GAMESS
The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.
You have to load additional modules before loading GAMESS. To find our which ones you need, use
module spider GAMESS-US
Afterwards you can use the wrapper program in the following manner
rungms JOB VERNO NCPUS PPNwhere:JOB = name of the input file xxx.inp, give only the xxx partVERNO = revision number of the executable (see example below)NCPUS = number of mpi ranksPPN = ranks per node
| submit games.sh | |
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 | #!/usr/bin/zsh ### Job Parameters #SBATCH --ntasks=8 # Ask for 8 MPI ranks #SBATCH --nodes=1 # Use only one node #SBATCH --time=00:15:00 # Run time of 15 minutes #SBATCH --job-name=gamess # Sets the job name #SBATCH --output=stdout.txt # redirects stdout and stderr to stdout.txt #SBATCH --account=<project-id> # Replace with your project-id or delete the line ### Load modules module load GCC/11.3.0 OpenMPI/4.1.4 module load GAMESS-US/20230930-R2 ### Program Code rungms gamess_input 20230930-R2 8 8 |
