User:Bgo/sandbox lmp: Difference between revisions
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= | =Submitting LAMMPS Simulations= | ||
{{Important|The [[Initial Setup| initial setup]] must be completed for the following to work as expected.}} | {{Important|The [[Initial Setup| initial setup]] must be completed for the following to work as expected.}} | ||
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doLAMMPS}} | doLAMMPS}} | ||
If your LAMMPS input file is {{Path|mysimulation.lmp}}, you can directly submit this script to run your simulation on the cluster. | 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}}. | ||
= Advanced Options = | |||
{{CodeBox|lang=sh|title=Modified job submission script|1= | {{CodeBox|lang=sh|title=Modified job submission script|1= | ||
Revision as of 18:09, 16 December 2016
Submitting LAMMPS Simulations
Important
The initial setup must be completed for the following to work as expected.
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.
.
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 a '.lmp' extension (e.g., mysimulation.lmp). INPUTFILE=mysimulation doLAMMPS