Dirac

Version:

21.1

The Dirac program suite is a free relativistic computational quantum chemistry program which is available as source code for all who accepts our license conditions:

1. All research publications including results obtained with Dirac must reference the Dirac program as specified on http://diracprogram.org.

2. No part of the Dirac code must be included in other software without written permission from the Dirac authors.

3. The Dirac source code may be modified for the user's research purposes under the conditions that:

a) it is clearly stated in all publications using the modified features that it is from a locally modified version of Dirac,

b) the modified Dirac source code must not be further distributed without permission from the Dirac authors.

Target user:

all

Official web site:

http://www.diracprogram.org/doku.php

Support level:

medium

Related Commands:

To run DIRAC in parallel you may use the following set-up:

1. In your top directory you may configure the pam run script by adding a file .diracrc with contents:

--scratch=$CINECA_SCRATCH

--noarch

--basis="/cineca/prod/opt/applications/dirac/21.1/intelmpi--oneapi-2021--binary/share/dirac/"

2. Modify and use the following template batch script:

#! /bin/bash

#SBATCH -p g100_usr_prod

#SBATCH -A <account_nr>

#SBATCH -t 24:00:00

#SBATCH -N1 --ntasks-per-node=24 --cpus-per-task=2

#SBATCH --mail-type=END

#SBATCH --mail-user=<your-email-address>

export OMP_NUM_THREADS=1

export MKL_NUM_THREADS=2

export MKL_DOMAIN_NUM_THREADS="MKL_BLAS=2"

export MKL_DYNAMIC="FALSE"

export KMP_AFFINITY=compact

cd $SLURM_SUBMIT_DIR

export DIRAC_TMPDIR=${CINECA_SCRATCH}

export DIRAC_MPI_COMMAND="srun -n $SLURM_NPROCS"

pam --inp=HF --mol=H2O

exit 0

Help and documentation:

Module Specific Help for /cineca/prod/opt/modulefiles/chem-phys/applications/dirac/21.1

Deadline:

01/01/2025

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Dirac