Many of my psi4 jobs ended with following error:
Command ‘[’/home/mmithun/miniconda3/bin/psi4’, ‘–version’]’ timed out after 30 seconds
I’m not really sure what this error means? Can it be connected with running the jobs in resource constrained environment (i.e. I have machine with 36 cpus and 192GB memory and I run 3 psi4 jobs in parallel each using 12 processors and 8GB of memory )
I attach also whole error trace at the end of output file and the file itself
psi.txt (5.9 KB)
Traceback (most recent call last):
File “/home/mmithun/miniconda3/bin/psi4”, line 338, in
exec(content)
File “”, line 58, in
File “/home/mmithun/miniconda3/lib//python3.10/site-packages/psi4/driver/driver.py”, line 1245, in optimize
G, wfn = gradient(lowername, return_wfn=True, molecule=molecule, **kwargs)
File “/home/mmithun/miniconda3/lib//python3.10/site-packages/psi4/driver/driver.py”, line 613, in gradient
plan.compute()
File “/home/mmithun/miniconda3/lib//python3.10/site-packages/psi4/driver/driver_nbody.py”, line 1018, in compute
t.compute(client=client)
File “/home/mmithun/miniconda3/lib//python3.10/site-packages/psi4/driver/task_base.py”, line 199, in compute
self.result = qcng.compute(
File “/home/mmithun/miniconda3/lib//python3.10/site-packages/qcengine/compute.py”, line 105, in compute
output_data = executor.compute(input_data, config)
File “/home/mmithun/miniconda3/lib//python3.10/site-packages/qcengine/programs/psi4.py”, line 121, in compute
pversion = parse_version(self.get_version())
File “/home/mmithun/miniconda3/lib//python3.10/site-packages/qcengine/programs/psi4.py”, line 90, in get_version
exc[“proc”].wait(timeout=30)
File “/home/mmithun/miniconda3/lib/python3.10/subprocess.py”, line 1209, in wait
return self._wait(timeout=timeout)
File “/home/mmithun/miniconda3/lib/python3.10/subprocess.py”, line 1935, in _wait
raise TimeoutExpired(self.args, timeout)
subprocess.TimeoutExpired: Command ‘[’/home/mmithun/miniconda3/bin/psi4’, ‘–version’]’ timed out after 30 seconds
Printing out the relevant lines from the Psithon → Python processed input file:
core.set_global_option(“GEOM_MAXITER”, 500)
core.set_global_option(“G_CONVERGENCE”, “QCHEM”)
core.set_global_option(“PRINT_TRAJECTORY_XYZ_FILE”, “true”)
core.set_global_option(“OPT_COORDINATES”, “cartesian”)
core.set_global_option(“STEP_TYPE”, “nr”)
→ optimize(‘b3lyp-d3’, bsse_type=‘cp’)
!----------------------------------------------------------------------------------!
! !
! Command ‘[’/home/mmithun/miniconda3/bin/psi4’, ‘–version’]’ timed out after 30 !
! seconds !
! !
!----------------------------------------------------------------------------------!
Psi4 stopped on: Monday, 04 September 2023 05:30PM
Psi4 wall time for execution: 0:00:47.23
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at GitHub - psi4/psi4: Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python.