The calculation of SAPT0 fail

1

Dear PSI4 community,
I use SAPT0 method to calculate the interaction energy.
Although I give 20 GB memory to calculate it (my system is large, about 200 atoms), some error still occur. Please see the following error. Do you also meet these error? Can I correct them?

Thank you!

/var/log/slurm/spool/slurmd/job233825/slurm_script: line 12: cd: pwd: No such file or directory
PSIO_ERROR: unit = 97, errval = 12
PSIO_ERROR: 12 (error writing to file)
terminate called after throwing an instance of ‘psi::PsiException’
what():
Fatal Error: PSIO Error
Error occurred in file: /scratch/cdsgroup/conda-builds/work/src/lib/libpsio/error.cc on line: 123
The most recent 5 function calls were:

psi::PsiException::PsiException(std::string, char const*, int)
psi::psio_error(unsigned int, unsigned int)
psi::PSIO::rw(unsigned int, char*, psi::psio_address, unsigned long, int)
psi::AIOHandler::call_aio()

/var/log/slurm/spool/slurmd/job233689/slurm_script: line 19: 47434 Aborted (core dumped) psi4 DTG.inp DTG.out -n 16
PSIO_ERROR: unit = 97, errval = 12
PSIO_ERROR: 12 (error writing to file)
terminate called after throwing an instance of ‘psi::PsiException’
what():
Fatal Error: PSIO Error
Error occurred in file: /scratch/cdsgroup/conda-builds/work/src/lib/libpsio/error.cc on line: 123
The most recent 5 function calls were:

psi::PsiException::PsiException(std::string, char const*, int)
psi::psio_error(unsigned int, unsigned int)
psi::PSIO::rw(unsigned int, char*, psi::psio_address, unsigned long, int)
psi::AIOHandler::call_aio()

/var/log/slurm/spool/slurmd/job233663/slurm_script: line 19: 22122 Aborted (core dumped) psi4 DTC.inp DTC.out -n 16
PSIO_ERROR: unit = 197, errval = 12
PSIO_ERROR: 12 (error writing to file)
Traceback (most recent call last):
File “”, line 178, in
File “/home/chenx0a/anaconda/share/psi/python/driver.py”, line 627, in energy
procedures[‘energy’][lowername](lowername, **kwargs)
File “/home/chenx0a/anaconda/share/psi/python/proc.py”, line 3076, in run_sapt
e_sapt = psi4.sapt()
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/cdsgroup/conda-builds/work/src/lib/libpsio/error.cc on line: 123
The most recent 5 function calls were:

psi::PsiException::PsiException(std::string, char const*, int)
psi::psio_error(unsigned int, unsigned int)
psi::PSIO::rw(unsigned int, char*, psi::psio_address, unsigned long, int)
psi::sapt::SAPT::zero_disk(int, char const*, int, int)
psi::sapt::SAPT0::df_integrals_aio()

2

Hello,

the first line of your error message reads:

and the error you have is related to the scratch files, meaning Psi4 was unable to write into file 97, which is used during DF-SCF. My guess would be that your slurm_script fails to find an appropriate scratch directory, and then Psi4 cannot write its files. You should probably look into the script you use to submit your job to the queuing system.