User:Bgo/sandbox lmp
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Using LAMMPS
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.
.
#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.
#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