User:Bgo/sandbox lmp: Difference between revisions
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= | =Submitting LAMMPS Simulations= | ||
{{ | {{HPC-InitialSetupMsg}} | ||
A sample torque submission script is located at {{Path|{{HPC-Samples-Dir|flory}}/torque-lmp.sh}}. | |||
{{HPC-torque-lmp|filename={{HPC-Samples-Dir|flory}}/torque-lmp.sh|title=Job submission script}} | |||
If your LAMMPS input file is {{Path|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 {{C|lmp}} [//en.wikipedia.org/wiki/Filename_extension filename extension], just change the value of {{C|INPUTFILE}}. | |||
INPUTFILE | |||
= Advanced Options = | |||
{{CodeBox|lang=sh|title=Modified job submission script|1= | {{CodeBox|lang=sh|title=Modified job submission script|1= | ||
| Line 33: | Line 28: | ||
. $(which lmp-config) | . $(which lmp-config) | ||
# The LAMMPS input file must have | # The LAMMPS input file must have an extension that matches LMP_SUFFIX. | ||
INPUTFILE=mysimulation | INPUTFILE=mysimulation | ||
doLAMMPS}} | doLAMMPS}} | ||
Latest revision as of 21:05, 25 December 2016
Submitting LAMMPS Simulations
Important
The initial setup must be completed before continuing.
The initial setup must be completed before continuing.
A sample torque submission script is located at /home/bgo/shared/samples/torque-lmp.sh.
FILE
/home/bgo/shared/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