GAMESS-UK
Useful Links
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
