I am attempting to run SAPT0 calculations on dimer complexes with around 100 atoms each. However, PSI4 SAPT0 calculations freeze and get terminated with the following error messages - I assigned 48GB and then 96 GB of memory, however, the error persists. I wonder if anyone has suggestions on how to overcome this error?

PSIO_ERROR: unit = 97, errval = 12
terminate called after throwing an instance of 'psi::PsiException'
Fatal Error: WRITE failed. Only some of the bytes were written!
Error writing a full page, unit 97.
PSIO_ERROR: 12 (error writing to file)

Error occurred in file: /home/conda/feedstock_root/build_artifacts/psi4_1683815705191/work/psi4/src/psi4/libpsio/error.cc on line: 134
The most recent 5 function calls were:

psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, char const*, int)
psi::PSIO::rw(unsigned long, char*, psi::psio_address, unsigned long, int)

The input file without coordinates looks like this

# sapt calculation, SAPT0

# setting available memory to 48 GB
memory 96 GB

molecule mol {
  0 1
0 1
units angstrom
set {
basis jun-cc-pVDZ
scf_type DF
freeze_core True
  • 2
    $\begingroup$ I informed the Psi4 developers about this issue. Their first suspicion was that you rank out of scratch space, which is what you had also found out by yourself. $\endgroup$ Jun 23, 2023 at 10:33
  • $\begingroup$ Thank you @SusiLehtola $\endgroup$
    – bhopshang
    Jun 23, 2023 at 12:12
  • $\begingroup$ Please edit your answer to make it more detailed / acceptable for use by future users. $\endgroup$ Jul 20, 2023 at 16:31

1 Answer 1


I suspect it turned out to be an issue with scratch space. I moved the scratch location to a local compute node instead of a networked filesystem scratch space. The variable to be set up is $PSI_SCRATCH.


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