Is there any wrong with the calculation about SAPT?Thank you for your help!

OMP: Warning #181: OMP_STACKSIZE: ignored because KMP_STACKSIZE has been defined
OMP: Warning #230: OMP_NUM_THREADS: Invalid symbols found. Check the value “N”.
PSIO_ERROR: unit = 193, errval = 12
PSIO_ERROR: 12 (error writing to file)
Traceback (most recent call last):
File “/root/psi4conda/bin/psi4”, line 287, in
File “”, line 121, in
File “/root/psi4conda/lib//python3.6/site-packages/psi4/driver/”, line 556, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/root/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/”, line 3404, in run_sapt
e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)

Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/libpsio/ on line: 128
The most recent 5 function calls were:

psi::PSIO::rw(unsigned long, char*, psi::psio_address, unsigned long, int)

Printing out the relevant lines from the Psithon --> Python processed input file:
core.set_global_option(“SCF_TYPE”, “DF”)
core.set_global_option(“FREEZE_CORE”, “True”)
core.set_global_option(“BASIS”, “jun-cc-pVDZ”)
–> energy(‘sapt0’)

Is there any problems? Thank you for your help!!!


Which psi4 version would that be?
How do you call psi4? (because why is OMP_NUM_THREADS=N and not a number)
Is this a particularly large calculations and has a custom scratch dir been specified?

Please upload your input file, it will be helpful. No core of server has been identified.