LAMMPS Job Scripts

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Sample Job Script for Serial Runs

#!/bin/bash
#SBATCH --job-name=<JOBNAME>
#SBATCH --mail-user=<EMAIL>
#SBATCH --mail-type=FAIL,END
#SBATCH --output <my_job-%j.out>
#SBATCH --error <my_job-%j.err>
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --mem-per-cpu=2G
#SBATCH --time=01:00:00
#SBATCH --account=<GROUP>
#SBATCH --array=<BEGIN-END>
 
cd $PBS_O_WORKDIR
 
module load intel/2016.0.109 lammps
 
LAMMPS=lmp_ufhpc
INPUT=in.rhodo
 
mpiexec $LAMMPS < $INPUT > log.rhodo 2>&1

Sample Job Script for Parallel (MPI) Runs

#!/bin/bash
#SBATCH --job-name=<JOBNAME>
#SBATCH --mail-user=<EMAIL>
#SBATCH --mail-type=FAIL,END
#SBATCH --output <my_job-%j.out>
#SBATCH --error <my_job-%j.err>
#SBATCH --nodes=1
#SBATCH --ntasks=<number of tasks>
#SBATCH --mem-per-cpu=2G
#SBATCH --time=01:00:00
#SBATCH --account=<GROUP>
#SBATCH --array=<BEGIN-END>
 
cd $PBS_O_WORKDIR
 
module load intel/2016.0.109 openmpi/1.10.2 lammps
 
LAMMPS=lmp_ufhpc.openmpi
INPUT=in.rhodo
 
mpiexec $LAMMPS < $INPUT > log.rhodo 2>&1