The General Atomic and Molecular Electronic Structure System (GAMESS (US)) is a general ab initio quantum chemistry package.
The Niagara installation of GAMESS was built against MPI, so it will run across multiple processors/nodes. Here is a sample run script:
#!/bin/bash # #SBATCH --nodes=2 #SBATCH --ntasks-per-node=40 #SBATCH --time=11:00:00 #SBATCH --job-name gamesstest # Note that the module will likely be taken out of experimental mode at some point. module load intel/2018.2 module load intelmpi/2018.2 module load gamess/.experimental-14Feb2018 # DIRECTORY TO RUN - $SLURM_SUBMIT_DIR is directory job was submitted from cd $SLURM_SUBMIT_DIR # EXECUTION COMMAND; -np = nodes*ppn gamess.00.x gamess.input 00 40
The above script requests 2 nodes and runs gamess on 80 processors.
Further documentation for GAMESS is available on the Compute Canada GAMESS page.