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LAMMPS: Difference between revisions
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→Scripts for running LAMMPS
| Line 137: | Line 137: | ||
${lmp_exec} < ${lmp_input} > ${lmp_output} | ${lmp_exec} < ${lmp_input} > ${lmp_output} | ||
echo "Program finished with exit code $? at: `date`" | |||
}} | |||
</tab> | |||
<tab name="MPI job"> | |||
{{File | |||
|name=run_lmp_mpi.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | |||
#SBATCH --ntasks=4 # number of MPI processes. | |||
#SBATCH --mem-per-cpu=2500M # memory; default unit is megabytes. | |||
#SBATCH --time=0-00:30 # time (DD-HH:MM). | |||
# Load the module: | |||
module load nixpkgs/16.09 intel/2016.4 openmpi/2.1.1 lammps-omp/20170811 | |||
echo "Starting run at: `date`" | |||
lmp_exec=lmp_icc_openmpi | |||
lmp_input="in.lj" | |||
lmp_output="log_lj_test.txt" | |||
srun ${lmp_exec} < ${lmp_input} > ${lmp_output} | |||
echo "Program finished with exit code $? at: `date`" | echo "Program finished with exit code $? at: `date`" | ||