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lilyminium / psiresp

RESP with inter- and intra-molecular constraints in Psi4.
https://psiresp.readthedocs.io/
GNU Lesser General Public License v3.0
29 stars 8 forks source link

Server calculation and python exit #99

Open Mino01 opened 2 years ago

Mino01 commented 2 years ago

Expected behavior The code should exit properly upon usage.

Actual behavior The code runs smoothly but the process is killed "forrtl: error (78): process killed (SIGTERM)" after finishing server calculation. The code doesn't exit python. 

FractalServer(name='QCFractal Snowflake Instance' uri='http://localhost:56137/')
FractalClient(server_name='QCFractal Snowflake Instance', address='http://localhost:56137/', username='None')
generate-conformers: 100%|███████████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 67.92it/s]
geometry-optimization: 100%|███████████████████████████████████████████████████████████| 1/1 [42:23<00:00, 2543.76s/it]
generating-orientations: 100%|███████████████████████████████████████████████████████████| 1/1 [00:00<00:00, 70.84it/s]
computing-psi4-wavefunction: 100%|███████████████████████████████████████████████████████| 1/1 [00:40<00:00, 40.07s/it]
compute-esp: 100%|███████████████████████████████████████████████████████████████████████| 1/1 [00:00<00:00,  1.78it/s]
forrtl: error (78): process killed (SIGTERM)
Image              PC                Routine            Line        Source             
libgdma.so         00007F90CE2C810F  for__signal_handl     Unknown  Unknown
libpthread-2.28.s  00007F91029B9C20  Unknown               Unknown  Unknown
python             0000561ACFD0750B  _PyObject_GetMeth     Unknown  Unknown
python             0000561ACFCF4F63  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFD06303  Unknown               Unknown  Unknown
python3.9          0000561ACFDAEED4  Unknown               Unknown  Unknown
python             0000561ACFCF4DB3  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFD06303  Unknown               Unknown  Unknown
python             0000561ACFCF9636  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFCF3A17  Unknown               Unknown  Unknown
python3.9          0000561ACFD15328  Unknown               Unknown  Unknown
python             0000561ACFCF5BCB  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFD06303  Unknown               Unknown  Unknown
python             0000561ACFCF5063  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFD06303  Unknown               Unknown  Unknown
python             0000561ACFCFD661  _PyObject_FastCal     Unknown  Unknown
python3.9          0000561ACFD11ED8  Unknown               Unknown  Unknown
python             0000561ACFCFDFBE  _PyObject_MakeTpC     Unknown  Unknown
python             0000561ACFCF94AE  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFD06303  Unknown               Unknown  Unknown
python             0000561ACFCF9636  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFD06303  Unknown               Unknown  Unknown
python             0000561ACFCF5063  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFD06303  Unknown               Unknown  Unknown
python             0000561ACFCF9636  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFD06303  Unknown               Unknown  Unknown
python             0000561ACFCF5063  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFCF3A17  Unknown               Unknown  Unknown
python             0000561ACFD05FF9  _PyFunction_Vecto     Unknown  Unknown
python             0000561ACFCFD745  _PyObject_FastCal     Unknown  Unknown
python3.9          0000561ACFD11ED8  Unknown               Unknown  Unknown
python             0000561ACFCFDFBE  _PyObject_MakeTpC     Unknown  Unknown
python             0000561ACFCFA07F  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFCF3A17  Unknown               Unknown  Unknown
python3.9          0000561ACFD15328  Unknown               Unknown  Unknown
python             0000561ACFCF5BCB  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFD06303  Unknown               Unknown  Unknown
python             0000561ACFCF5063  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFCF3A17  Unknown               Unknown  Unknown
python3.9          0000561ACFD15328  Unknown               Unknown  Unknown
python             0000561ACFCF5BCB  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFCF3A17  Unknown               Unknown  Unknown
python3.9          0000561ACFD15328  Unknown               Unknown  Unknown
python             0000561ACFCF5BCB  _PyEval_EvalFrame     Unknown  Unknown
python3.9          0000561ACFCF3A17  Unknown               Unknown  Unknown
python             0000561ACFCF36D7  _PyEval_EvalCodeW     Unknown  Unknown
python             0000561ACFCF3689  PyEval_EvalCodeEx     Unknown  Unknown
python             0000561ACFDAEE3B  PyEval_EvalCode       Unknown  Unknown
python3.9          0000561ACFDDD4A9  Unknown               Unknown  Unknown
python3.9          0000561ACFDD9694  Unknown               Unknown  Unknown
python3.9          0000561ACFC5E6D2  Unknown               Unknown  Unknown
python             0000561ACFDD31F2  PyRun_SimpleFileE     Unknown  Unknown
python             0000561ACFDD0533  Py_RunMain            Unknown  Unknown
python             0000561ACFDA2B79  Py_BytesMain          Unknown  Unknown
libc-2.28.so       00007F9101C73493  __libc_start_main     Unknown  Unknown
python3.9          0000561ACFDA2A81  Unknown               Unknown  Unknown
lilyminium commented 1 year ago

Thank you for raising this (and all the other issues) and I'm very sorry for not seeing it earlier. I'll look into making this exit properly.