Dalton/LSDalton Installations on Tetralith & Sigma

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

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.