GAMESS-UK

Access

GAMESS is licensed software. See GAMESS License Agreement

All ARCHER users must first be granted access to the GAMESS binary. Please submit a request via SAFE. ARCHER staff will then confirm with the package owners that you have been granted access. You will then be informed of the outcome.

Running

To run GAMESS_UK you need to add the correct module. The current build of GAMESS-UK on ARCHER is r6323

module load gamess-uk

will give you access to the GAMESS binary.

An example GAMESS job submission script is shown below.

#!/bin/bash --login
#PBS -N gamess_uk_job
#PBS -V
#PBS -l walltime=00:10:00

# Change this the total number of nodes required (24 cores per node)
#PBS -l select=1

# Change this to your account code
#PBS -A budget

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

module add gamess-uk

# Change the value of -n from 4 to the total number of tasks you wish to employ
aprun -n 4 gamess-uk < butanol.in > butanol.log