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Command '['/usr/local/bin/psi4', '--version']' timed out after 30 seconds #2803

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yurivict opened this issue Nov 26, 2022 · 0 comments
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@yurivict
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This command fails:

$ cd samples/cc24 && psi4 test.in 
Traceback (most recent call last):
  File "/usr/local/bin/psi4", line 338, in <module>
    exec(content)
  File "<string>", line 31, in <module>
  File "/usr/local/lib/psi4/driver/driver.py", line 613, in gradient
    plan.compute()
  File "/usr/local/lib/psi4/driver/driver_findif.py", line 1306, in compute
    t.compute(client=client)
  File "/usr/local/lib/psi4/driver/task_base.py", line 166, in compute
    self.result = qcng.compute(
  File "/usr/local/lib/python3.9/site-packages/qcengine/compute.py", line 105, in compute
    output_data = executor.compute(input_data, config)
  File "/usr/local/lib/python3.9/site-packages/qcengine/programs/psi4.py", line 121, in compute
    pversion = parse_version(self.get_version())
  File "/usr/local/lib/python3.9/site-packages/qcengine/programs/psi4.py", line 90, in get_version
    exc["proc"].wait(timeout=30)
  File "/usr/local/lib/python3.9/subprocess.py", line 1189, in wait
    return self._wait(timeout=timeout)
  File "/usr/local/lib/python3.9/subprocess.py", line 1909, in _wait
    raise TimeoutExpired(self.args, timeout)

subprocess.TimeoutExpired: Command '['/usr/local/bin/psi4', '--version']' timed out after 30 seconds

Printing out the relevant lines from the Psithon --> Python processed input file:
    core.IO.set_default_namespace("h2o")
    core.set_global_option("REFERENCE", "uhf")
    core.set_global_option("BASIS", "DZ")
    core.set_global_option("ROOTS_PER_IRREP", [0, 0, 1, 0])
    analytic_grad = gradient('eom-ccsd')
--> findif_grad = gradient('eom-ccsd', dertype=0)
    compare_matrices(analytic_grad, findif_grad, 5, "UHF-EOM-CCSD finite-diff. (3-pt.) vs. analytic gradient to 10^-5")
    core.set_local_option("FINDIF", "POINTS", 5)
    findif_grad = gradient('eom-ccsd', dertype=0)
    compare_matrices(analytic_grad, findif_grad, 6, "UHF-EOM-CCSD finite-diff. (5-pt.) vs. analytic gradient to 10^-7")


!----------------------------------------------------------------------------!
!                                                                            !
!  Command '['/usr/local/bin/psi4', '--version']' timed out after 30 seconds !
!                                                                            !
!----------------------------------------------------------------------------!

However, this command returns almost immediately:

$ time /usr/local/bin/psi4 --version
1.6.1.20221122

real	0m4.190s
user	0m2.994s
sys	0m0.225s
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