Dalton: Difference between revisions

Dalton (view source)

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 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.
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 * DALTON LAUNCHER: dalton
 * DALTON_NUM_MPI_PROCS: It can be introduced using the option -N or set as an environment variable:
-**=${SLURM_NTASKS}
+** Option -N: add the option -N ${SLURM_NTASKS} to the command line to run DALTON.
-**
+** Set DALTON_NUM_MPI_PROCS as an environment variable: <code>export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}</code>
-dltonlaun=dalton
+The program can be run using the command:
-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 =