GAMESS¶
General Atomic and Molecular Electronic Structure System (GAMESS) is a quantum chemistry application to compute SCF or VSCF wave functions.
GAMESS is available as a module on Apocrita.
Usage¶
To run the default installed version of GAMESS, simply load the gamess
module:
$ module load gamess
Usage: gamess JOB_INPUT_FILE [version] [cores]
Output files
GAMESS output data is written to the same directory the script was submitted from.
An error will be raised if a file from a previous run with the same job name already exists. Simply rename, move or remove output files from previous runs to continue.
Example job¶
Serial job¶
Here is an example job running on 2 cores and 2GB of memory:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 2
#$ -l h_rt=1:0:0
#$ -l h_vmem=1G
module load gamess
gamess example123.inp current ${NSLOTS}