64/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892476/892412-64/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892476/892412-64/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892476/892412-64/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892476/892412-64/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352700', '104352896', '104354881', '104356264', '104356265', '104356266',
'104356970', '104357031', '104358374', '104358375', '104358620', '104358744',
'104358946', '104359287'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892491/892412-79/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892491/892412-79/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892491/892412-79/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892491/892412-79/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892491/892412-79/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892491/892412-79/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356432', '104356434', '104356534', '104356621', '104356780', '104356860',
'104357003', '104357093', '104357214', '104357219', '104357369', '104357380',
'104358647'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892450/892412-38/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892450/892412-38/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892450/892412-38/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892450/892412-38/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892450/892412-38/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892450/892412-38/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356392', '104356477', '104356478', '104356479', '104356533', '104356554',
'104356661', '104356723', '104356920', '104357409', '104358795', '104359164',
'104359432'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892438/892412-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892438/892412-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892438/892412-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892438/892412-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892438/892412-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892438/892412-26/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104354477', '104356181', '104356188', '104356355', '104356641', '104356767',
'104356786', '104356868', '104357076', '104357237', '104357391', '104358709',
'104359252'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895729/895678-51/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895729/895678-51/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895729/895678-51/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895729/895678-51/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895729/895678-51/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895729/895678-51/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104357014', '104357641', '104357642', '104357644', '104357813', '104357879',
'104357956', '104358331', '104358471', '104358739', '104359112', '104359140'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892489/892412-77/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892489/892412-77/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892489/892412-77/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892489/892412-77/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892489/892412-77/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892489/892412-77/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356091', '104356370', '104356465', '104356467', '104356633', '104356678',
'104357000', '104357043', '104357071', '104357310', '104357367', '104358646'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892457/892412-45/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892457/892412-45/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892457/892412-45/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892457/892412-45/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892457/892412-45/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892457/892412-45/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356487', '104356625', '104357122', '104357300', '104358834', '104359119',
'104359679', '104359802', '104359869', '104359988', '104360169', '104360221'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892422/892412-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892422/892412-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892422/892412-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892422/892412-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892422/892412-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892422/892412-10/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356346', '104356426', '104356427', '104356428', '104356638', '104356675',
'104356704', '104356736', '104357370', '104358508', '104358753', '104358757'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895689/895678-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895689/895678-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895689/895678-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895689/895678-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895689/895678-11/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895689/895678-11/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356905', '104357482', '104357486', '104357850', '104358112', '104358365',
'104358545', '104358962', '104359201', '104359268', '104359868'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895686/895678-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895686/895678-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895686/895678-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895686/895678-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895686/895678-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895686/895678-8/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104357453', '104357455', '104358024', '104358308', '104358404', '104358573',
'104358722', '104359010', '104359221', '104359437', '104359908'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892479/892412-67/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892479/892412-67/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892479/892412-67/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892479/892412-67/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892479/892412-67/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892479/892412-67/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356336', '104356350', '104356582', '104356669', '104356993', '104357045',
'104357333', '104357378', '104357416', '104358239', '104358440'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892473/892412-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892473/892412-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892473/892412-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892473/892412-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892473/892412-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892473/892412-61/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356136', '104356240', '104356241', '104356243', '104356707', '104356716',
'104356818', '104357379', '104358580', '104359916', '104359924'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892464/892412-52/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892464/892412-52/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892464/892412-52/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892464/892412-52/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892464/892412-52/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892464/892412-52/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356405', '104356406', '104356547', '104356990', '104357044', '104358116',
'104358332', '104358725', '104358969', '104359415', '104359682'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892448/892412-36/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892448/892412-36/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892448/892412-36/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892448/892412-36/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892448/892412-36/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892448/892412-36/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352731', '104356189', '104356191', '104356192', '104356807', '104356869',
'104357140', '104357148', '104357322', '104358624', '104359540'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892444/892412-32/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892444/892412-32/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892444/892412-32/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892444/892412-32/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892444/892412-32/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892444/892412-32/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356101', '104356262', '104356263', '104356380', '104356738', '104357004',
'104357131', '104357132', '104357287', '104358706', '104359229'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892418/892412-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892418/892412-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892418/892412-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892418/892412-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892418/892412-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892418/892412-6/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104354126', '104356307', '104356309', '104356310', '104356591', '104356617',
'104356679', '104356743', '104357870', '104358077', '104358274'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892415/892412-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892415/892412-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892415/892412-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892415/892412-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892415/892412-3/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892415/892412-3/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104354822', '104356214', '104356216', '104356220', '104356642', '104357815',
'104357959', '104358543', '104358598', '104359059', '104359151'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895779/895678-101/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895779/895678-101/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895779/895678-101/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895779/895678-101/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895779/895678-101/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895779/895678-101/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104357314', '104357625', '104358233', '104358376', '104358547', '104358934',
'104358943', '104359098', '104359254', '104359290'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895774/895678-96/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895774/895678-96/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895774/895678-96/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895774/895678-96/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895774/895678-96/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895774/895678-96/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104357557', '104357559', '104357561', '104358066', '104358293', '104358408',
'104358655', '104359005', '104359144', '104359400'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895765/895678-87/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895765/895678-87/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895765/895678-87/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895765/895678-87/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895765/895678-87/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895765/895678-87/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104357717', '104357718', '104358046', '104358053', '104358314', '104358637',
'104358921', '104358959', '104359190', '104359309'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895698/895678-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895698/895678-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895698/895678-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895698/895678-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895698/895678-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895698/895678-20/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104357536', '104357539', '104357541', '104357965', '104358940', '104359277',
'104359536', '104359614', '104359783', '104359794'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892490/892412-78/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892490/892412-78/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892490/892412-78/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892490/892412-78/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892490/892412-78/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892490/892412-78/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356390', '104356398', '104356577', '104356593', '104356652', '104356783',
'104356870', '104357048', '104357901', '104358785'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892488/892412-76/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892488/892412-76/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892488/892412-76/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892488/892412-76/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892488/892412-76/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892488/892412-76/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356531', '104356657', '104356662', '104356710', '104357102', '104357164',
'104357351', '104357974', '104358058', '104358333'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892480/892412-68/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892480/892412-68/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892480/892412-68/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892480/892412-68/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892480/892412-68/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892480/892412-68/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356276', '104356283', '104356289', '104356844', '104357035', '104357250',
'104357257', '104358613', '104359002', '104359419'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892474/892412-62/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892474/892412-62/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892474/892412-62/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892474/892412-62/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892474/892412-62/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892474/892412-62/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356235', '104356236', '104356238', '104356585', '104356733', '104356794',
'104356966', '104358427', '104359375', '104359735'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892456/892412-44/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892456/892412-44/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892456/892412-44/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892456/892412-44/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892456/892412-44/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892456/892412-44/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356490', '104356491', '104356598', '104356653', '104356660', '104356791',
'104356961', '104357144', '104357200', '104357286'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892455/892412-43/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892455/892412-43/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892455/892412-43/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892455/892412-43/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892455/892412-43/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892455/892412-43/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104355820', '104356739', '104356960', '104356999', '104357065', '104357095',
'104358089', '104358696', '104359527', '104359755'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892453/892412-41/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892453/892412-41/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892453/892412-41/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892453/892412-41/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892453/892412-41/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892453/892412-41/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104355939', '104356498', '104356499', '104356500', '104356886', '104356935',
'104357089', '104357211', '104357385', '104357386'}
-------------------------------------
-------------------------------------
count : 10

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-892446/892412-34/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-892446/892412-34/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-892446/892412-34/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-892446/892412-34/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-892446/892412-34/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-892446/892412-34/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_me
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.2

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-06-05 12:21 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 19 0 35

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 11777 1425 28451

OptimizationRecord Error Tracebacks:

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

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895784/895678-106/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895784/895678-106/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895784/895678-106/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895784/895678-106/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895784/895678-106/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895784/895678-106/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356086', '104356230', '104356487', '104357279', '104357449', '104357803',
'104358331', '104358365', '104359437', '104359562', '104359763', '104360562',
'104360723', '104360867', '104361484', '104361598', '104361669', '104361818'}
-------------------------------------
-------------------------------------
count : 17

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895688/895678-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895688/895678-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895688/895678-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895688/895678-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895688/895678-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895688/895678-10/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356382', '104356628', '104356824', '104357327', '104357490', '104357751',
'104358463', '104358740', '104360193', '104360582', '104361118', '104361263',
'104361401', '104361589', '104361662', '104361769', '104361871'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895807/895678-129/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895807/895678-129/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895807/895678-129/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895807/895678-129/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895807/895678-129/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895807/895678-129/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356290', '104356363', '104356509', '104357588', '104357779', '104358519',
'104358571', '104358793', '104358866', '104359565', '104359790', '104360055',
'104360139', '104360832', '104361059', '104361367'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895765/895678-87/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895765/895678-87/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895765/895678-87/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895765/895678-87/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895765/895678-87/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895765/895678-87/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356197', '104356918', '104356938', '104357429', '104357590', '104357693',
'104357711', '104358300', '104358709', '104358842', '104358916', '104360091',
'104360899', '104361064', '104361521', '104361616'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895718/895678-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895718/895678-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895718/895678-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895718/895678-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895718/895678-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895718/895678-40/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356461', '104356538', '104356793', '104357492', '104358581', '104358735',
'104359516', '104359762', '104360286', '104360779', '104360848', '104360853',
'104361400', '104361570', '104361691', '104361772'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895780/895678-102/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895780/895678-102/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895780/895678-102/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895780/895678-102/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895780/895678-102/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895780/895678-102/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356470', '104356593', '104357398', '104357470', '104357628', '104357802',
'104357814', '104358543', '104358548', '104358774', '104360390', '104360456',
'104361172', '104361612', '104361613'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895691/895678-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895691/895678-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895691/895678-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895691/895678-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895691/895678-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895691/895678-13/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356329', '104356786', '104357089', '104357509', '104357679', '104357732',
'104358299', '104358817', '104358852', '104359477', '104359832', '104359984',
'104360461', '104360765', '104361003'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895683/895678-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895683/895678-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895683/895678-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895683/895678-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895683/895678-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895683/895678-5/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104354381', '104356256', '104356428', '104356582', '104356585', '104357455',
'104357640', '104358819', '104359068', '104359657', '104359709', '104360180',
'104360777', '104361048', '104361226'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895800/895678-122/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895800/895678-122/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895800/895678-122/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895800/895678-122/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895800/895678-122/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895800/895678-122/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356471', '104356478', '104357281', '104357809', '104358308', '104358360',
'104358507', '104359047', '104360206', '104360566', '104360626', '104360864',
'104360954', '104361396'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895789/895678-111/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895789/895678-111/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895789/895678-111/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895789/895678-111/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895789/895678-111/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895789/895678-111/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104355229', '104355974', '104356302', '104356590', '104357431', '104357486',
'104358563', '104359147', '104360120', '104360187', '104361491', '104361630',
'104361934', '104362078'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895752/895678-74/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895752/895678-74/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895752/895678-74/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895752/895678-74/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895752/895678-74/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895752/895678-74/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356304', '104356600', '104357355', '104357718', '104358613', '104359375',
'104359934', '104360184', '104360394', '104360450', '104360581', '104360608',
'104360684', '104361031'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895731/895678-53/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895731/895678-53/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895731/895678-53/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895731/895678-53/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895731/895678-53/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895731/895678-53/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104354274', '104355550', '104356998', '104357048', '104358199', '104358233',
'104358699', '104358730', '104359065', '104359967', '104360229', '104360819',
'104361441', '104361578'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895787/895678-109/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895787/895678-109/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895787/895678-109/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895787/895678-109/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895787/895678-109/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895787/895678-109/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356514', '104357096', '104358221', '104358225', '104359846', '104360209',
'104360222', '104360760', '104360952', '104360953', '104361098', '104361351',
'104361468'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895761/895678-83/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895761/895678-83/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895761/895678-83/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895761/895678-83/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895761/895678-83/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895761/895678-83/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356336', '104358064', '104359428', '104359910', '104360220', '104360431',
'104360858', '104360860', '104360935', '104361050', '104361117', '104361557',
'104361759'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895735/895678-57/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895735/895678-57/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895735/895678-57/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895735/895678-57/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895735/895678-57/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895735/895678-57/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356591', '104357037', '104357285', '104357394', '104359677', '104359735',
'104360070', '104360323', '104360418', '104360649', '104361044', '104361358',
'104361593'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895808/895678-130/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895808/895678-130/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895808/895678-130/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895808/895678-130/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895808/895678-130/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895808/895678-130/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356186', '104356364', '104356569', '104357760', '104358806', '104359457',
'104359694', '104359781', '104360565', '104360660', '104361190', '104361357'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895805/895678-127/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895805/895678-127/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895805/895678-127/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895805/895678-127/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895805/895678-127/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895805/895678-127/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356415', '104357464', '104357591', '104357715', '104357765', '104358545',
'104358988', '104359795', '104360388', '104360457', '104361007', '104361518'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895797/895678-119/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895797/895678-119/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895797/895678-119/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895797/895678-119/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895797/895678-119/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895797/895678-119/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104357080', '104357228', '104357242', '104357612', '104357790', '104359364',
'104359973', '104360278', '104360945', '104361109', '104361166', '104361536'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895786/895678-108/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895786/895678-108/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895786/895678-108/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895786/895678-108/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895786/895678-108/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895786/895678-108/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104357049', '104357672', '104357767', '104358712', '104359419', '104359495',
'104359685', '104359705', '104360694', '104360903', '104361474', '104361607'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895782/895678-104/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895782/895678-104/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895782/895678-104/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895782/895678-104/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895782/895678-104/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895782/895678-104/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356625', '104357179', '104357246', '104357301', '104357606', '104357658',
'104358047', '104359653', '104360475', '104360951', '104361260', '104361636'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895760/895678-82/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895760/895678-82/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895760/895678-82/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895760/895678-82/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895760/895678-82/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895760/895678-82/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356209', '104357161', '104357870', '104358541', '104358733', '104360040',
'104360108', '104360571', '104360948', '104361512', '104361548', '104361746'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895756/895678-78/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895756/895678-78/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895756/895678-78/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895756/895678-78/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895756/895678-78/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895756/895678-78/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356452', '104356460', '104357458', '104357604', '104357900', '104358279',
'104358523', '104359002', '104359938', '104359941', '104361439', '104361784'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895749/895678-71/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895749/895678-71/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895749/895678-71/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895749/895678-71/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895749/895678-71/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895749/895678-71/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104355657', '104356353', '104356735', '104357503', '104357599', '104357824',
'104358427', '104359701', '104360000', '104360043', '104361088', '104361473'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895746/895678-68/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895746/895678-68/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895746/895678-68/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895746/895678-68/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895746/895678-68/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895746/895678-68/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356299', '104356388', '104356530', '104357345', '104357652', '104359656',
'104359756', '104359761', '104360044', '104360094', '104360320', '104360451'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895739/895678-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895739/895678-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895739/895678-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895739/895678-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895739/895678-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895739/895678-61/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104354364', '104356204', '104356566', '104356725', '104357312', '104357409',
'104357683', '104358025', '104359363', '104359536', '104359777', '104360259'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895717/895678-39/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895717/895678-39/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895717/895678-39/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895717/895678-39/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895717/895678-39/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895717/895678-39/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356265', '104356497', '104356991', '104357447', '104357759', '104357770',
'104357886', '104358540', '104358732', '104359798', '104360081', '104360422'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895706/895678-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895706/895678-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895706/895678-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895706/895678-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895706/895678-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895706/895678-28/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356400', '104356997', '104357088', '104357841', '104359534', '104359714',
'104360984', '104361021', '104361189', '104361430', '104361580', '104361727'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895698/895678-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895698/895678-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895698/895678-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895698/895678-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895698/895678-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895698/895678-20/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104352775', '104356326', '104357424', '104358646', '104359978', '104360199',
'104360253', '104360415', '104360453', '104361370', '104361446', '104361767'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895679/895678-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895679/895678-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895679/895678-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895679/895678-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895679/895678-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895679/895678-1/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356660', '104357108', '104357321', '104357838', '104358364', '104358506',
'104358700', '104360305', '104360537', '104361310', '104361666', '104361778'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/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-psi4-2022-02-14/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-02-14/lib/python3.8/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 :
{'104356444', '104356867', '104357214', '104358411', '104358412', '104360111',
'104360154', '104361275', '104361397', '104362114', '104362134', '104362477'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895804/895678-126/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895804/895678-126/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895804/895678-126/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895804/895678-126/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895804/895678-126/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895804/895678-126/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356579', '104357079', '104357625', '104357937', '104359011', '104359878',
'104360324', '104360559', '104360652', '104360833', '104361390'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895793/895678-115/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895793/895678-115/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895793/895678-115/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895793/895678-115/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895793/895678-115/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895793/895678-115/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356255', '104357288', '104358744', '104359904', '104360097', '104360121',
'104360551', '104360590', '104361114', '104361433', '104361434'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895790/895678-112/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895790/895678-112/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895790/895678-112/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-895790/895678-112/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-895790/895678-112/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-895790/895678-112/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104354464', '104356472', '104357664', '104358598', '104358785', '104360073',
'104360074', '104360186', '104360378', '104360454', '104360636'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-895779/895678-101/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-895779/895678-101/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-895779/895678-101/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/op
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.3

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-06-06 12:19 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 20 0 34

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 14171 1165 32965

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 21

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897831/897747-84/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897831/897747-84/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897831/897747-84/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897831/897747-84/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897831/897747-84/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897831/897747-84/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356299', '104356641', '104358199', '104359221', '104359223', '104359224',
'104360035', '104360081', '104361015', '104362069', '104363068', '104363152',
'104363271', '104363325', '104363479', '104363596', '104363721', '104363986',
'104364347', '104364568', '104364831'}
-------------------------------------
-------------------------------------
count : 18

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897755/897747-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897755/897747-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897755/897747-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897755/897747-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897755/897747-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897755/897747-8/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356277', '104357088', '104358920', '104358975', '104359984', '104360091',
'104363169', '104363230', '104363554', '104363835', '104363952', '104364594',
'104364782', '104364873', '104364953', '104364957', '104365021', '104365231'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897827/897747-80/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897827/897747-80/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897827/897747-80/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897827/897747-80/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897827/897747-80/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897827/897747-80/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104354505', '104357161', '104357250', '104357300', '104358770', '104358774',
'104360411', '104361156', '104361612', '104362984', '104363193', '104363482',
'104363557', '104363854', '104364634', '104364955'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897817/897747-70/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897817/897747-70/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897817/897747-70/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897817/897747-70/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897817/897747-70/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897817/897747-70/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104358466', '104358475', '104358506', '104361310', '104363165', '104363231',
'104363417', '104363449', '104363534', '104363968', '104364091', '104364131',
'104364463', '104364638', '104364764', '104364890'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897845/897747-98/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897845/897747-98/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897845/897747-98/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897845/897747-98/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897845/897747-98/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897845/897747-98/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104354355', '104359502', '104360171', '104360193', '104362468', '104362861',
'104362994', '104363064', '104363191', '104363473', '104363826', '104364290',
'104364291', '104364292', '104364426'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897820/897747-73/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897820/897747-73/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897820/897747-73/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897820/897747-73/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897820/897747-73/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897820/897747-73/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356406', '104356745', '104357140', '104357509', '104358234', '104358245',
'104360098', '104361125', '104362968', '104363334', '104363585', '104363626',
'104363860', '104363951', '104364127'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897806/897747-59/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897806/897747-59/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897806/897747-59/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897806/897747-59/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897806/897747-59/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897806/897747-59/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356659', '104356807', '104357482', '104358543', '104358545', '104358546',
'104360075', '104360104', '104360216', '104361517', '104362598', '104363250',
'104364008', '104364472', '104364853'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897780/897747-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897780/897747-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897780/897747-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897780/897747-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897780/897747-33/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897780/897747-33/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356249', '104357139', '104357312', '104358732', '104358733', '104360178',
'104362642', '104363310', '104363350', '104363503', '104363725', '104363990',
'104364152', '104364727', '104364850'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897873/897747-126/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897873/897747-126/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897873/897747-126/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897873/897747-126/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897873/897747-126/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897873/897747-126/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104358825', '104360283', '104360744', '104361140', '104361669', '104362676',
'104363507', '104363551', '104363765', '104363916', '104363927', '104364017',
'104364662', '104364689'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897809/897747-62/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897809/897747-62/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897809/897747-62/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897809/897747-62/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897809/897747-62/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897809/897747-62/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356447', '104357301', '104358589', '104358595', '104360037', '104360472',
'104360590', '104361021', '104361862', '104362905', '104363581', '104364046',
'104364117', '104364828'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897801/897747-54/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897801/897747-54/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897801/897747-54/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897801/897747-54/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897801/897747-54/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897801/897747-54/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356208', '104359968', '104359969', '104360779', '104361072', '104362656',
'104363219', '104363311', '104363410', '104363529', '104364024', '104364188',
'104364444', '104364841'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897768/897747-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897768/897747-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897768/897747-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897768/897747-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897768/897747-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897768/897747-21/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104357328', '104359795', '104359801', '104359803', '104361434', '104363369',
'104363561', '104363732', '104363831', '104363999', '104364139', '104364362',
'104364574', '104364880'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897874/897747-127/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897874/897747-127/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897874/897747-127/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897874/897747-127/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897874/897747-127/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897874/897747-127/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356309', '104357411', '104357445', '104358279', '104358293', '104361226',
'104362997', '104363005', '104363167', '104363829', '104364264', '104364555',
'104364788'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897866/897747-119/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897866/897747-119/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897866/897747-119/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897866/897747-119/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897866/897747-119/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897866/897747-119/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356531', '104356638', '104358504', '104358507', '104361675', '104363657',
'104363750', '104364067', '104364429', '104364462', '104364615', '104364741',
'104364906'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897839/897747-92/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897839/897747-92/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897839/897747-92/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897839/897747-92/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897839/897747-92/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897839/897747-92/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356935', '104359705', '104359706', '104360151', '104362622', '104363002',
'104363208', '104363347', '104363505', '104363677', '104364066', '104364452',
'104364860'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897838/897747-91/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897838/897747-91/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897838/897747-91/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897838/897747-91/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897838/897747-91/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897838/897747-91/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104359871', '104360125', '104360182', '104360794', '104362919', '104363084',
'104363343', '104363487', '104364051', '104364394', '104364663', '104364871',
'104364991'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897808/897747-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897808/897747-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897808/897747-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897808/897747-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897808/897747-61/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897808/897747-61/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356399', '104357008', '104358415', '104358442', '104358449', '104361109',
'104362519', '104363009', '104363376', '104363549', '104363731', '104363967',
'104364157'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897805/897747-58/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897805/897747-58/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897805/897747-58/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897805/897747-58/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897805/897747-58/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897805/897747-58/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356415', '104363157', '104363233', '104363238', '104363496', '104363602',
'104363621', '104363784', '104364263', '104364357', '104364464', '104364733',
'104364883'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897776/897747-29/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897776/897747-29/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897776/897747-29/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897776/897747-29/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897776/897747-29/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897776/897747-29/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356353', '104359516', '104359534', '104360634', '104361098', '104361578',
'104363096', '104363460', '104363591', '104363987', '104364032', '104364715',
'104364783'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897771/897747-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897771/897747-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897771/897747-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897771/897747-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897771/897747-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897771/897747-24/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356355', '104356545', '104359961', '104359963', '104361134', '104361438',
'104363080', '104363240', '104363375', '104364124', '104364262', '104364369',
'104364389'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897868/897747-121/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897868/897747-121/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897868/897747-121/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897868/897747-121/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897868/897747-121/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897868/897747-121/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356262', '104359924', '104359928', '104360096', '104361059', '104363074',
'104363287', '104363383', '104363555', '104363783', '104364433', '104364682'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897867/897747-120/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897867/897747-120/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897867/897747-120/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897867/897747-120/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897867/897747-120/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897867/897747-120/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356481', '104357080', '104359244', '104359265', '104360728', '104361221',
'104363260', '104363360', '104363536', '104363806', '104363941', '104364360'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897864/897747-117/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897864/897747-117/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897864/897747-117/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897864/897747-117/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897864/897747-117/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897864/897747-117/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356600', '104358597', '104358598', '104360856', '104361644', '104362933',
'104362980', '104362998', '104363777', '104364365', '104364672', '104364677'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897849/897747-102/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897849/897747-102/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897849/897747-102/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897849/897747-102/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897849/897747-102/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897849/897747-102/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356474', '104357142', '104359744', '104359746', '104359749', '104360031',
'104360083', '104360453', '104360635', '104363318', '104363391', '104363553'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897846/897747-99/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897846/897747-99/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897846/897747-99/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897846/897747-99/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897846/897747-99/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897846/897747-99/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104359735', '104359737', '104359738', '104360114', '104360139', '104360530',
'104363373', '104363753', '104364007', '104364251', '104364626', '104364707'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897832/897747-85/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897832/897747-85/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897832/897747-85/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897832/897747-85/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897832/897747-85/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897832/897747-85/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356255', '104356421', '104356735', '104359225', '104359241', '104359268',
'104361225', '104362985', '104363338', '104364182', '104364256', '104364671'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897824/897747-77/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897824/897747-77/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897824/897747-77/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897824/897747-77/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897824/897747-77/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897824/897747-77/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104355818', '104356303', '104356336', '104358058', '104359981', '104363296',
'104364043', '104364214', '104364237', '104364531', '104364581', '104364954'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897822/897747-75/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897822/897747-75/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897822/897747-75/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897822/897747-75/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897822/897747-75/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897822/897747-75/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104359953', '104359957', '104359959', '104360207', '104360225', '104360531',
'104360628', '104361624', '104362945', '104363747', '104364400', '104364524'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897792/897747-45/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897792/897747-45/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897792/897747-45/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897792/897747-45/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897792/897747-45/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897792/897747-45/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104359867', '104360405', '104363067', '104363431', '104363630', '104363817',
'104364052', '104364348', '104364446', '104364611', '104364708', '104364935'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897788/897747-41/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897788/897747-41/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897788/897747-41/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897788/897747-41/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897788/897747-41/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897788/897747-41/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356382', '104359418', '104360176', '104362804', '104363261', '104363396',
'104363807', '104363838', '104364044', '104364434', '104364598', '104364876'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897782/897747-35/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897782/897747-35/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897782/897747-35/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897782/897747-35/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897782/897747-35/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897782/897747-35/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104359715', '104360032', '104360033', '104363313', '104363645', '104363929',
'104363969', '104364120', '104364232', '104364238', '104364397', '104364832'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897764/897747-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897764/897747-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897764/897747-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897764/897747-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897764/897747-17/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897764/897747-17/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356230', '104357214', '104357333', '104358656', '104358657', '104358699',
'104360041', '104362853', '104363411', '104363730', '104364082', '104364692'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897753/897747-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897753/897747-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897753/897747-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897753/897747-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897753/897747-6/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897753/897747-6/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104358613', '104358618', '104358622', '104360089', '104362789', '104363333',
'104363481', '104363676', '104363937', '104364106', '104364593', '104364779'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897748/897747-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897748/897747-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tm
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.3

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-06-07 12:19 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 34 0 20

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 19493 3579 27529

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 1579

None

ids :
{'104356401', '104356448', '104356590', '104356598', '104356621', '104356725',
'104356991', '104357080', '104364915', '104365651', '104366110', '104366205',
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'104370890', '104370891', '104370893', '104370897', '104370898', '104370900',
'104370902', '104370904', '104370905', '104370907', '104370911', '104370917',
'104370918', '104370919', '104370920', '104370921', '104370923', '104370932',
'104370934', '104370936', '104370938', '104370941', '104370944', '104370946',
'104370948', '104370949', '104370951', '104370953', '104370961', '104370962',
'104370963', '104370965', '104370971', '104370976', '104370978', '104370980',
'104370981', '104370982', '104370985', '104370990', '104370991', '104370993',
'104370996', '104370999', '104371000', '104371005', '104371009', '104371058',
'104371059', '104371065', '104371067', '104371071', '104371073', '104371075',
'104371079', '104371083', '104371084', '104371085', '104371086', '104371087',
'104371090', '104371092', '104371093', '104371099', '104371100', '104371104',
'104371113', '104371115', '104371117', '104371118', '104371120', '104371122',
'104371124', '104371126', '104371129', '104371130', '104371131', '104371132',
'104371134', '104371137', '104371140', '104371141', '104371142', '104371143',
'104371147', '104371151', '104371152', '104371159', '104371162', '104371165',
'104371166', '104371167', '104371168', '104371170', '104371174', '104371176',
'104371177', '104371182', '104371184', '104371191', '104371195', '104371198',
'104371199', '104371203', '104371204', '104371205', '104371209', '104371213',
'104371216', '104371217', '104371218', '104371219', '104371223', '104371228',
'104371229', '104371233', '104371235', '104371237', '104371239', '104371241',
'104371242', '104371245', '104371246', '104371248', '104371251', '104371254',
'104371258', '104371259', '104371260', '104371262', '104371264', '104371265',
'104371267', '104371268', '104371269', '104371270', '104371271', '104371273',
'104371275', '104371277', '104371284', '104371285', '104371289', '104371290',
'104371293', '104371297', '104371300', '104371304', '104371325', '104371328',
'104371337', '104371342', '104371343', '104371351', '104371354', '104371360',
'104371361', '104371362', '104371368', '104371369', '104371370', '104371371',
'104371374', '104371375', '104371376', '104371377', '104371380', '104371384',
'104371393', '104371397', '104371398', '104371400', '104371402', '104371403',
'104371404', '104371406', '104371410', '104371417', '104371419', '104371420',
'104371421', '104371422', '104371423', '104371424', '104371426', '104371427',
'104371429', '104371431', '104371433', '104371434', '104371437', '104371438',
'104371439', '104371440', '104371446', '104371455', '104371458', '104371459',
'104371460', '104371463', '104371466', '104371468', '104371471', '104371472',
'104371474', '104371475', '104371476', '104371477', '104371484', '104371485',
'104371489', '104371490', '104371491', '104371492', '104371494', '104371495',
'104371496', '104371498', '104371506', '104371508', '104371514', '104371515',
'104371516', '104371519', '104371520', '104371521', '104371523', '104371524',
'104371532', '104371533', '104371534', '104371535', '104371537', '104371538',
'104371539', '104371540', '104371541', '104371543', '104371545', '104371548',
'104371549', '104371550', '104371553', '104371554', '104371555', '104371556',
'104371557', '104371558', '104371559', '104371561', '104371562', '104371563',
'104371564', '104371566', '104371568', '104371570', '104371572', '104371573',
'104371574', '104371576', '104371577', '104371582', '104371585', '104371594',
'104371601', '104371604', '104371606', '104371617', '104371629', '104371642',
'104371649', '104371663', '104371673', '104371674', '104371675', '104371678',
'104371679', '104371680', '104371687', '104371688', '104371690', '104371691',
'104371693', '104371694', '104371695', '104371696', '104371697', '104371699',
'104371703', '104371708', '104371711', '104371715', '104371716', '104371720',
'104371725', '104371727', '104371729', '104371731', '104371733', '104371734',
'104371737', '104371738', '104371739', '104371740', '104371742', '104371744',
'104371746', '104371747', '104371748', '104371753', '104371754', '104371755',
'104371756', '104371758', '104371760', '104371761', '104371763', '104371764',
'104371766', '104371769', '104371770', '104371771', '104371772', '104371778',
'104371779', '104371780', '104371781', '104371783', '104371784', '104371785',
'104371786', '104371791', '104371792', '104371793', '104371795', '104371796',
'104371799', '104371801', '104371802', '104371803', '104371805', '104371810',
'104371815', '104371819', '104371823', '104371825', '104371826', '104371827',
'104371830', '104371832', '104371834', '104371840', '104371841', '104371845',
'104371846', '104371847', '104371851', '104371854', '104371855', '104371856',
'104371857', '104371860', '104371861', '104371862', '104371871', '104371873',
'104371877', '104371883', '104371885', '104371886', '104371889', '104371891',
'104371892', '104371894', '104371895', '104371897', '104371900', '104371905',
'104371907', '104371909', '104371929', '104371932', '104371935', '104371936',
'104371941', '104371942', '104371944', '104371947', '104371949', '104371958',
'104371959', '104371964', '104371969', '104371972', '104371978', '104371982',
'104371990', '104371995', '104371996', '104371997', '104372003', '104372006',
'104372007', '104372008', '104372009', '104372010', '104372012', '104372013',
'104372014', '104372017', '104372018', '104372019', '104372020', '104372023',
'104372025', '104372029', '104372035', '104372042', '104372043', '104372045',
'104372047', '104372055', '104372056', '104372059', '104372061', '104372064',
'104372065', '104372067', '104372068', '104372071', '104372076', '104372077',
'104372078', '104372079', '104372082', '104372086', '104372089', '104372096',
'104372097', '104372100', '104372101', '104372106', '104372108', '104372112',
'104372115', '104372118', '104372119', '104372120', '104372122', '104372125',
'104372129', '104372132', '104372136', '104372139', '104372141', '104372145',
'104372147', '104372149', '104372150', '104372151', '104372152', '104372154',
'104372157', '104372158', '104372159', '104372164', '104372167', '104372169',
'104372171', '104372172', '104372173', '104372179', '104372181', '104372185',
'104372188', '104372190', '104372198', '104372200', '104372203', '104372208',
'104372212', '104372214', '104372215', '104372216', '104372217', '104372231',
'104372232', '104372233', '104372235', '104372239', '104372240', '104372241',
'104372242', '104372245', '104372247', '104372250', '104372251', '104372255',
'104372256', '104372262', '104372263', '104372264', '104372271', '104372273',
'104372274', '104372275', '104372276', '104372277', '104372283', '104372287',
'104372288', '104372296', '104372302', '104372305', '104372306', '104372309',
'104372311', '104372324', '104372325', '104372326', '104372327', '104372329',
'104372336', '104372344', '104372346', '104372348', '104372353', '104372355',
'104372358', '104372359', '104372366', '104372368', '104372387', '104372389',
'104372391', '104372394', '104372395', '104372396', '104372397', '104372400',
'104372403', '104372407', '104372409', '104372422', '104372423', '104372427',
'104372429', '104372437', '104372439', '104372441', '104372442', '104372443',
'104372444', '104372445', '104372447', '104372448', '104372449', '104372454',
'104372455', '104372461', '104372466', '104372471', '104372475', '104372483',
'104372484', '104372485', '104372490', '104372493', '104372494', '104372501',
'104372503', '104372506', '104372509', '104372516', '104372517', '104372519',
'104372527', '104372532', '104372546', '104372548', '104372549', '104372554',
'104372557', '104372562', '104372563', '104372572', '104372577', '104372580',
'104372581', '104372582', '104372587', '104372589', '104372593', '104372597',
'104372599', '104372600', '104372603', '104372604', '104372609', '104372615',
'104372621', '104372622', '104372626', '104372633', '104372637', '104372639',
'104372643', '104372644', '104372645', '104372647', '104372651', '104372652',
'104372653', '104372654', '104372655', '104372656', '104372667', '104372669',
'104372670', '104372671', '104372672', '104372673', '104372675', '104372678',
'104372679', '104372687', '104372695', '104372698', '104372704', '104372705',
'104372706', '104372708', '104372709', '104372713', '104372717', '104372722',
'104372723', '104372724', '104372731', '104372732', '104372734', '104372735',
'104372737', '104372743', '104372747', '104372748', '104372754', '104372761',
'104372762', '104372764', '104372770', '104372771', '104372773', '104372774',
'104372775', '104372780', '104372781', '104372783', '104372789', '104372790',
'104372792', '104372794', '104372795', '104372796', '104372798', '104372800',
'104372810', '104372814', '104372815', '104372817', '104372821', '104372822',
'104372823', '104372829', '104372840', '104372857', '104372862', '104372866',
'104372868', '104372876', '104372879', '104372889', '104372891', '104372893',
'104372903', '104372909', '104372915', '104372924', '104372931', '104372949',
'104372964', '104372966', '104372968', '104372969', '104372970', '104372972',
'104372981', '104372992', '104373012', '104373014', '104373023', '104373025',
'104373045', '104373046', '104373047', '104373056', '104373066', '104373067',
'104373069', '104373070', '104373076', '104373078', '104373080', '104373089',
'104373090', '104373119', '104373131', '104373162', '104373166', '104373173',
'104373176', '104373180', '104373181', '104373183', '104373189', '104373196',
'104373197', '104373205', '104373217', '104373221', '104373227', '104373231',
'104373242', '104373249', '104373255', '104373256', '104373264', '104373267',
'104373268', '104373274', '104373292', '104373311', '104373315', '104373328',
'104373329', '104373334', '104373350', '104373352', '104373369', '104373383',
'104373407', '104373445', '104373448', '104373463', '104373470', '104373479',
'104373490', '104373514', '104373560', '104373563', '104373599', '104373607',
'104373771'}
-------------------------------------
-------------------------------------
count : 25

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900221/900203-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900221/900203-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900221/900203-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900221/900203-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900221/900203-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900221/900203-18/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356299', '104365602', '104365603', '104365604', '104365605', '104365614',
'104366112', '104366125', '104366218', '104366454', '104366499', '104366511',
'104366799', '104366827', '104366982', '104367115', '104367350', '104367377',
'104367445', '104367966', '104368225', '104368548', '104368815', '104369188',
'104369261'}
-------------------------------------
-------------------------------------
count : 20

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900234/900203-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900234/900203-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900234/900203-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900234/900203-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900234/900203-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900234/900203-31/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104365545', '104365546', '104365547', '104365552', '104365553', '104365871',
'104366095', '104366455', '104366496', '104366937', '104366973', '104367102',
'104367345', '104367510', '104367957', '104368020', '104368358', '104368944',
'104369095', '104369491'}
-------------------------------------
-------------------------------------
count : 17

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900218/900203-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900218/900203-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900218/900203-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900218/900203-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900218/900203-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900218/900203-15/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104365512', '104365514', '104365517', '104365518', '104365697', '104365792',
'104365866', '104366206', '104366462', '104366652', '104366676', '104367351',
'104367594', '104368047', '104368541', '104368676', '104368935'}
-------------------------------------
-------------------------------------
count : 17

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900215/900203-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900215/900203-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900215/900203-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900215/900203-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900215/900203-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900215/900203-12/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104365271', '104365277', '104365282', '104365716', '104367003', '104367537',
'104367617', '104367693', '104367947', '104368466', '104368653', '104368717',
'104368956', '104368973', '104369147', '104369233', '104369432'}
-------------------------------------
-------------------------------------
count : 17

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900208/900203-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900208/900203-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900208/900203-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900208/900203-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900208/900203-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900208/900203-5/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104365228', '104365230', '104365263', '104365798', '104365822', '104366217',
'104366565', '104366577', '104366615', '104366855', '104367019', '104367050',
'104367526', '104367545', '104367648', '104367943', '104368228'}
-------------------------------------
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900227/900203-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900227/900203-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900227/900203-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900227/900203-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900227/900203-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900227/900203-24/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104365638', '104365640', '104365877', '104366150', '104366170', '104366566',
'104366579', '104367009', '104367058', '104367579', '104368298', '104368750',
'104368885', '104368899', '104369249', '104369291'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900710/900702-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900710/900702-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900710/900702-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900710/900702-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900710/900702-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900710/900702-8/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104366116', '104366390', '104366391', '104366393', '104366586', '104367001',
'104367416', '104367439', '104367563', '104367742', '104368593', '104368785',
'104369086', '104369176', '104369701'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900228/900203-25/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900228/900203-25/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900228/900203-25/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900228/900203-25/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900228/900203-25/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900228/900203-25/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104365624', '104365629', '104365631', '104366176', '104366449', '104366469',
'104366500', '104366633', '104366818', '104367536', '104367585', '104368016',
'104368502', '104368882', '104369502'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900224/900203-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900224/900203-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900224/900203-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900224/900203-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900224/900203-21/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900224/900203-21/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104365588', '104365838', '104365863', '104366156', '104366417', '104366531',
'104366583', '104366647', '104367455', '104367917', '104368316', '104369220',
'104369399', '104369407', '104369412'}
-------------------------------------
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900211/900203-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900211/900203-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900211/900203-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900211/900203-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900211/900203-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900211/900203-8/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104365316', '104365319', '104365329', '104365677', '104365853', '104366147',
'104366654', '104366944', '104367095', '104367472', '104368010', '104368348',
'104368573', '104368850', '104368869'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900730/900702-27/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900730/900702-27/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900730/900702-27/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900730/900702-27/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900730/900702-27/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900730/900702-27/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104366585', '104366853', '104366876', '104367029', '104367662', '104367757',
'104368070', '104368080', '104368351', '104368352', '104368630', '104368748',
'104369129', '104369324'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900727/900702-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900727/900702-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900727/900702-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900727/900702-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900727/900702-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900727/900702-24/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104366260', '104366263', '104366264', '104366488', '104366734', '104366955',
'104367452', '104367604', '104367619', '104368295', '104368338', '104368584',
'104368841', '104369127'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900715/900702-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900715/900702-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900715/900702-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900715/900702-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900715/900702-12/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900715/900702-12/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104366335', '104366337', '104366338', '104366610', '104366657', '104366987',
'104367683', '104367734', '104367871', '104368098', '104368138', '104368619',
'104368862', '104369276'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900226/900203-23/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900226/900203-23/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900226/900203-23/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900226/900203-23/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900226/900203-23/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900226/900203-23/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356514', '104365556', '104365564', '104365568', '104365570', '104366169',
'104366178', '104366227', '104367067', '104367447', '104367623', '104367746',
'104368322', '104368773'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900212/900203-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900212/900203-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900212/900203-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900212/900203-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900212/900203-9/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900212/900203-9/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104365484', '104365486', '104365488', '104365490', '104365648', '104365851',
'104366118', '104366578', '104366960', '104366979', '104367502', '104367642',
'104368307', '104368512'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900204/900203-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900204/900203-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900204/900203-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900204/900203-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900204/900203-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900204/900203-1/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104365172', '104365187', '104365190', '104365779', '104366115', '104366861',
'104366958', '104367040', '104367085', '104367530', '104368129', '104368953',
'104369092', '104369344'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897820/897747-73/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897820/897747-73/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897820/897747-73/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897820/897747-73/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897820/897747-73/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897820/897747-73/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356736', '104359224', '104359483', '104360079', '104362894', '104363582',
'104363771', '104363987', '104363990', '104365050', '104365292', '104365324',
'104365507', '104365619'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900734/900702-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900734/900702-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900734/900702-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900734/900702-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900734/900702-31/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900734/900702-31/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104366296', '104366297', '104366298', '104366299', '104366966', '104367259',
'104367560', '104367738', '104368042', '104368128', '104368210', '104368688',
'104369094'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-897787/897747-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-897787/897747-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-897787/897747-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-897787/897747-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-897787/897747-40/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-897787/897747-40/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104358199', '104358700', '104358776', '104359924', '104360812', '104362697',
'104363347', '104363905', '104364138', '104364613', '104364632', '104365203',
'104365408'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900731/900702-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900731/900702-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900731/900702-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900731/900702-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900731/900702-28/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900731/900702-28/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104366251', '104366252', '104366552', '104366553', '104366904', '104367135',
'104367700', '104367967', '104368220', '104368483', '104368791', '104368798'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900712/900702-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900712/900702-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900712/900702-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900712/900702-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900712/900702-10/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900712/900702-10/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104365505', '104366325', '104366326', '104366327', '104366328', '104366582',
'104366646', '104366806', '104367060', '104367098', '104367631', '104368875'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900703/900702-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900703/900702-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900703/900702-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900703/900702-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.3

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-06-08 12:21 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 47 0 7

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 27420 5491 17690

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 3491

None

ids :
{'104356377', '104356530', '104356623', '104356637', '104356659', '104357048',
'104357300', '104359224', '104360074', '104361612', '104363561', '104364357',
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'104378458', '104378461', '104378462', '104378463', '104378464', '104378466',
'104378468', '104378469', '104378477', '104378478', '104378480', '104378482',
'104378484', '104378487', '104378491', '104378493', '104378494', '104378498',
'104378502', '104378504', '104378506', '104378508', '104378509', '104378511',
'104378523', '104378529', '104378530', '104378532', '104378534', '104378535',
'104378544', '104378546', '104378547', '104378548', '104378549', '104378552',
'104378553', '104378554', '104378557', '104378560', '104378561', '104378568',
'104378569', '104378570', '104378573', '104378574', '104378575', '104378580',
'104378581', '104378582', '104378583', '104378587', '104378590', '104378594',
'104378597', '104378599', '104378601', '104378602', '104378605', '104378607',
'104378608', '104378609', '104378610', '104378612', '104378614', '104378615',
'104378617', '104378618', '104378619', '104378627', '104378629', '104378630',
'104378632', '104378633', '104378637', '104378638', '104378639', '104378640',
'104378642', '104378643', '104378644', '104378645', '104378646', '104378647',
'104378649', '104378650', '104378651', '104378654', '104378656', '104378657',
'104378659', '104378662', '104378664', '104378665', '104378668', '104378671',
'104378673', '104378674', '104378675', '104378676', '104378677', '104378678',
'104378680', '104378682', '104378683', '104378685', '104378686', '104378687',
'104378688', '104378689', '104378690', '104378691', '104378692', '104378695',
'104378696', '104378697', '104378699', '104378700', '104378701', '104378705',
'104378707', '104378709', '104378711', '104378714', '104378716', '104378717',
'104378718', '104378719', '104378721', '104378723', '104378726', '104378727',
'104378730', '104378731', '104378733', '104378736', '104378737', '104378738',
'104378744', '104378746', '104378747', '104378748', '104378750', '104378751',
'104378752', '104378753', '104378754', '104378755', '104378758', '104378759',
'104378760', '104378761', '104378762', '104378765', '104378766', '104378768',
'104378769', '104378770', '104378771', '104378773', '104378775', '104378776',
'104378777', '104378778', '104378779', '104378780', '104378781', '104378784',
'104378785', '104378787', '104378788', '104378790', '104378791', '104378792',
'104378794', '104378797', '104378798', '104378799', '104378800', '104378801',
'104378802', '104378805', '104378807', '104378809', '104378812', '104378814',
'104378815', '104378817', '104378818', '104378819', '104378821', '104378827',
'104378828', '104378830', '104378836', '104378838', '104378839', '104378841',
'104378842', '104378843', '104378844', '104378846', '104378847', '104378849',
'104378850', '104378852', '104378854', '104378855', '104378857', '104378858',
'104378859', '104378861', '104378862', '104378863', '104378864', '104378866',
'104378867', '104378870', '104378871', '104378872', '104378873', '104378874',
'104378876', '104378877', '104378878', '104378881', '104378882', '104378883',
'104378884', '104378886', '104378887', '104378891', '104378895', '104378896',
'104378897', '104378899', '104378900', '104378901', '104378906', '104378908',
'104378909', '104378910', '104378911', '104378912', '104378913', '104378917',
'104378920', '104378924', '104378926', '104378928', '104378934', '104378935',
'104378940', '104378941', '104378943', '104378945', '104378948', '104378951',
'104378953', '104378954', '104378956', '104378957', '104378959', '104378961',
'104378963', '104378964', '104378969', '104378970', '104378971', '104378972',
'104378973', '104378974', '104378977', '104378978', '104378979', '104378980',
'104378984', '104378987', '104378988', '104378989', '104378990', '104378992',
'104378993', '104378994', '104378995', '104379000', '104379002', '104379003',
'104379004', '104379006', '104379008', '104379009', '104379010', '104379011',
'104379013', '104379014', '104379015', '104379016', '104379019', '104379020',
'104379021', '104379024', '104379026', '104379027', '104379030', '104379033',
'104379034', '104379036', '104379042', '104379046', '104379048', '104379050',
'104379053', '104379054', '104379055', '104379057', '104379061', '104379064',
'104379068', '104379070', '104379071', '104379076', '104379077', '104379081',
'104379085', '104379092', '104379093', '104379094', '104379096', '104379098',
'104379099', '104379105', '104379107', '104379108', '104379113', '104379119',
'104379121', '104379125', '104379133', '104379137', '104379140', '104379141',
'104379144', '104379145', '104379149', '104379151', '104379153', '104379155',
'104379156', '104379157', '104379158', '104379159', '104379160', '104379161',
'104379162', '104379164', '104379165', '104379168', '104379170', '104379172',
'104379174', '104379177', '104379178', '104379179', '104379180', '104379183',
'104379184', '104379185', '104379188', '104379193', '104379194', '104379195',
'104379199', '104379201', '104379203', '104379204', '104379205', '104379206',
'104379207', '104379209', '104379211', '104379215', '104379216', '104379217',
'104379219', '104379221', '104379222', '104379224', '104379225', '104379226',
'104379227', '104379232', '104379233', '104379234', '104379235', '104379237',
'104379238', '104379240', '104379245', '104379246', '104379248', '104379252',
'104379255', '104379256', '104379259', '104379264', '104379265', '104379267',
'104379268', '104379271', '104379276', '104379283', '104379284', '104379285',
'104379289', '104379291', '104379293', '104379298', '104379299', '104379307',
'104379319', '104379324', '104379325', '104379328', '104379329', '104379330',
'104379331', '104379332', '104379333', '104379335', '104379338', '104379340',
'104379341', '104379342', '104379344', '104379345', '104379347', '104379350',
'104379351', '104379352', '104379353', '104379357', '104379358', '104379359',
'104379360', '104379364', '104379365', '104379366', '104379371', '104379372',
'104379375', '104379376', '104379380', '104379381', '104379382', '104379383',
'104379384', '104379385', '104379386', '104379388', '104379390', '104379393',
'104379396', '104379397', '104379400', '104379402', '104379406', '104379409',
'104379410', '104379413', '104379415', '104379418', '104379419', '104379420',
'104379425', '104379426', '104379430', '104379432', '104379433', '104379438',
'104379440', '104379441', '104379443', '104379445', '104379446', '104379447',
'104379461', '104379465', '104379467', '104379469', '104379473', '104379477',
'104379480', '104379481', '104379501', '104379523', '104379527', '104379528',
'104379538', '104379539', '104379541', '104379543', '104379551', '104379552',
'104379554', '104379555', '104379556', '104379559', '104379560', '104379562',
'104379564', '104379565', '104379571', '104379572', '104379582', '104379583',
'104379586', '104379587', '104379588', '104379593', '104379594', '104379596',
'104379597', '104379598', '104379600', '104379602', '104379604', '104379605',
'104379606', '104379612', '104379613', '104379616', '104379617', '104379620',
'104379627', '104379628', '104379631', '104379632', '104379639', '104379648',
'104379653', '104379657', '104379658', '104379660', '104379661', '104379664',
'104379665', '104379666', '104379667', '104379668', '104379669', '104379671',
'104379679', '104379683', '104379685', '104379688', '104379691', '104379695',
'104379700', '104379702', '104379703', '104379704', '104379705', '104379710',
'104379711', '104379712', '104379718', '104379725', '104379738', '104379739',
'104379742', '104379747', '104379750', '104379760', '104379762', '104379767',
'104379768', '104379775', '104379776', '104379777', '104379784', '104379786',
'104379788', '104379789', '104596901', '104596903', '104596914', '104596919',
'104596922', '104596925', '104596926', '104596928', '104596933', '104596935',
'104596957', '104596959', '104596963', '104596964', '104596965', '104596979',
'104596982', '104596987', '104596993', '104596997', '104596999', '104597004',
'104597006', '104597008', '104597013', '104597014', '104597018', '104597027',
'104597030', '104597032', '104597036', '104597038', '104597040', '104597045',
'104597046', '104597049', '104597061', '104597064', '104597084', '104597103',
'104597108', '104597109', '104597111', '104597126', '104597132', '104597133',
'104597134', '104597137', '104597141', '104597142', '104597154', '104597162',
'104597163', '104597169', '104597170', '104597180', '104597182', '104597183',
'104597185', '104597191', '104597194', '104597198', '104597204', '104597205',
'104597207', '104597208', '104597214', '104597225', '104597233', '104597235',
'104597237', '104597244', '104597245', '104597254', '104597255', '104597273',
'104597282', '104597285', '104597288', '104597299', '104597314', '104597328',
'104597334', '104597340', '104597347', '104597348', '104597351', '104597355',
'104597358', '104597362', '104597365', '104597370', '104597371', '104597372',
'104597380', '104597391', '104597399', '104597400', '104597409', '104597426',
'104597428', '104597430', '104597437', '104597444', '104597452', '104597456',
'104597459', '104597463', '104597464', '104597472', '104597474', '104597477',
'104597486', '104597496', '104597501', '104597506', '104597517', '104597519',
'104597524', '104597525', '104597534', '104597538', '104597539', '104597542',
'104597544', '104597546', '104597554', '104597556', '104597560', '104597562',
'104597565', '104597570', '104597572', '104597574', '104597579', '104597584',
'104597592', '104597608', '104597617', '104597618', '104597619', '104597621',
'104597623', '104597624', '104597629', '104597630', '104597632', '104597634',
'104597638', '104597641', '104597642', '104597647', '104597654', '104597669',
'104597673', '104597676', '104597683', '104597684', '104597686', '104597687',
'104597693', '104597696', '104597701', '104597703', '104597712', '104597714',
'104597715', '104597716', '104597720', '104597725', '104597733', '104597737',
'104597751', '104597756', '104597760', '104597762', '104597765', '104597775',
'104597794', '104597795', '104597800', '104597804', '104597811', '104597812',
'104597815', '104597820', '104597824', '104597825', '104597826', '104597831',
'104597832', '104597834', '104597839', '104597842', '104597849', '104597858',
'104597861', '104597866', '104597873', '104597879', '104597881', '104597882',
'104597883', '104597886', '104597887', '104597897', '104597903', '104597904',
'104597906', '104597908', '104597910', '104597911', '104597915', '104597917',
'104597930', '104597936', '104597937', '104597940', '104597941', '104597942',
'104597947', '104597949', '104597951', '104597952', '104597953', '104597955',
'104597960', '104597961', '104597963', '104597971', '104597972', '104597988',
'104597992', '104597994', '104597998', '104598003', '104598004', '104598008',
'104598010', '104598016', '104598020', '104598021', '104598022', '104598024',
'104598025', '104598026', '104598030', '104598038', '104598040', '104598043',
'104598044', '104598048', '104598066', '104598074', '104598080', '104598082',
'104598088', '104598090', '104598100', '104598108', '104598109', '104598110',
'104598114', '104598116', '104598121', '104598126', '104598131', '104598133',
'104598146', '104598153', '104598177', '104598183', '104598184', '104598186',
'104598188', '104598191', '104598195', '104598196', '104598198', '104598208',
'104598214', '104598221', '104598223', '104598245', '104598246', '104598247',
'104598248', '104598251', '104598255', '104598263', '104598266', '104598275',
'104598286', '104598291', '104598292', '104598293', '104598294', '104598296',
'104598298', '104598299', '104598304', '104598306', '104598308', '104598309',
'104598311', '104598312', '104598314', '104598316', '104598318', '104598325',
'104598328', '104598330', '104598333', '104598336', '104598338', '104598340',
'104598342', '104598360', '104598370', '104598380', '104598389', '104598396',
'104598406', '104598411', '104598416', '104598420', '104598421', '104598423',
'104598426', '104598430', '104598441', '104598445', '104598451', '104598455',
'104598458', '104598459', '104598466', '104598469', '104598471', '104598478',
'104598484', '104598500', '104598523', '104598527', '104598528', '104598532',
'104598534', '104598535', '104598539', '104598542', '104598552', '104598554',
'104598557', '104598560', '104598562', '104598565', '104598566', '104598568',
'104598570', '104598572', '104598573', '104598583', '104598584', '104598589',
'104598590', '104598591', '104598613', '104598626', '104598627', '104598645',
'104598649', '104598650', '104598659', '104598665', '104598682', '104598683',
'104598692', '104598718', '104598719', '104598755', '104598758', '104598760',
'104598761', '104598763', '104598769', '104598783', '104598788', '104598790',
'104598795', '104598796', '104598799', '104598806', '104598818', '104598821',
'104598822', '104598824', '104598825', '104598830', '104598832', '104598842',
'104598846', '104598847', '104598849', '104598865', '104598866', '104598879',
'104598887', '104598889', '104598896', '104598912', '104598914', '104598916',
'104598930', '104598931', '104598937', '104598938', '104598948', '104598971',
'104598972', '104598973', '104598981', '104598988', '104598992', '104598993',
'104598994', '104599004', '104599005', '104599008', '104599010', '104599012',
'104599013', '104599015', '104599017', '104599019', '104599032', '104599040',
'104599042', '104599045', '104599050', '104599058', '104599076', '104599080',
'104599085', '104599086', '104599091', '104599092', '104599096', '104599098',
'104599100', '104599101', '104599109', '104599110', '104599112', '104599114',
'104599118', '104599119', '104599127', '104599129', '104599135', '104599140',
'104599144', '104599147', '104599149', '104599169', '104599170', '104599171',
'104599174', '104599179', '104599187', '104599189', '104599198', '104599199',
'104599205', '104599208', '104599214', '104599216', '104614425', '104614446',
'104614449', '104614450', '104614452', '104614456', '104614473', '104614482',
'104614499', '104614502', '104614509', '104614513', '104614516', '104614517',
'104614521', '104614524', '104614529', '104614546', '104614547', '104614548',
'104614559', '104614561', '104614562', '104614565', '104614568', '104614571',
'104614575', '104614579', '104614584', '104614594', '104614597', '104614602',
'104614608', '104614615', '104614622', '104614624', '104614628', '104614636',
'104614638', '104614642', '104614645', '104614656', '104614662', '104614670',
'104614673', '104614678', '104614682', '104614683', '104614691', '104614699',
'104614703', '104614705', '104614706', '104614710', '104614714', '104614716',
'104614717', '104614724', '104614729', '104614733', '104614737', '104614745',
'104614750', '104614757', '104614759', '104614761', '104614765', '104614768',
'104614772', '104614773', '104614774', '104614783', '104614789', '104614790',
'104614794', '104614805', '104614813', '104614816', '104614821', '104614822',
'104614827', '104614833', '104614834', '104614854', '104614857', '104614858',
'104614860', '104614871', '104614878', '104614888', '104614897', '104614910',
'104614912', '104614921', '104614926', '104614944', '104614958', '104614963',
'104614964', '104614967', '104614969', '104614974', '104614980', '104615006',
'104615021', '104615030', '104615035', '104615036', '104615040', '104615046',
'104615061', '104615066', '104615068', '104615071', '104615076', '104615082',
'104615085', '104615091', '104615095', '104615101', '104615104', '104615125',
'104615128', '104615132', '104615169', '104615171', '104615173', '104615209',
'104615237', '104615248', '104615249', '104615254', '104615289', '104615315',
'104615320', '104615338', '104615384', '104615397', '104615412', '104615443',
'104615447', '104615454', '104615577', '104615597', '104615797'}
-------------------------------------
-------------------------------------
count : 21

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900703/900702-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900703/900702-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900703/900702-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900703/900702-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900703/900702-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900703/900702-1/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356208', '104358925', '104358942', '104363074', '104363334', '104363587',
'104365170', '104365570', '104365877', '104366662', '104367085', '104367465',
'104370189', '104370978', '104371228', '104371617', '104373071', '104373283',
'104373603', '104373604', '104373747'}
-------------------------------------
-------------------------------------
count : 21

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900223/900203-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900223/900203-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900223/900203-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900223/900203-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900223/900203-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900223/900203-20/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104358543', '104361613', '104363372', '104363618', '104364594', '104366044',
'104367219', '104367479', '104368121', '104369180', '104369258', '104369286',
'104370034', '104371377', '104371476', '104371902', '104372557', '104372651',
'104373262', '104373484', '104373510'}
-------------------------------------
-------------------------------------
count : 20

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900229/900203-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900229/900203-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900229/900203-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900229/900203-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900229/900203-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900229/900203-26/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356309', '104356545', '104360281', '104363427', '104364044', '104364364',
'104364685', '104365391', '104365871', '104367664', '104368061', '104369030',
'104370007', '104370382', '104371731', '104371978', '104371982', '104372319',
'104372753', '104373464'}
-------------------------------------
-------------------------------------
count : 20

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900204/900203-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900204/900203-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900204/900203-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900204/900203-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900204/900203-1/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900204/900203-1/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104360307', '104363256', '104363449', '104365232', '104365588', '104365948',
'104366738', '104366756', '104367143', '104368063', '104368230', '104368711',
'104368945', '104369437', '104370043', '104370992', '104371747', '104372709',
'104373118', '104373577'}
-------------------------------------
-------------------------------------
count : 19

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900707/900702-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900707/900702-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900707/900702-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900707/900702-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900707/900702-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900707/900702-5/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356336', '104356664', '104364562', '104364613', '104366410', '104366549',
'104367058', '104367203', '104367642', '104368463', '104369595', '104369829',
'104369835', '104370313', '104371748', '104373339', '104373554', '104373593',
'104373893'}
-------------------------------------
-------------------------------------
count : 19

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900211/900203-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900211/900203-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900211/900203-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900211/900203-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900211/900203-8/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900211/900203-8/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104356681', '104359673', '104364567', '104366072', '104366343', '104367805',
'104368132', '104368167', '104368618', '104368971', '104369007', '104369662',
'104370195', '104370791', '104372517', '104372735', '104373104', '104373128',
'104373360'}
-------------------------------------
-------------------------------------
count : 19

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900208/900203-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900208/900203-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900208/900203-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900208/900203-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-900208/900203-5/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-900208/900203-5/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104362972', '104363596', '104364181', '104364466', '104366237', '104366280',
'104366524', '104367176', '104367827', '104369238', '104370203', '104371093',
'104371506', '104371543', '104372532', '104372614', '104373755', '104373844',
'104373875'}
-------------------------------------
-------------------------------------
count : 18

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-900718/900702-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-900718/900702-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-900718/900702-15/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-900718/900702-15/qca
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.3

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-06-09 12:23 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 48 0 6

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 38581 6617 14439

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 4617

None

ids :
{'104356208', '104356290', '104356377', '104356547', '104356591', '104356664',
'104357024', '104360562', '104364421', '104365234', '104365734', '104366635',
'104369103', '104369236', '104369835', '104370007', '104370008', '104370063',
'104370332', '104370335', '104370971', '104370992', '104371679', '104371841',
'104372492', '104372615', '104372716', '104372731', '104372739', '104372740',
'104372755', '104372759', '104372763', '104372765', '104372766', '104372767',
'104372778', '104372779', '104372780', '104372781', '104372789', '104372795',
'104372799', '104372802', '104372806', '104372810', '104373097', '104373098',
'104373106', '104373107', '104373110', '104373118', '104373119', '104373125',
'104373128', '104373131', '104373132', '104373133', '104373134', '104373135',
'104373136', '104373137', '104373152', '104373153', '104373156', '104373164',
'104373165', '104373170', '104373174', '104373196', '104373198', '104373213',
'104373216', '104373283', '104373366', '104373471', '104373508', '104373544',
'104373570', '104373574', '104373576', '104373578', '104373588', '104373593',
'104373654', '104373659', '104373672', '104373847', '104373895', '104373896',
'104373898', '104373900', '104373902', '104373904', '104373905', '104373907',
'104373912', '104373914', '104373915', '104373916', '104373918', '104373919',
'104373924', '104373926', '104373928', '104373929', '104373934', '104373937',
'104373938', '104373940', '104373943', '104373945', '104373951', '104373954',
'104373955', '104373965', '104373967', '104373970', '104373973', '104373985',
'104373986', '104373989', '104373990', '104373994', '104373995', '104373996',
'104373997', '104373998', '104374000', '104374003', '104374006', '104374007',
'104374010', '104374011', '104374012', '104374087', '104374112', '104374173',
'104374192', '104374360', '104374398', '104374533', '104374598', '104374627',
'104374678', '104374683', '104374725', '104374778', '104374798', '104374802',
'104374886', '104374962', '104374981', '104375007', '104375189', '104375201',
'104375214', '104375226', '104375232', '104375233', '104375339', '104375431',
'104375460', '104375495', '104375501', '104375511', '104375523', '104375539',
'104375606', '104375609', '104375688', '104375691', '104375702', '104375711',
'104375717', '104375745', '104375769', '104375773', '104375804', '104375829',
'104375866', '104375906', '104375934', '104375970', '104376092', '104376126',
'104376185', '104376188', '104376209', '104376211', '104376237', '104376239',
'104376251', '104376260', '104376328', '104376329', '104376337', '104376340',
'104376382', '104376396', '104376412', '104376416', '104376419', '104376427',
'104376436', '104376437', '104376450', '104376456', '104376462', '104376465',
'104376474', '104376494', '104376500', '104376507', '104376509', '104376525',
'104376528', '104376537', '104376553', '104376563', '104376565', '104376569',
'104376573', '104376592', '104376608', '104376609', '104376617', '104376621',
'104376630', '104376646', '104376647', '104376649', '104376653', '104376654',
'104376666', '104376687', '104376695', '104376711', '104376721', '104376730',
'104376737', '104376742', '104376745', '104376762', '104376776', '104376782',
'104376786', '104376788', '104376796', '104376813', '104376821', '104376835',
'104376846', '104376850', '104376851', '104376854', '104376856', '104376858',
'104376869', '104376885', '104376913', '104376915', '104376935', '104376942',
'104376943', '104376951', '104376956', '104376967', '104376977', '104376980',
'104376989', '104377002', '104377015', '104377016', '104377019', '104377044',
'104377054', '104377060', '104377065', '104377068', '104377077', '104377082',
'104377091', '104377092', '104377096', '104377103', '104377133', '104377142',
'104377144', '104377145', '104377146', '104377158', '104377166', '104377167',
'104377178', '104377184', '104377185', '104377187', '104377196', '104377197',
'104377198', '104377202', '104377216', '104377219', '104377228', '104377237',
'104377246', '104377252', '104377264', '104377265', '104377269', '104377270',
'104377271', '104377272', '104377289', '104377296', '104377307', '104377322',
'104377327', '104377340', '104377355', '104377356', '104377376', '104377378',
'104377396', '104377397', '104377401', '104377404', '104377407', '104377409',
'104377410', '104377414', '104377417', '104377419', '104377422', '104377425',
'104377440', '104377502', '104377525', '104377529', '104377531', '104377532',
'104377533', '104377543', '104377548', '104377557', '104377558', '104377564',
'104377595', '104377600', '104377602', '104377605', '104377606', '104377607',
'104377617', '104377627', '104377629', '104377630', '104377635', '104377636',
'104377644', '104377656', '104377665', '104377679', '104377688', '104377693',
'104377698', '104377711', '104377714', '104377720', '104377726', '104377730',
'104377734', '104377735', '104377738', '104377739', '104377740', '104377744',
'104377747', '104377748', '104377749', '104377750', '104377751', '104377753',
'104377754', '104377756', '104377757', '104377760', '104377772', '104377773',
'104377775', '104377776', '104377777', '104377778', '104377783', '104377787',
'104377793', '104377794', '104377795', '104377796', '104377797', '104377798',
'104377801', '104377806', '104377810', '104377835', '104377837', '104377857',
'104377866', '104377872', '104377877', '104377880', '104377882', '104377883',
'104377884', '104377886', '104377892', '104377893', '104377901', '104377904',
'104377906', '104377908', '104377909', '104377910', '104377911', '104377915',
'104377921', '104377922', '104377924', '104377930', '104377944', '104377946',
'104377968', '104377969', '104377971', '104377974', '104377975', '104377976',
'104377977', '104377978', '104377979', '104377981', '104377992', '104377994',
'104377996', '104377997', '104378001', '104378006', '104378015', '104378017',
'104378025', '104378028', '104378033', '104378039', '104378040', '104378047',
'104378049', '104378058', '104378069', '104378080', '104378089', '104378097',
'104378113', '104378115', '104378120', '104378122', '104378164', '104378184',
'104378187', '104378190', '104378199', '104378200', '104378202', '104378211',
'104378213', '104378219', '104378226', '104378227', '104378238', '104378240',
'104378242', '104378243', '104378253', '104378258', '104378262', '104378263',
'104378273', '104378275', '104378291', '104378298', '104378302', '104378305',
'104378307', '104378309', '104378313', '104378315', '104378319', '104378321',
'104378322', '104378323', '104378328', '104378334', '104378337', '104378338',
'104378356', '104378366', '104378367', '104378381', '104378387', '104378393',
'104378401', '104378404', '104378409', '104378411', '104378412', '104378416',
'104378424', '104378426', '104378437', '104378439', '104378440', '104378454',
'104378458', '104378463', '104378469', '104378477', '104378480', '104378484',
'104378487', '104378493', '104378498', '104378509', '104378511', '104378529',
'104378534', '104378535', '104378544', '104378546', '104378547', '104378549',
'104378552', '104378554', '104378557', '104378561', '104378569', '104378570',
'104378574', '104378575', '104378580', '104378583', '104378587', '104378590',
'104378609', '104378610', '104378617', '104378618', '104378626', '104378629',
'104378630', '104378632', '104378638', '104378639', '104378640', '104378642',
'104378643', '104378644', '104378645', '104378647', '104378651', '104378654',
'104378657', '104378662', '104378665', '104378668', '104378671', '104378673',
'104378674', '104378675', '104378676', '104378677', '104378686', '104378688',
'104378689', '104378691', '104378692', '104378696', '104378697', '104378699',
'104378700', '104378701', '104378705', '104378707', '104378709', '104378714',
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--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.3

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-06-10 12:34 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 53 0 1

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 53332 7632 5565

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 5632

None

ids :
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--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.3

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-06-11 16:41 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 0 54 0 0

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 62967 5768 30

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 3768

None

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'106305731', '106305736', '106305740', '106305744', '106305746', '106305748',
'106305749', '106305751', '106305756', '106305759', '106305762', '106305764',
'106305774', '106305775', '106305780', '106305781', '106305783', '106305786',
'106305787', '106305789', '106305790', '106305791', '106305793', '106305799',
'106305802', '106305810', '106305812', '106305813', '106305815', '106305819',
'106305822', '106305827', '106305829', '106305838', '106305840', '106305841',
'106305844', '106305845', '106305847', '106305850', '106305858', '106305859',
'106305864', '106305875', '106305876', '106305880', '106305882', '106305884',
'106305887', '106305890', '106305891', '106305894', '106305895', '106305896',
'106305897', '106305899', '106305903', '106305904', '106305905', '106305906',
'106305907', '106305910', '106305914', '106305915', '106305918', '106305922',
'106305933', '106305936', '106305946', '106305947', '106305949', '106305959',
'106305960', '106305962', '106305965', '106305968', '106305971', '106305972',
'106305982', '106305983', '106305986', '106305989', '106305992', '106305996',
'106305998', '106306002', '106306004', '106306005', '106306010', '106306011',
'106306012', '106306015', '106306017', '106306022', '106306024', '106306026',
'106306027', '106306028', '106306031', '106306032', '106306034', '106306036',
'106306043', '106306044', '106306047', '106306049', '106306050', '106306051',
'106306060', '106306064', '106306066', '106306068', '106306073', '106306077',
'106306084', '106306087', '106306091', '106306092', '106306100', '106306101',
'106306106', '106306112', '106306113', '106306115', '106306119', '106306121',
'106306122', '106306123', '106306134', '106306136', '106306137', '106306141',
'106306144', '106306145', '106306146', '106306147', '106306151', '106306152',
'106306158', '106306166', '106306168', '106306169', '106306177', '106306178',
'106306188', '106306189', '106306193', '106306197', '106306202', '106306204',
'106306205', '106306206', '106306207', '106306208', '106306209', '106306210',
'106306214', '106306222', '106306223', '106306225', '106306226', '106306229',
'106306231', '106306242', '106306248', '106306249', '106306258', '106306260',
'106306268', '106306269', '106306274', '106306276', '106306277', '106306279',
'106306283', '106306286', '106306290', '106306298', '106306302', '106306317',
'106306318', '106306322', '106306323', '106306325', '106306327', '106306328',
'106306331', '106306335', '106306337', '106306341', '106306342', '106306344',
'106306346', '106306347', '106306348', '106306350', '106306355', '106306357',
'106306358', '106306360', '106306364', '106306365', '106306366', '106306367',
'106306371', '106306372', '106306373', '106306381', '106306385', '106306392',
'106306396', '106306400', '106306403', '106306406', '106306409', '106306411',
'106306414', '106306415', '106306416', '106306419', '106306420', '106306422',
'106306423', '106306424', '106306432', '106306435', '106306437', '106306447',
'106306448', '106306451', '106306452', '106306453', '106306457', '106306458',
'106306460', '106306462', '106306466', '106306470', '106306471', '106306473',
'106306479', '106306480', '106306481', '106306482', '106306483', '106306484',
'106306490', '106306492', '106306508', '106306512', '106306513', '106306516',
'106306517', '106306524', '106306526', '106306528', '106306532', '106306540',
'106306545', '106306551', '106306552', '106306553', '106306556', '106306558',
'106306562', '106306563', '106306565', '106306576', '106306577', '106306579',
'106306583', '106306584', '106306587', '106306588', '106306593', '106306597',
'106306599', '106306601', '106306602', '106306604', '106306611', '106306613',
'106306614', '106306617', '106306625', '106306633', '106306634', '106306635',
'106306639', '106306640', '106306642', '106306647', '106306648', '106306659',
'106306667', '106306668', '106306676', '106306677', '106306680', '106306685',
'106306686', '106306687', '106306691', '106306692', '106306695', '106306701',
'106306703', '106306714', '106306721', '106306726', '106306727', '106306728',
'106306731', '106306734', '106306736', '106306740', '106306741', '106306747',
'106306752', '106306760', '106306763', '106306768', '106306770', '106306771',
'106306773', '106306774', '106306778', '106306780', '106306787', '106306789',
'106306793', '106306796', '106306801', '106306809', '106306813', '106306818',
'106306821', '106306825', '106306830', '106306839', '106306842', '106306844',
'106306845', '106306846', '106306848', '106306849', '106306860', '106306861',
'106306862', '106306865', '106306867', '106306874', '106306883', '106306884',
'106306889', '106306894', '106306895', '106306899', '106306903', '106306911',
'106306913', '106306915', '106306916', '106306917', '106306920', '106306921',
'106306922', '106306924', '106306931', '106306934', '106306936', '106306937',
'106306942', '106306950', '106306951', '106306952', '106306958', '106306959',
'106306961', '106306963', '106306964', '106306965', '106306966', '106306968',
'106306969', '106306970', '106306979', '106306981', '106306986', '106306990',
'106306991', '106306997', '106307004', '106307008', '106307013', '106307015',
'106307020', '106307024', '106307025', '106307028', '106307037', '106307040',
'106307050', '106307054', '106307059', '106307061', '106307063', '106307064',
'106307098', '106307099', '106307100', '106307102', '106307103', '106307104',
'106307108', '106307128', '106307130', '106307134', '106307135', '106307136',
'106307139', '106307141', '106307143', '106307146', '106307147', '106307148',
'106307152', '106307153', '106307154', '106307156', '106307162', '106307163',
'106307171', '106307174', '106307178', '106307180', '106307186', '106307188',
'106307193', '106307198', '106307200', '106307204', '106307207', '106307208',
'106307210', '106307215', '106307219', '106307221', '106307228', '106307234',
'106307236', '106307237', '106307239', '106307241', '106307248', '106307250',
'106307255', '106307256', '106307260', '106307261', '106307275', '106307289'}
-------------------------------------
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-925062/924067-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-925062/924067-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-925062/924067-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-925062/924067-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-925062/924067-18/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-925062/924067-18/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104372801', '104373133', '104373567', '104374029', '104375691', '104379158',
'104614926', '104615897', '104756384', '104765376', '104765802', '104991721',
'105862641', '105870101'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-929123/929108-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-929123/929108-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-929123/929108-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-929123/929108-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-929123/929108-14/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-929123/929108-14/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104357080', '104372279', '104373511', '104373599', '104373963', '104377799',
'104379170', '104614980', '104750777', '104989840', '105017386', '105862513',
'105869940'}
-------------------------------------
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-924985/924067-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-924985/924067-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-924985/924067-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-924985/924067-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-924985/924067-13/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-924985/924067-13/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104367969', '104371387', '104371894', '104379061', '104616620', '104755793',
'104766276', '104766659', '105017199', '105869531', '105869641', '105869901',
'105870131'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-923532/923299-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-923532/923299-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-923532/923299-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-923532/923299-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-923532/923299-26/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-923532/923299-26/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104364839', '104371217', '104372718', '104373156', '104375716', '104377548',
'104377924', '104766232', '104989447', '104991593', '105861987', '105869873'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-929324/929267-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-929324/929267-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-929324/929267-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-929324/929267-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-929324/929267-20/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-929324/929267-20/qcarchive-worker-openff-psi4-local/lib/python3.8/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 :
{'104373422', '104373479', '104373604', '104375249', '104376474', '104376584',
'104376851', '104379108', '104379240', '104990359', '105870103'}
-------------------------------------
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-924538/923544-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/tmp/slurm-ddotson-924538/923544-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-924538/923544-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-924538/923544-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/tmp/slurm-ddotson-924538/923544-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-924538/923544-24/qcarchive-worker-openff-psi4-local/lib/python3.8/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did no
--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2022.03.3

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-21 10:10 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 19 10 0 25

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 302919 52 2282

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 21

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372781', '104372798', '104372799', '104372802', '104372804', '104372810',
'104373583', '104373584', '104373586', '104373587', '104373598', '104373601',
'104373602', '104373603', '104373963', '104373966', '104373979', '104373984',
'104373989', '104373990', '104374010'}
-------------------------------------
-------------------------------------
count : 17

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104374011', '113902153', '113902420', '113902527', '113903054', '113903072',
'113903137', '113903196', '113903310', '113903315', '113903343', '113903428',
'113903541', '113903768', '113903769', '113903770', '113903776'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'106846835', '107421442', '109324800', '110818788', '113901776', '113903250',
'113903521', '113903534'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067', '104373183'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373179', '104373189'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.95



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-21 12:28 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 19 3 0 32

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 303060 13 2180

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'113903763', '113903788', '113903789', '113903811', '113903828', '113903829',
'113903848'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'113903723', '106846835', '110818788'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373179', '104373189'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373183'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.03.5

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-22 10:19 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 19 13 0 22

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 304808 71 694

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 26

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372781', '104372798', '104372799', '104372802', '104372804', '104372810',
'104373583', '104373586', '104373587', '104373598', '104373601', '104373602',
'104373603', '104373604', '104373963', '104373966', '104373979', '104373982',
'104373983', '104373984', '104373985', '104373989', '104373990', '104374006',
'104374010', '104374013'}
-------------------------------------
-------------------------------------
count : 26

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104373584', '104374011', '113903860', '113903874', '113903918', '113903999',
'113904014', '113904105', '113904186', '113904293', '113904294', '113904318',
'113904383', '113904385', '113904412', '113904413', '113904438', '113904469',
'113904484', '113904530', '113904561', '113904592', '113904629', '113904637',
'113909215', '113909244'}
-------------------------------------
-------------------------------------
count : 9

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'106846835', '107421442', '109324800', '110818788', '113901776', '113904180',
'113908266', '113909216', '113909282'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'113903819', '113907010', '113903979', '113909207'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067', '104373183'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373189', '104373179'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.92



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-22 12:32 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 19 9 0 26

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 305204 15 1082

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'113990800', '113990909', '113904385', '113904294', '113904530'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'110818788', '107421442', '106846835', '109324800'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373183', '104373067'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373189', '104373179'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.93



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.03.5

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-23 12:47 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 20 15 0 19

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 307713 52 136

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 26

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372781', '104372798', '104372799', '104372802', '104372804', '104372810',
'104373583', '104373584', '104373586', '104373587', '104373598', '104373601',
'104373602', '104373603', '104373604', '104373963', '104373966', '104373979',
'104373982', '104373983', '104373985', '104373989', '104373990', '104374006',
'104374010', '104374011'}
-------------------------------------
-------------------------------------
count : 12

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104373984', '104374013', '113904530', '114005569', '114005743', '114005766',
'114006013', '114007116', '114010376', '114010465', '114049994', '114050388'}
-------------------------------------
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'106846835', '107421442', '109324800', '110818788', '114005967', '114010329',
'114010359', '114031081'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067', '104373183'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373189', '104373179'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.56



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.03.5

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-24 13:08 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 20 13 0 21

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 309750 66 329

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 32

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104373989', '104373990', '114058249', '114059483', '114059676', '114059747',
'114062095', '114063382', '114063475', '114063526', '114063554', '114063592',
'114063659', '114063672', '114063923', '114063935', '114064050', '114064126',
'114064131', '114064186', '114064225', '114064227', '114064230', '114064231',
'114064245', '114064290', '114064291', '114064304', '114064360', '114064465',
'114064491', '114065446'}
-------------------------------------
-------------------------------------
count : 19

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372802', '104372804', '104372810', '104373583', '104373584',
'104373586', '104373587', '104373598', '104373601', '104373602', '104373603',
'104373604', '104373979', '104373982', '104373983', '104373985', '104374006',
'104374013'}
-------------------------------------
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'106846835', '107421442', '109324800', '110818788', '114010359', '114063633',
'114064011'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'114064185', '114064188'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067', '104373183'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373179', '104373189'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.71



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.03.5

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-25 12:34 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 20 13 0 21

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 310894 54 145

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 21

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372799', '104372802', '104372804', '104372810', '104373583',
'104373584', '104373586', '104373587', '104373598', '104373601', '104373602',
'104373604', '104373983', '104373984', '104373985', '104373989', '104373990',
'104374010', '104374011', '104374013'}
-------------------------------------
-------------------------------------
count : 19

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104373603', '104373979', '104374006', '114063592', '114064093', '114064190',
'114064419', '114064531', '114064532', '114064613', '114064630', '114108348',
'114108458', '114110250', '114110270', '114110276', '114110289', '114110355',
'114110710'}
-------------------------------------
-------------------------------------
count : 7

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'106846835', '107421442', '109324800', '110818788', '114110251', '114110260',
'114110388'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067', '104373183'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373189', '104373179'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 177.67



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'114064591'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-25 18:32 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 21 11 0 22

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311047 20 170

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 6

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'106846835', '109324800', '114110388', '107421442', '114131629', '110818788'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104373989', '114131647', '104373979', '114131674', '114130556'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104373583', '104373982', '104372798'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373183', '104373067'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373179', '104373189'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.46



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-26 12:32 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 21 8 0 25

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311102 33 150

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 21

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372799', '104372804', '104372810', '104373584', '104373586',
'104373587', '104373598', '104373601', '104373603', '104373604', '104373966',
'104373979', '104373982', '104373984', '104373985', '104373990', '104374006',
'104374010', '104374011', '104374013'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'114110388', '107421442', '110818788', '109324800'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104373983', '104373583'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373183', '104373067'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373179', '104373189'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 176.22



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-27 12:28 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311229 29 151

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372799', '104372810', '104373583', '104373584', '104373586',
'104373587', '104373598', '104373602', '104373603', '104373604', '104373966',
'104373984', '104373989', '104374013'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'106846835', '107421442', '114110388', '110818788', '109324800'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380726/1377951-8/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380726/1377951-8/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380726/1377951-8/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104374010', '104374006'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373183', '104373067'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373179', '104373189'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104373982'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.49



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-28 12:26 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311229 29 151

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 11

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372804', '104373583', '104373601', '104373603', '104373604',
'104373979', '104373983', '104373985', '104373989', '104373990'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'109324800', '106846835', '107421442'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380773/1377951-14/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380773/1377951-14/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380773/1377951-14/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/tmp/slurm-ddotson-1380773/1377951-14/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/tmp/slurm-ddotson-1380773/1377951-14/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/tmp/slurm-ddotson-1380773/1377951-14/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/tmp/slurm-ddotson-1380773/1377951-14/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/tmp/slurm-ddotson-1380773/1377951-14/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/tmp/slurm-ddotson-1380773/1377951-14/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'114110388', '110818788'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104373584', '104373586'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104373598', '104372810'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104372799', '104373587'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067', '104373183'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373189', '104373179'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380726/1377951-8/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380726/1377951-8/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380726/1377951-8/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104374011'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.89



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-29 12:27 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311229 29 151

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372799', '104372804', '104372810', '104373583', '104373584',
'104373586', '104373587', '104373598', '104373966', '104373979', '104373989',
'104374006', '104374010', '104374013'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380857/1377951-31/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380857/1377951-31/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380857/1377951-31/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104373601', '104373604', '104373603'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380628/1377951-1/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380628/1377951-1/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380628/1377951-1/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/tmp/slurm-ddotson-1380628/1377951-1/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/tmp/slurm-ddotson-1380628/1377951-1/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/tmp/slurm-ddotson-1380628/1377951-1/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/tmp/slurm-ddotson-1380628/1377951-1/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/tmp/slurm-ddotson-1380628/1377951-1/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/tmp/slurm-ddotson-1380628/1377951-1/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'106846835', '107421442', '109324800'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380637/1377951-3/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380637/1377951-3/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380637/1377951-3/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/tmp/slurm-ddotson-1380637/1377951-3/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/tmp/slurm-ddotson-1380637/1377951-3/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/tmp/slurm-ddotson-1380637/1377951-3/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/tmp/slurm-ddotson-1380637/1377951-3/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/tmp/slurm-ddotson-1380637/1377951-3/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/tmp/slurm-ddotson-1380637/1377951-3/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'110818788', '114110388'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373189', '104373179'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373183'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.72



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-30 12:28 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311229 32 148

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372799', '104372804', '104372810', '104373583', '104373584', '104373966',
'104373979', '104373983', '104373985', '104373989', '104373990', '104374006',
'104374011', '104374013'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'109324800', '110818788', '107421442', '106846835', '114110388'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104373598', '104373586', '104373587'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380855/1377951-29/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380855/1377951-29/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380855/1377951-29/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104373601', '104373603'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067', '104373183'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373189', '104373179'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380855/1377951-29/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380855/1377951-29/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380855/1377951-29/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-1380855/1377951-29/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/tmp/slurm-ddotson-1380855/1377951-29/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/tmp/slurm-ddotson-1380855/1377951-29/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104373604'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104372798'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.96



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-10-31 12:34 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311229 29 151

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372804', '104372810', '104373583', '104373584', '104373586',
'104373587', '104373598', '104373966', '104373979', '104373983', '104373985',
'104373990', '104374006', '104374010', '104374011'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'110818788', '109324800', '106846835', '114110388', '107421442'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067', '104373183'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373189', '104373179'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380629/1377951-2/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104373989'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104372799'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 175.43



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-01 12:30 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311229 28 152

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104373583', '104373584', '104373586', '104373587', '104373598',
'104373966', '104373983', '104373985', '104373989', '104374006', '104374010',
'104374011', '104374013'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'106846835', '107421442', '110818788', '109324800', '114110388'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380855/1377951-29/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380855/1377951-29/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380855/1377951-29/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372810', '104372799', '104372804'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 175.61



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/tmp/slurm-ddotson-1380854/1377951-28/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373179'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373183'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373189'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-02 12:34 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311229 29 151

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372799', '104372810', '104373583', '104373584', '104373586',
'104373587', '104373598', '104373966', '104373979', '104373983', '104373989',
'104373990', '104374006', '104374010', '104374011'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'107421442', '114110388', '110818788', '109324800', '106846835'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104373985', '104372804'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067', '104373183'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373179', '104373189'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 177.72



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-03 12:35 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311229 27 153

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372799', '104372804', '104372810', '104373583', '104373584',
'104373586', '104373587', '104373598', '104373966', '104373979', '104373983',
'104373985', '104373989', '104373990', '104374013'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'106846835', '109324800', '107421442'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/tmp/slurm-ddotson-1380734/1377951-11/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'110818788', '114110388'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373183', '104373067'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373189', '104373179'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.72



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-04 12:30 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311229 30 150

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 15

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372799', '104372804', '104373583', '104373584', '104373586',
'104373598', '104373966', '104373983', '104373985', '104373990', '104374006',
'104374010', '104374011', '104374013'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'114110388', '107421442', '106846835', '109324800', '110818788'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104372810', '104373989', '104373979', '104373587'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380772/1377951-13/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380772/1377951-13/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380772/1377951-13/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-1380772/1377951-13/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/tmp/slurm-ddotson-1380772/1377951-13/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373183', '104373067'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380772/1377951-13/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380772/1377951-13/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380772/1377951-13/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/tmp/slurm-ddotson-1380772/1377951-13/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/tmp/slurm-ddotson-1380772/1377951-13/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373179'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 176.81



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373189'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-06 12:30 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311229 30 150

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 16

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372799', '104372804', '104372810', '104373584', '104373586',
'104373598', '104373966', '104373983', '104373985', '104373989', '104373990',
'104374006', '104374010', '104374011', '104374013'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'109324800', '114110388', '107421442', '110818788', '106846835'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067', '104373183'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373179', '104373189'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380831/1377951-17/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380831/1377951-17/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380831/1377951-17/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104373583'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380830/1377951-16/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380830/1377951-16/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380830/1377951-16/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104373587'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104373979'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 175.15



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-07 12:31 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311229 27 153

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 6

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104374013', '104373985', '104374011', '104372810', '104373979', '104373990'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'106846835', '109324800', '110818788', '114110388', '107421442'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380857/1377951-31/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380857/1377951-31/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380857/1377951-31/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104373583', '104373586', '104373584'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380856/1377951-30/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380856/1377951-30/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380856/1377951-30/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104374006', '104373598', '104373587'}
-------------------------------------
-------------------------------------
count : 3

geomeTRIC run_json error:
Traceback (most recent call last):
File "/tmp/slurm-ddotson-1380846/1377951-25/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/tmp/slurm-ddotson-1380846/1377951-25/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/tmp/slurm-ddotson-1380846/1377951-25/qcarchive-worker-openff-psi4-local/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372799', '104372804'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373183', '104373067'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373189', '104373179'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.94



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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-psi4-2022-10-20/lib/python3.9/site-packages/qcengine/util.py", line 114, in compute_wrapper
yield metadata
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/qcengine/compute.py", line 105, in compute
output_data = executor.compute(input_data, config)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/qcengine/programs/psi4.py", line 121, in compute
pversion = parse_version(self.get_version())
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/qcengine/programs/psi4.py", line 90, in get_version
exc["proc"].wait(timeout=30)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/subprocess.py", line 1189, in wait
return self._wait(timeout=timeout)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/subprocess.py", line 1909, in _wait
raise TimeoutExpired(self.args, timeout)
subprocess.TimeoutExpired: Command '['/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/bin/psi4', '--version']' timed out after 30 seconds



ids :
{'104373966'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-08 12:32 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311229 29 151

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 14

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372798', '104372799', '104372804', '104372810', '104373583', '104373586',
'104373598', '104373966', '104373983', '104373985', '104374006', '104374010',
'104374011', '104374013'}
-------------------------------------
-------------------------------------
count : 5

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'107421442', '106846835', '110818788', '109324800', '114110388'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104373989', '104373584', '104373587', '104373990'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067', '104373183'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373179', '104373189'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 179.88



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-09 12:31 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 9 0 23

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311685 27 2089

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 13

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104372756', '104372759', '104372761', '104372762', '104372778', '104372799',
'104372804', '104372810', '114258125', '114259875', '114259927', '114260078',
'114260165'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372754', '104373985', '104373979', '104372798'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 698, in optimizeGeometry
self.evaluateStep()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 678, in evaluateStep
self.UpdateHessian()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 685, in UpdateHessian
self.H = update_hessian(self.IC, self.H, [self.X, self.Xprev], [self.gradx, self.Gxprev], self.params, trust_limit=False, max_updates=1)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/step.py", line 379, in update_hessian
Eig = sorted_eigh(H, asc=True)[0]
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/rotate.py", line 227, in sorted_eigh
L, Q = np.linalg.eigh(mat)
File "<__array_function__ internals>", line 180, in eigh
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 1465, in eigh
w, vt = gufunc(a, signature=signature, extobj=extobj)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/numpy/linalg/linalg.py", line 95, in _raise_linalgerror_eigenvalues_nonconvergence
raise LinAlgError("Eigenvalues did not converge")
numpy.linalg.LinAlgError: Eigenvalues did not converge


ids :
{'114258127', '110818788', '114110388', '109324800'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 180.00



ids :
{'104373067', '104373183'}
-------------------------------------
-------------------------------------
count : 2

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 24-25-37 179.99



ids :
{'104373179', '104373189'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 17-18-19 177.22



ids :
{'104372814'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 692, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 278, in calcEnergyForce
self.checkStructure()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 730, in checkStructure
raise LinearTorsionError("A constrained torsion has three consecutive atoms\n"
geometric.errors.LinearTorsionError: A constrained torsion has three consecutive atoms
forming a nearly linear angle, making the torsion angle poorly defined.
> Atoms Angle
> 8-9-17 180.00



ids :
{'104373499'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-10 12:57 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 1 0 31

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311691 12 2098

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 8

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372754', '104372756', '104372758', '104372759', '104372761', '104372779',
'104372780', '104372795'}
-------------------------------------
-------------------------------------
count : 4

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104372762', '104372778', '104372790', '104372760'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-11 12:31 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 1 0 31

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311691 2 2108

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 705, in optimizeGeometry
raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.")
geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge.


ids :
{'104372797'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/run_json.py", line 269, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, dirname, params, print_info = (ic==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 779, in Optimize
return optimizer.optimizeGeometry()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 697, in optimizeGeometry
self.calcEnergyForce()
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/optimize.py", line 283, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1470, in calc
return self.calc_new(coords, dirname)
File "/home/dotson/.miniconda3/envs/qcarchive-worker-openff-psi4-2022-10-20/lib/python3.9/site-packages/geometric/engine.py", line 1461, 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, possibly segfaulted


ids :
{'104372798'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-12 12:25 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 0 0 32

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311691 0 2110

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-13 12:23 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 0 0 32

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311691 0 2110

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-14 12:29 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 0 0 32

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311691 0 2110

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.1
rdkit 2022.09.1

@openff-dangerbot
Copy link

Lifecycle - Error Cycling Report
Dataset Name OpenFF Protein Capped 3-mer Backbones v1.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-11-21 19:33 UTC

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

TorsionDriveRecord current status

specification COMPLETE ERROR INCOMPLETE RUNNING
default 22 0 0 32

OptimizationRecord current status

specification COMPLETE ERROR INCOMPLETE
default 311691 0 2110

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.3
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.5

@pavankum pavankum moved this from Error Cycling to Requires Scientific Review in Dataset Tracking Nov 22, 2022
@pavankum pavankum removed the tracking label Nov 22, 2022
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@pavankum pavankum pavankum approved these changes

@dotsdl dotsdl Awaiting requested review from dotsdl

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@chapincavender @openff-dangerbot @j-wags @pavankum