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Information

Purpose: Electronic Structure Calculations
Latest version: 2018
Licence: Mixed - Free of charge research licence
Website: http://www.msg.ameslab.gov/gamess/ext-link

GAMESS is a program for ab initio molecular electronic structure calculations.

Functionality includes HF, GVB, MCSCF, CI, MP2, CC and DFT methods, excited states, geometry optimisation, vibrational frequencies, solvation effects, relativistic corrections, pseudopotentials and nuclear wavefunctions.



SLURM Submit script example

For more information use the Job Script Generator.

gamess_example.slm
#!/bin/bash
#SBATCH -J gamess_example
#SBATCH -e gamess_example.err
#SBATCH -o gamess_example.out
#SBATCH -p std
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --mem=4G

module load apps/gamess/2018
source /prod/comp/intel/2018.1.163/linux/bin/compilervars.sh intel64

INPUT_DIR=${SLURM_SUBMIT_DIR}
OUTPUT_DIR=${SLURM_SUBMIT_DIR}

cd $SCRATCH
cp -r $INPUT_DIR/* $SCRATCH
rungms.slurm gamess_example
cp ./* $OUTPUT_DIR


Sbatch options:

  • -J: Specify a name for the job allocation. The default is the name of the batch script.
  • -e: Specify a name for the error output file.
  • -o: Specify a name for the output file.
  • -p: Specify the name of the partition (queue) where the job will be submited. The default is std.
  • --nodes: Number of nodes requested for allocation.
  • --ntasks: Number of processes requested for allocation.
  • --mem-per-cpu: Memory allocated per core.



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