Hello!
I’ve installed psi4 binary on a cluster with the command: conda create -n p4env psi4 -c psi4
It appeared to have worked fine but when I try to run a job it always ends with segmentation fault:
/var/tmp/slurmd.spool/job1627612/slurm_script: line 42: 10685 Segmentation fault psi4 -i psi4.in -o psi4.out &>psi4.log
When running on a desktop the calculation runs normally.
my input file psi4.in is as follows:
import psi4
set_num_threads(64)
set_memory('128000 MB')
set { scf_mem_safety_factor 0.7 }
set { reference rks }
basis = ''
basis += 'assign H 6-311++G**\n'
basis += 'assign C 6-311++G**\n'
basis += 'assign O 6-311++G**\n'
psi4.basis_helper(basis, name='custom')
molecule MOL {
-1 1
noreorient
nocom
symmetry c1
C 26.165710 -36.696987 -26.609535
C 27.428484 -36.084805 -26.573191
O 28.355934 -36.492313 -25.650085
C 27.734941 -35.056667 -27.488134
O 28.967680 -34.466103 -27.468262
C 26.772093 -34.638523 -28.419567
C 25.505253 -35.244923 -28.443604
C 25.196342 -36.279106 -27.540064
C 23.824694 -36.947140 -27.569092
C 22.873039 -36.422535 -26.458328
C 23.175840 -37.051537 -25.069843
O 24.045397 -36.504314 -24.411991
O 22.431618 -37.917103 -24.639688
O 21.477036 -36.571507 -26.868505
C 20.912132 -37.778606 -27.182039
O 21.518299 -38.801369 -27.459547
C 19.395725 -37.628117 -27.306168
C 18.683258 -38.930668 -27.742458
C 17.178164 -38.738014 -27.882532
C 16.645807 -38.163570 -29.052082
C 15.258584 -37.987232 -29.189877
O 14.751235 -37.429531 -30.335291
C 14.394855 -38.387581 -28.149080
O 13.044326 -38.224342 -28.277393
C 14.923571 -38.955395 -26.979425
C 16.310966 -39.129848 -26.845743
H 25.932665 -37.494396 -25.908901
H 27.007076 -33.842934 -29.120117
H 24.763601 -34.911133 -29.163589
H 23.356653 -36.787712 -28.548212
H 23.950626 -38.030964 -27.457405
H 23.067690 -35.350475 -26.336512
H 17.311459 -37.855583 -29.853333
H 14.258064 -39.260048 -26.176981
H 16.711885 -39.568733 -25.935806
H 29.446209 -34.892387 -26.731764
H 27.887402 -37.046555 -24.998480
H 15.491869 -37.190002 -30.919352
H 12.904418 -37.812252 -29.150951
H 19.103634 -39.271408 -28.697565
H 18.898714 -39.720985 -27.011234
H 19.188303 -36.824551 -28.023443
H 19.008739 -37.298046 -26.333832
}
energy, wfn = energy('wB97X-D', return_wfn=True)
oeprop(wfn, 'DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES')
oeprop(wfn, 'GRID_ESP')
with open('psi4out.xyz', 'w') as f:
f.write('43 ' )
f.write('%.12f\n' % energy)
f.write(MOL.save_string_xyz())
Thank you for any help