User:Bgo/sandbox lmp

Submitting LAMMPS Simulations

Important
The initial setup must be completed for the following to work as expected.

A sample torque submission script is located at

{{HPC-Base-Dir}}

Parameter unnamed not defined. For correct usage see template's documention.

/samples/torque-lmp.sh

.

FILE

{{HPC-Base-Dir}}

Parameter unnamed not defined. For correct usage see template's documention.

/samples/torque-lmp.shJob submission script

#PBS -l walltime=10:00:00,mem=15gb,nodes=1:ppn=16
##PBS -M EmailAddress
##PBS -m bae
#PBS -q default
#PBS -N Jobname
#PBS -o myoutput.txt
#PBS -j oe

. $(which lmp-config)

# The LAMMPS input file must have a '.lmp' extension (e.g., mysimulation.lmp).
INPUTFILE=mysimulation

doLAMMPS

If your LAMMPS input file is mysimulation.lmp, you can directly submit this script to run your simulation on the cluster. For an input file of any other name, but with a lmp filename extension, just change the value of INPUTFILE.

Advanced Options

CODE Modified job submission script

#PBS -l walltime=10:00:00,mem=15gb,nodes=1:ppn=16
##PBS -M EmailAddress
##PBS -m bae
#PBS -q default
#PBS -N Jobname
#PBS -o myoutput.txt
#PBS -j oe

LMP_CMD=lmp
MPI_CMD=mpirun
MPI_OPTS=
LMP_SUFFIX=.lmp

. $(which lmp-config)

# The LAMMPS input file must have an extension that matches LMP_SUFFIX.
INPUTFILE=mysimulation

doLAMMPS