Charmm is a computational chemistry program designed for modeling and simulation of molecular systems aimed specifically at modeling large multi-particle systems such as biomolecules.
Using Charmm on RCC Resources
Running Charmm Interactively
In order to run Charmm on RCC systems, both the GNU OpenMPI module and the Charmm module itself must be loaded before Charmm commands can be run. To run Charmm in interactive mode, for example, the following commands would be used:
module load gnu-openmpi module load charmm charmm
Running Charmm in Serial
In order to run Charmm on RCC systems in Serial, the following commands may be used:
module load gnu-openmpi module load charmm charmm -i INFILE.inp >& OUTFILE.out
Running Charmm in Parallel
Charmm can also be run as a batch script using the Slurm scheduler. This requires the use of a different executable.
module load gnu-openmpi module load charmm mpirun -np NPROCS charmm-mpi -i INFILE.inp >& OUTFILE.out
Detailed information on Charmm command-line usage can be found at the documentation site