Using PSI4

Login via ssh to gwdu101 or gwdu102. Load the following modules:

module load intel/compiler/64 intel/mkl/64 intel/mpi/64
module load psi4

Your default scratch directory is now “/scratch/${USER}”, you can control that *after* loading the module with environment variable “PSI_SCRATCH”. A jobscript could look like:

#SBATCH -p medium
#SBATCH -n 20
#SBATCH -t 1-00:00:00
#SBATCH -C scratch
#SBATCH -o out.%J

export INPUTFILE=test.dat
export OUTPUTFILE=out.dat
export PSI_SCRATCH=/scratch/${USER}/psi4
mkdir -p $PSI_SCRATCH

srun psi4 -i ${INPUTFILE} -o ${OUTPUTFILE}

Save the script as myjob.job, for example, and submit with

sbatch myjob.job

Scientific Computing