When I tried running this computation in serial, I got an error
kill: sending signal to 26528 failed: No such process and
File "/opt/vulcan/opt/vulcan/linux-x86_64/intel-16.0.1/psi4-master-avducsgnonqrcpftiesq432gagal6y7r/lib/psi4/driver/driver.py", line 492, in energy
wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
File "/opt/vulcan/opt/vulcan/linux-x86_64/intel-16.0.1/psi4-master-avducsgnonqrcpftiesq432gagal6y7r/lib/psi4/driver/procrouting/proc.py", line 3450, in run_sapt
e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)
Fatal Error: Not enough memory
Error occurred in file: /home/vulcan/vadmin/programs/psi4/psi4/src/psi4/libsapt_solver/sapt2.cc on line: 217
You would think that since the job request 64566.6 MB, 100 GB would be plenty!
You will need more memory to even attempt this computation. I’ll file a bug report about how off the memory request is.