CHARMM at NREL
CHARMM on Peregrine
The CHARMM (Chemistry at HARvard Macromolecular Mechanics) package on Peregrine was built with the impi-intel toolchain, so in order to use CHARMM the following module commands are needed
module load impi-intel
module load charmm
An example PBS job queue script for CHARMM is given here:
#!/bin/bash #PBS -l nodes=1:ppn=16 #PBS -l walltime=00:10:00 #PBS -l feature=16core #PBS -N CHARMMtest #PBS -e ./CHARMMtest.err #PBS -o ./CHARMMtest.out cd $PBS_O_WORKDIR mpirun -n 16 charmm -i charmm.inp
where "charmm.inp" is an input deck describing the CHARMM job. This runs CHARMM using a single node with 16 cores, and a maximum wallclock time of 10 minutes. The output from the computation is given in "CHARMMtest.out", and any standard-error output in "CHARMMtest.err."
If you run into trouble, please send an e-mail message to HPC-Help.