How to use gamess

Software	Version	Cluster
gamess	2021R2	Dardel

Example job script

#!/bin/bash

#SBATCH -A XXXX-X-XX
#SBATCH -J my_gms_job
#SBATCH -t 01:00:00
#SBATCH -p main

#SBATCH --nodes 1
#SBATCH --ntasks-per-node=128

# For explanations of SLURM options, see
# https://www.pdc.kth.se/support/documents/run_jobs/job_scripts.html

# load modules
module load PDC/22.06
module load gamess/2021R2

# IMPORTANT - read this:
# create scratch directory
# the default SCF directory is /cfs/klemming/scratch/${USER:0:1}/${USER}/gamess_scratch/scr
# the default USERSCF directory is /cfs/klemming/scratch/${USER:0:1}/${USER}/gamess_scratch/userscr
# but the user can override it by setting CUSTOM_GAMESS_SCRATCH
# NEVER point CUSTOM_GAMESS_SCRATCH to your home directory
# since the program might erase the scratch space after the calculation terminates
export CUSTOM_GAMESS_SCRATCH=/cfs/klemming/scratch/${USER:0:1}/${USER}/gamess_scratch/$SLURM_JOBID
mkdir -p $CUSTOM_GAMESS_SCRATCH

# run gamess with input file exam01.inp
# the number of mpi processes needs to match
rungms exam01.inp 2021R2 128 > exam01.out

Disclaimer

PDC takes no responsibility for the correctness of results produced with the binaries. Always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.