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→Scripts for running LAMMPS
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== Scripts for running LAMMPS == | == Scripts for running LAMMPS == | ||
<tabs> | |||
<tab name="Script"> | |||
{{File | |||
|name=run_dalton_job.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | |||
#SBATCH --nodes=1 | |||
#SBATCH --ntasks-per-node=4 | |||
#SBATCH --mem-per-cpu=3500M | |||
#SBATCH --time=00-30:00 | |||
# Load the module: | |||
module load nixpkgs/16.09 intel/2016.4 openmpi/2.0.2 dalton/2017-alpha | |||
# Setting the variables: | |||
dltonlaun=dalton | |||
dltonexec=dalton.x | |||
daltoninput=dft_rspexci_nosym.dal | |||
daltonmol=H2O_cc-pVDZ_nosym.mol | |||
echo "Starting run at: `date`" | |||
echo "Running the example: INPUT=${daltoninput} - Molecule=${daltonmol}" | |||
${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS} -dal ${daltoninput} -mol ${daltonmol} | |||
echo "Program finished with exit code $? at: `date`" | |||
}} | |||
</tab> | |||
<tab name="INPUT"> | |||
{{File | |||
|name=dft_rspexci_nosym.dal | |||
|lang="txt" | |||
|contents= | |||
**DALTON INPUT | |||
.RUN RESPONSE | |||
**INTEGRALS | |||
.PROPRINT | |||
**WAVE FUNCTIONS | |||
.DFT | |||
B3LYP | |||
**RESPONSE | |||
*LINEAR | |||
.SINGLE RESIDUE | |||
.ROOTS | |||
3 | |||
**END OF DALTON INPUT | |||
}} | |||
</tab> | |||
<tab name="MOLECULE"> | |||
{{File | |||
|name=H2O_cc-pVDZ_nosym.mol | |||
|lang="txt" | |||
|contents= | |||
BASIS | |||
cc-pVDZ | |||
H2O | |||
2 0 | |||
8. 1 | |||
O 0.0 0.0000000000 0.0 | |||
1. 2 | |||
H1 1.430 0.0 1.1 | |||
H2 -1.430 0.0 1.1 | |||
}} | |||
</tab> | |||
</tabs> | |||
= Related Software = | = Related Software = | ||