Dalton and LSDalton

The Dalton suite consists of two separate executables, Dalton and LSDalton. The Dalton code is a powerful tool for a wide range of molecular properties at different levels of theory, whereas LSDalton is a linear-scaling HF and DFT code suitable for large molecular systems, now also with some CCSD capabilites.

Official homepage: www.daltonprogram.org

Installations on NSC systems

Tetralith and Sigma

The Dalton suite is available via the module system on Tetralith and Sigma. For more information about available versions, please see the Tetralith and Sigma Software list.

How to run

Dalton:

ml Dalton/2016.2-nsc1-intel-2018a-eb

LSDalton:

ml LSDalton/1.0-nsc1-intel-2018a-eb

On Tetralith, most compute nodes have 96 GB memory, so if you use all 32 cores, then you can allocate up to ~3000 MB per MPI rank.

Example script 1: two nodes, 64 MPI ranks, ~3 GB per rank

#!/bin/bash
#SBATCH -J jobname
#SBATCH -A SNIC-xxx-yyy
#SBATCH -n 64
#SBATCH -N 2
#SBATCH -t 00:30:00

export DALTON_TMPDIR=/scratch/local

dalton  -noappend -D -N  $SLURM_NTASKS dalinp{.dal} [molinp{.mol} [potinp{.pot}] [pcmsolver{.pcm}]]

Example script 2: two nodes, 16 MPI ranks, ~12 GB per rank

#!/bin/bash
#SBATCH -J jobname
#SBATCH -A SNIC-xxx-yyy
#SBATCH -N 2
#SBATCH --ntasks-per-node=8
#SBATCH -t 00:30:00

export DALTON_TMPDIR=/scratch/local

dalton -noappend -D -N $((SLURM_JOB_NUM_NODES*SLURM_NTASKS_PER_NODE)) dalinp{.dal} [molinp{.mol} [potinp{.pot}] [pcmsolver{.pcm}]]

Note:

1. Change SNIC-xxx-yyy to your account.
2. Remember to add “-noappend” option. Otherwise DALTON_TMPDIR will be appended, but the new folder(s) do not exit.