Gamess
Program description:
This is a generic package used
quantum chemistry
Versions:
Name: GAMESS version: Platform: x86_64 Category: Applications/Scientific URL http://www.msg.ameslab.gov/gamess/
Below is how to load the module into the software:
Module loading reference
Sample SLURM runtime script:
#!/bin/bash #SBATCH -N 2 #SBATCH -n 56 #SBATCH --mem=4gb #SBATCH --time=01:00:00 #SBATCH -p standard # Set paths or load appropriate modules module load games/2014.R1 module load python/2.7.3 export NNODES=$SLURM_NNODES # Set the $TMPDIR variable export TMPDIR=$HOME/grant_$SLURM_JOB_ACCOUNT/scratch/$USER/$SLURM_JOB_ID # We set application variables export SCR=${TMPDIR} # We set auxiliary variables INPUT_DIR="input" OUTPUT_DIR="output" OUTPUT_FILE="OUTPUT" # Create a temporary directory mkdir -p ${TMPDIR} # Copy input to directory pointed to by $TMPDIR variable cp ${SLURM_SUBMIT_DIR}/${INPUT_DIR}/* ${TMPDIR} # Go to the $TMPDIR directory cd $TMPDIR # We do the calculations rungms.slurm 1L2Y_singlet.inp # We finish the calculations, copy the contents of the $TMPDIR/output directory # to the directory from which the job was queued. mkdir $SLURM_SUBMIT_DIR/${OUTPUT_DIR} cp -r $TMPDIR/* $SLURM_SUBMIT_DIR/${OUTPUT_DIR}/ # Clear working directory rm -rf $TMPDIR
Below are the files that should be placed in the input directory.
File:Example.zip