How to use VeloxChem

Software
Version
Cluster
VeloxChem
1.0rc3
Dardel

This is a release candidate of VeloxChem 1.0.

For a list of features in VeloxChem, see VeloxChem homepage.

Running VeloxChem

Here is an example of a job script

#!/bin/bash

#SBATCH -A XXXX-X-XX
#SBATCH -J my_vlx_job
#SBATCH -t 01:00:00
#SBATCH -p main

#SBATCH --nodes=2
#SBATCH --ntasks-per-node=8

module load PDC/21.11
module load veloxchem/1.0rc3

export OMP_NUM_THREADS=16
export OMP_PLACES=cores

srun vlx myjob.inp myjob.out

Disclaimer

PDC takes no responsibility for the correctness of results produced with the binaries. Always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.