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/23.12
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.