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GAMESS-US

GAMESS

General Atomic and Molecular Electronic Structure System is computer software for computational chemistry program. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project.

GAMESS module

GAMESS has to be loaded using Lmod prior to running it.

$ module load GAMESS

Once the module has been loaded you will need to set some enviroment variables:

You can also list all available versions using Lmod's spider command:

$ module spider GAMESS

---------------------------------------------
  GAMESS-US: GAMESS-US/20171111-R3-intel-2017a
---------------------------------------------
    Description:
      The General Atomic and Molecular Electronic Structure System 
      is a general ab initio quantum chemistry package.


    This module can be loaded directly: 
    module load GAMESS-US/20171111-R3-intel-2017a

    Help:

      Description
      ===========
      The General Atomic and Molecular Electronic Structure System
      is a general ab initio quantum chemistry package.

      More information
      ================
       - Homepage: http://www.msg.ameslab.gov/gamess

How to run GAMESS on Atlas

General batch script for a parallel execution of GAMESS using the /lscratch 
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=GAMESS-US_job
#SBATCH --cpus-per-task=1
#SBATCH --mem=100gb
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --output=%x-%j.out
#SBATCH --error=%x-%j.err

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

cd $SLURM_SUBMIT_DIR
cp -r * $SCRATCH_DIR
cd $SCRATCH_DIR

module load GAMESS-US/<gamess-version>-<toolchain>

rungms gamess_input.inp 
rm -rf $SCRATCH_DIR
Batch script for a parallel execution of GAMESS-US/20171111-R3-intel-2019b using the /scratch 
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=GAMESS-US_job
#SBATCH --cpus-per-task=1
#SBATCH --mem=100gb
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --output=%x-%j.out
#SBATCH --error=%x-%j.err

module load GAMESS-US/20171111-R3-intel-2019b

rungms input
Batch script for a parallel execution of GAMESS-US/20171111-R3-intel-2019b using the /lscratch 
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=GAMESS-US_job
#SBATCH --cpus-per-task=1
#SBATCH --mem=100gb
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --output=%x-%j.out
#SBATCH --error=%x-%j.err

# Create a directory in the /lscratch, copy input files and cd into said directory
export SCRATCH_DIR=/lscratch/$USER/$SLURM_JOB_ID
mkdir -p $SCRATCH_DIR
cp -r * $SCRATCH_DIR
cd $SCRATCH_DIR

module load GAMESS-US/20171111-R3-intel-2019b

rungms input

# Copy output back and remove directory
cp -r * $SLURM_SUBMIT_DIR
rm -rf $SCRATCH_DIR

You could also make a copy of the rungms script and tweak it up to your needs.

If using an external BASIS file, please, copy the rungms script to an accesible location and edit it to adjust the EXTBAS variable so it points to your external basis file.