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GAMESS-US

GAMESS-US is a general-purpose ab initio quantum chemistry package supporting Hartree-Fock, DFT, post-HF, and multireference methods.

Loading the module

module load GAMESS-US/20230930-R2-intel-2023a

To see all installed versions across clusters, check the software catalog or run module spider GAMESS-US.

Expand to see all available modules on each cluster
GAMESS-US/20230930-R2-intel-2022a GAMESS-US/20230930-R2-intel-compilers-2022.1.0
GAMESS-US/20171111-R3-intel-2019b GAMESS-US/20171111-R3-NBO_6.0-foss-2018a GAMESS-US/20200930-R2-foss-2019b
GAMESS-US/20200930-R2-golf-2020a GAMESS-US/20200930-R2-intel-2020a GAMESS-US/test_20171111-R3-intel-2019b
GAMESS-US/20171111-R3-intel-2017a GAMESS-US/20200930-R2-foss-2019b GAMESS-US/20230930-R2-gompi-2022a
GAMESS-US/20230930-R2-intel-2022a GAMESS-US/20230930-R2-intel-2022a-noMPI

Batch job examples

GAMESS writes many temporary files during execution. Running from local scratch avoids I/O contention on the shared filesystem.

gamess.slurm
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=gamess
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --cpus-per-task=1
#SBATCH --mem=100G
#SBATCH --time=24:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load GAMESS-US/20230930-R2-intel-2023a

SCRATCH_DIR=/lscratch/$USER/$SLURM_JOB_ID
mkdir -p $SCRATCH_DIR

cp $SLURM_SUBMIT_DIR/input.inp $SCRATCH_DIR/
cd $SCRATCH_DIR

rungms input.inp

cp *.dat *.log $SLURM_SUBMIT_DIR/ 2>/dev/null
rm -rf $SCRATCH_DIR
gamess.slurm
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=gamess
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --cpus-per-task=1
#SBATCH --mem=100G
#SBATCH --time=24:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load GAMESS-US/20230930-R2-intel-2023a

rungms input.inp

External basis sets

If you use an external BASIS file, copy the rungms script to your working directory and edit the EXTBAS variable to point to your file.

See also