User:Bgo/sandbox lmp

Using LAMMPS

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.

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 a '.lmp' extension (e.g., mysimulation.lmp).
INPUTFILE=mysimulation

doLAMMPS