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LAMMPS: Difference between revisions
→Scripts for running LAMMPS
| Line 117: | Line 117: | ||
}} | }} | ||
</tab> | </tab> | ||
<tab name="Script"> | <tab name="Script"> | ||
{{File | {{File | ||
|name= | |name=run_lmp_serial.sh | ||
|lang="bash" | |lang="bash" | ||
|contents= | |contents= | ||
#!/bin/bash | #!/bin/bash | ||
#SBATCH -- | #SBATCH --ntasks=1 | ||
#SBATCH --mem-per-cpu=2500M # memory; default unit is megabytes. | |||
#SBATCH --mem-per-cpu= | #SBATCH --time=0-00:30 # time (DD-HH:MM). | ||
#SBATCH --time=00- | |||
# Load the module: | # Load the module: | ||
module load nixpkgs/16.09 intel/2016.4 openmpi/2. | module load nixpkgs/16.09 intel/2016.4 openmpi/2.1.1 lammps-omp/20170811 | ||
echo "Starting run at: `date`" | echo "Starting run at: `date`" | ||
lmp_exec=lmp_icc_openmpi | |||
lmp_input="lammps.in" | |||
lmp_output="lammps_lj_output.txt" | |||
${ | ${lmp_exec} < ${lmp_input} > ${lmp_output} | ||
echo "Program finished with exit code $? at: `date`" | echo "Program finished with exit code $? at: `date`" | ||
}} | }} | ||
</tab> | </tab> | ||