The Vienna Ab initio Simulation Package is an atomic-scale materials modelling program, (electronic structure calculations, from first principles). It is available through both the Trillium and Alliance (formerly Compute Canada) software stacks.

Licensing

To start, we at SciNet don't have a site license, and we are not able to provide VASP on Trillium through CVMFS (CCEnv). If you want to run VASP on SciNet systems you or your PI must already have your own license from your UofT department or institution. This way we can make arrangements to honor that license on our systems.

To use the pre-built VASP binaries on Trillium, you must first write to the Alliance (formerly Compute Canada) support requesting access to VASP with the following information:

Include license holder (your PI) information:
1. Name
2. Email address
3. Department and institution (university).
Include license information:
1. Indicate the version of VASP license (VASP version 6 or version 5).
2. The license number.

If you are licensed for version 6 you may also use version 5, but a version 5 license does not permit you to use version 6.

Available modules

vasp/5.4.1-mods-mch-vtst
vasp/5.4.4
vasp/5.4.4-mnvfm
vasp/5.4.4.pl2-vaspsol
vasp/6.3.2-vtst-vaspsol
vasp/6.4.2
vasp/6.4.2-gpu

Running using the Trillium installation

Because VASP is commercial software it is hidden in the Trillium software stack by default. To see which modules are available, perform the following steps from a Trillium login node.

module use /opt/software/commercial/modules
module spider vasp

Membership in this group is administered by the Alliance (formerly Compute Canada). See the licensing section above. Module should be loaded as follows:

For vasp/6.4.2:

module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0 hdf5/1.14.2
module use /opt/software/commercial/modules
module load vasp/6.4.2

For vasp/5.4.4:

module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0 
module load imkl/2023.2.0 
module use /opt/software/commercial/modules 
module load vasp/5.4.4

VASP 6.4.2 on Trillium CPU

Example submission script for a job running on 1 nodes, with max walltime of 11 hours:

#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=192
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_cpu_test

module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0 hdf5/1.14.2
module use /opt/software/commercial/modules
module load vasp/6.4.2

mpirun vasp_std

Further customization of the script can be found at the OnDemand portal.

Running VASP on Trillium GPU

Module should be loaded as follows:

module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

VASP 6.4.2 on Trillium GPU

Example submission script for a job running on 1 nodes, with max walltime of 11 hours:

#!/bin/bash
#SBATCH --nodes=1
#SBATCH --gpus-per-node=1
#SBATCH --ntasks=1
#SBATCH --time=11:00:00
#SBATCH --job-name=vasp_gpu_test

module load StdEnv/2023 nvhpc/25.1 cuda/12.6 nccl/2.26.2 imkl/2023.2.0 hdf5/1.14.5
module use /opt/software/commercial/modules
module load vasp/6.4.2-gpu

mpirun vasp_std

Further customization of the script can be found at the OnDemand portal.

VASP uses four input files: INCAR, KPOINTS, POSCAR, POTCAR. It is best to prepare VASP input files in a separate directory for each job.

VASP

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