- Description
- Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties.
- Modulefile
psi4
- Documentation
- Psi4 homepage
- Scratch file
- Psi4 appears to be respecting the
TMPDIR environment variable automatically set by the scheduler to point to a temporary location on a local disk. If you would like to specify a different location then set the PSI_SCRATCH variable in your submission script after loading the modulefile.
- Usage
- Here is an example of a submission script:
#$ -cwd
#$ -l h_rt=01:00:00
module purge
module load psi4
psi4 -i input.dat
- Below is an example of a submission script for a threaded job. If you are using other methods to control the number of threads, please ensure that their number matches the number of slots requested in the parallel environment. When possible, try to use the
$NSLOTS environment variable in your submission script.
#$ -cwd
#$ -l h_rt=01:00:00
#$ -pe openmp 4
module purge
module load psi4
export OMP_NUM_THREADS=$NSLOTS
export MKL_NUM_THREADS=$NSLOTS
psi4 -i input.dat