Dear PSI4 community,
we are interested in performing CCSD(T) calculations with large (5Z/6Z) basis sets and experience some problems with PSI4. While small systems (e.g., H2) works fine with 6Z-basis sets, slightly larger systems (e.g., NH3) fail already for QZ basis sets. Based on this experience, I assume that this might be due to some issues with file sizes and/or the scratch diretory and I would be very grateful for any advice on how to overcome this problem.
I have defined the path to the scratch directory using export PSI_SCRATCH=/scratch/myusername.
The input file looks like this and runs on 8 CPUs (similar problems occur with only 4 CPUs and less memory):
#! NH3 SP
memory 19 GB
molecule NH3 {
0 1
N 0.00000000 0.00000000 0.11400700
H 0.00000000 0.93809600 -0.26601700
H -0.81241500 -0.46904800 -0.26601700
H 0.81241500 -0.46904800 -0.26601700
}
set basis aug-cc-pvqz
energy(‘CCSD(T)’)
The last lines of the output file are:
Size of irrep 0 of tijab amplitudes: 0.394 (MW) / 3.150 (MB) Size of irrep 1 of tijab amplitudes: 0.178 (MW) / 1.421 (MB) Total: 0.571 (MW) / 4.571 (MB)
Sorting File: A <ij|kl> nbuckets = 1
The following error messages are generated in the cause of this calculations (I replaced my username with USER):
PSIO_ERROR: unit = 103, errval = 12
PSIO_ERROR: Failed to write toclen to unit 104.
Traceback (most recent call last):
File “”, line 36, in
File “/home/USER/Scripts/Miniconda/share/psi/python/driver.py”, line 627, in energy
procedures[‘energy’][lowername](lowername, **kwargs)
File “/home/USER/Scripts/Miniconda/share/psi/python/proc.py”, line 2081, in run_ccenergy
psi4.ccsort()
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/cdsgroup/conda-builds/work/src/lib/libpsio/toclen.cc on line: 111
The most recent 5 function calls were:
psi::PsiException::PsiException(std::string, char const*, int)
psi::PSIO::wt_toclen(unsigned int, unsigned long)
psi::PSIO::tocwrite(unsigned int)
psi::psio_tocwrite(unsigned int)
psi::psio_error(unsigned int, unsigned int)
Any suggestion how to fix this is highly appreciated.
Thank you very much and best regards
Martin