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Dalton: Difference between revisions
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$ module load nixpkgs/16.09 intel/2016.4 openmpi/2.0.2 dalton/2017-alpha | $ module load nixpkgs/16.09 intel/2016.4 openmpi/2.0.2 dalton/2017-alpha | ||
</source> | </source> | ||
= Usage = | |||
To run DALTON, load the module and use the launcher "dalton" to run your simulation: | |||
Here is an example: | |||
* DALTON input file: dft_rspexci_nosym.dal | |||
* MOLECULE input file: H2O_cc-pVDZ_nosym.mol. | |||
* BASIS: To use the atomic basis installed with the program, add the option <code>-b ${BASLIB}</code> | |||
* DALTON LAUNCHER: dalton | |||
* DALTON_NUM_MPI_PROCS: It can be introduced using the option -N or set as an environment variable: | |||
**=${SLURM_NTASKS} | |||
** | |||
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} | |||
= Examples: scripts and input files = | = Examples: scripts and input files = | ||