View source for User:Bgo/sandbox lmp

=Using LAMMPS=

{{Important|The [[Initial Setup| initial setup]] must be completed for the following to work as expected.}}

A sample torque submission script is located at {{Path|{{HPC-Base-Dir}}/samples/torque-lmp.sh}}.

{{FileBox|filename={{HPC-Base-Dir}}/samples/torque-lmp.sh|title=Job submission script|1=
#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 {{Path|mysimulation.lmp}}, you can directly submit this script to run your simulation on the cluster. 

{{CodeBox|lang=sh|title=Modified job submission script|1=
#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}}