Dalton: Difference between revisions

Dalton (view source)

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 = Introduction =
-The kernel of the Dalton2016 suite is the two powerful molecular electronic structure programs, Dalton and LSDalton. Together, the two programs provide an extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. Many of these properties are only available in the Dalton2016 suite.
+The kernel of the Dalton2016 suite is the two powerful molecular electronic structure programs, Dalton and LSDalton. Together, the two programs provide extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. Many of these properties are only available in the Dalton2016 suite.
-* '''Project web site:''' http://daltonprogram.org/
+* Project web site: http://daltonprogram.org/
-* '''Documentation''': http://daltonprogram.org/documentation/
+* Documentation: http://daltonprogram.org/documentation/
-* '''Features:''' http://daltonprogram.org/features/
+* Forum: http://forum.daltonprogram.org/
-* '''Downloads:''' http://daltonprogram.org/download/
-* '''GitHub:''' https://gitlab.com/dalton
-* '''Forum:''' http://forum.daltonprogram.org/
 = Modules =
 <source lang="bash">
-$ module load nixpkgs/16.09  intel/2016.4  openmpi/2.0.2 dalton/2017-alpha
+$ module load  openmpi/2.0.2 dalton/2017-alpha
 </source>
+Notice that <code>dalton/2017-alpha</code> depends on a non-default version of Open MPI.
+For more on the <code>module</code> command see [[Utiliser des modules/fr|Using modules]].
 = 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
+* Dalton input file: <code>dft_rspexci_nosym.dal</code>
-* '''MOLECULE input file:''' H2O_cc-pVDZ_nosym.mol.
+* Molecule specification: <code>H2O_cc-pVDZ_nosym.mol</code>
-* '''BASIS:''' To use the atomic basis installed with the program, add the option <code>-b ${BASLIB}</code>
+* To use the atomic basis set installed with the program, supply the option <code>-b ${BASLIB}</code>.
-* '''DALTON LAUNCHER:''' dalton
+* The number of processes can be set using a command line option or an environment variable:
-* '''DALTON_NUM_MPI_PROCS:''' It can be introduced using the option -N or set as an environment variable:
+** Add the option <code>-N ${SLURM_NTASKS}</code> to the launcher command line.
-** '''Option -N:''' add the option -N ${SLURM_NTASKS} to the command line to run DALTON.
+** Or, <code>export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}</code>
-** '''Set DALTON_NUM_MPI_PROCS as an environment variable:''' <code>export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}</code>
-The program can be run using the command:
+To run Dalton, load the module and use the launcher <code>dalton</code>:
 <source lang="bash">
 dalton -b ${BASLIB} -N ${SLURM_NTASKS}  -dal dft_rspexci_nosym.dal  -mol H2O_cc-pVDZ_nosym.mol
 </source>
@@ Line 43: / Line 38: @@
 <source lang="bash">
 export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}
 dalton -b ${BASLIB}  -dal dft_rspexci_nosym.dal  -mol H2O_cc-pVDZ_nosym.mol
 </source>