#! /bin/csh
#PBS -l walltime=5:00
#PBS -l ncpus=32
#PBS -o lammps.out
#PBS -j oe

set echo

#-- set up the module command and load the lammps module
source /usr/share/modules/init/tcsh
module load lammps

#-- move to directory containing the input file
cd  ~/lammps

#-- run lammps
mpirun -np 4 lmp_blacklight  < in.melt
 

More on LAMMPS

Sample jobs

Documentation

More example programs can be obtained by downloading the source from http://lammps.sandia.gov. The example programs and a brief explanation of each are in the examples subdirectory of the download tar file.

See also

User Information

PSC Passwords

Connect to PSC systems:

PSC Policies

For technical questions:
Call the PSC hotline: 412-268-6350 / 800-221-1641 or mail to remarks@psc.edu.

Other services PSC provides:

Advanced Networking: High-speed network design, testing and tuning

3ROX: High-speed network access

Biomedical Applications: Computational biomedical research and training