Hi,
I am trying to run mp2 energy calculation with charge nearby and encountered this error message. Most of my calculation worked fine but some larger molecule failed and gave me this error. Slightly smaller molecule with or without charge worked fine on the same computer. Is there a way around this problem? I run this at Expanse SPC. (I followed a normal installation. Am I suppose to do something special to set up or install the PSI4?). Here is the error message I have.
Thank you very much.
RuntimeError:
Fatal Error: PSIO_ERROR: 12 (error writing to file)
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1652994828216/work/psi4/src/psi4/libpsio/error.cc o$
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:
external_potentials[:,[1,2,3]] /= psi4.constants.bohr2angstroms
core.set_global_option(“MAXITER”, 500)
core.set_global_option(“BASIS”, “aug-cc-pVTZ”)
core.set_memory_bytes(256000000000)
→ energy(‘mp2’, external_potentials=external_potentials)
!----------------------------------------------------------------------------------!
! !
! Fatal Error: PSIO_ERROR: 12 (error writing to file) !
! Error occurred in file: /scratch/psilocaluser/conda- !
! builds/psi4-multiout_1652994828216/work/psi4/src/psi4/libpsio/error.cc on !
! line: 133 !
! The most recent 5 function calls were: !
! psi::PSIO::rw(unsigned long, char*, psi::psio_address, unsigned long, int) !
! !
!----------------------------------------------------------------------------------!
Psi4 stopped on: Saturday, 11 June 2022 04:05PM
Psi4 wall time for execution: 0:16:24.66