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Dalton: Difference between revisions
→Usage
(→Usage) |
(→Usage) |
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* To use the atomic basis set installed with the program, supply the option <code>-b ${BASLIB}</code>. | * To use the atomic basis set installed with the program, supply the option <code>-b ${BASLIB}</code>. | ||
* The number of processes can be set using a command line option or an environment variable: | * The number of processes can be set using a command line option or an environment variable: | ||
** Add the option <code>-N ${SLURM_NTASKS}</code> to the launcher command line (refer to '''Script 1''' in the | ** Add the option <code>-N ${SLURM_NTASKS}</code> to the launcher command line (refer to '''Script 1''' in the examples below). | ||
** Or, <code>export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}</code> (refer to '''Script 2''' in the | ** Or, <code>export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}</code> (refer to '''Script 2''' in the examples below). | ||
To run Dalton, load the module and use the launcher <code>dalton</code>: | To run Dalton, load the module and use the launcher <code>dalton</code>: | ||