Gamess-uk

From TheoChem Cluster
Jump to navigation Jump to search

To use Gamess-UK (serial and parallel), load the module gamess-uk:
module load gamess-uk
Example job-script that can be submitted to the queue, for a parallel run using 4 cores:

#!/bin/bash
#SBATCH --job-name=example
#SBATCH --output=example.inp.o%J
#SBATCH --time=0:10:00
#SBATCH --mem-per-cpu=6GB
#SBATCH --nodes=1
#SBATCH --partition=short
#SBATCH --ntasks-per-node=4 

cd $TMPDIR 

mpirun -n 4 gamess-uk<<EOF
zmat ang
c
o 1 l1
h 1 l2 2 h2
h 1 l2 2 h2 3 180.0
variables
l1 1.22
l2 1.09
h2 121.0
end
runtype optimise
vectors atdens
enter 1
EOF

Example job-script that can be submitted to the queue, for a serial run:

#!/bin/bash
#SBATCH --job-name=example
#SBATCH --output=example.inp.o%J
#SBATCH --time=0:10:00
#SBATCH --mem-per-cpu=6GB
#SBATCH --nodes=1
#SBATCH --partition=short
#SBATCH --ntasks-per-node=1 

cd $TMPDIR 

gamess<<EOF
zmat ang
c
o 1 l1
h 1 l2 2 h2
h 1 l2 2 h2 3 180.0
variables
l1 1.22
l2 1.09
h2 121.0
end
runtype optimise
vectors atdens
enter 1
EOF