gamess
Link to section 'Description' of 'gamess' Description
The General Atomic and Molecular Electronic Structure Systems GAMESS program simulates molecular quantum chemistry, allowing users to calculate various molecular properties and dynamics.
Link to section 'Versions' of 'gamess' Versions
- Scholar: 17.09-r2-libcchem
- Gilbreth: 17.09-r2-libcchem
- Anvil: 17.09-r2-libcchem
Link to section 'Module' of 'gamess' Module
You can load the modules by:
module load ngc
module load gamess
Link to section 'Example job' of 'gamess' Example job
Using #!/bin/sh -l as shebang in the slurm job script will cause the failure of some biocontainer modules. Please use #!/bin/bash instead.
To run gamess on our clusters:
#!/bin/bash
#SBATCH -A myallocation # Allocation name
#SBATCH -t 1:00:00
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 8
#SBATCH --gpus-per-node=1
#SBATCH --job-name=gamess
#SBATCH --mail-type=FAIL,BEGIN,END
#SBATCH --error=%x-%J-%u.err
#SBATCH --output=%x-%J-%u.out
module --force purge
ml ngc gamess