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
#SBATCH --cpus-per-task=32

module load PDC/22.06
module load veloxchem/1.0rc3

export OMP_NUM_THREADS=16
export OMP_PLACES=cores
export SRUN_CPUS_PER_TASK=$SLURM_CPUS_PER_TASK

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.