Running Codes on HPC Machines

Below describes how to run various codes on the WPI hpc machines. Typically jobs are run through a bash script.

VASP

Version 5.3 (48 processor machine):

limit stacksize unlimited

/usr/local/openmpi-1.8.4-intel/bin/mpiexec -n 16 -cpus-per-rank 3 vasp5.3 > log-output

Version 2.1: mpiexec -n 16 cp2k -i input.inp -o output.out

Version 2.6 (48 processor machine): /usr/local/openmpi-1.8.4-gnu/bin/mpirun -n 16 -cpus-per-rank 3 cp2k-2.6 -i input.inp -o output.out

Version 1.7: /usr/lib64/openmpi/bin/mpirun -np 8 /home/nadeskins/dl_class_1.7_SERGEI/execute/DLPOLY_OPENMPI.X

Version 5.1.1: mpiexec -n 16 nwchem input.nw > output.out

Version 6.5: /usr/local/bin/mpirun -n 16 nwchem6.5 input.nw > output

Put this in your ~/.bashrc file: source /usr/local/NWChem/nwchem.sh

Note: Version 6.5 is much faster than 5.1.1!

setenv GAUSS_EXEDIR /usr/local/g09

/usr/local/g09/g09 < input.inp > output.out

To control number of processors, add this to top of input file: %nproc=4