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VASP/en

The Vienna ab initio Simulation Package (VASP) is a computer program for atomic-scale materials modelling, e.g., electronic structure calculations and quantum mechanical molecular dynamics, from first principles. Reference: VASP website

Licensing

VASP can only be used by research groups that have been licenced by the developers, VASP Software GmbH. Your PI (principal investigator, professor) must register at the VASP website and obtain a licence.

Once you have a licence, if you wish to use the prebuilt VASP binaries on Fir, Nibi, or Trillium, contact Technical support requesting access to VASP with the following information: * Include licence holder (your PI) information: * Name * Email address * Department and institution (university) * Include licence information: * Version of the VASP licence (VASP version 4 or version 5) * Licence number * Provide an updated list of who is allowed to use your VASP licence. For example, forward to us the most recent email from the VASP licence administrator that contains the list of licenced users.

If you are licenced for version 5, you may also use version 4, but a version 4 licence does not permit you to use version 5. The same applies for version 6; if you are licenced for version 6, you may also use versions 5 and 4.

You may also choose to install VASP yourself, according to the terms of your licence. See Building VASP yourself below.

Why?

VASP Software GmbH will only grant licences to groups that are employed by a single legal entity, which is incompatible with our operational model. We have tried to negotiate an agreement with the licensor which would let us install the software everywhere on our infrastructure, but without success. Please read the terms of your own licence, as you are likely subject to the same restriction. This limits the support we can offer to users who need help installing the software.

Simon Fraser University, the University of Waterloo, and the University of Toronto own Fir, Nibi, and Trillium, respectively, and have licences with VASP. Some of their employees are therefore allowed to install specific versions of VASP on those clusters and provide limited support.

Using Prebuilt VASP

To load prebuilt VASP on Fir and Nibi, please do the following:

For vasp/5.4.4 

module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0
module load vasp/5.4.4
For vasp/6.4.2 
module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0
module load vasp/6.4.2

  1. Run module spider vasp to see which versions are available.
  2. Choose your version and run module spider vasp/<version> to see which dependencies you need to load for this particular version.
  3. Load the dependencies and the VASP module, for example: 
    module load StdEnv/2023 intel/2023.2.1 intelmpi/2021.9.0
module load vasp/6.4.2
    See Using modules for more information.

To use VASP on Trillium, modules may be loaded as follows:

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

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 general usage of Trillium, please see the Trillium Quickstart page.

Pseudopotential Files

All pseudopotentials have been downloaded from the official VASP website and untarred. They are all located in $EBROOTVASP/pseudopotentials/ on Cedar and Graham and can be accessed once the VASP module is loaded.

Executable Programs

For VASP-4.6, executable files are: * vasp for standard NVT calculations with non-gamma k-points * vasp-gamma for standard NVT calculations with only gamma points * makeparam to estimate how much memory is required to run VASP for a particular cluster

For VASP-5.4.1, 5.4.4 and 6.1.0 (without CUDA support), executable files are: * vasp_std for standard NVT calculations with non-gamma k-points * vasp_gam for standard NVT calculations with only gamma points * vasp_ncl for NPT calculations with non-gamma k-points

For VASP-5.4.4 and 6.1.0 (with CUDA support), executable files are: * vasp_gpu for standard NVT calculations with gamma and non-gamma k-points * vasp_gpu_ncl for NPT calculations with gamma and non-gamma k-points

Two extensions have also been incorporated: * Transition State Tools * VASPsol

If you need a version of VASP that does not appear here, you can either build it yourself (see below) or write to us and ask that it be built and installed.

VASP-GPU

VASP-GPU executable files run on both GPUs and CPUs of a node. Fundamentally, GPU-based calculations are significantly more resource-intensive than CPU-based calculations; therefore, we highly recommend performing a benchmark using one or two GPUs to ensure maximum performance. A benchmark of a Si crystal containing 256 Si-atoms in the simulation box showed the following: performance for GPU=1,2 and CPU=1 was more than 5 times better compared to GPU=0 and CPU=1. However, a comparison of calculations with GPU=1 and GPU=2 indicated that there was not much performance gain from GPU=1 to GPU=2. In fact, GPU utilization for GPU=2 was around 50% in our monitoring system. Therefore, we recommend users to first perform a benchmark like this for their own system to ensure they are not wasting any computer resources.

Example of a VASP Job Script

The following is a job script to run VASP in parallel using the Slurm job scheduler:

vasp_job.sh
#!/bin/bash
#SBATCH --account=<ACCOUNT>
#SBATCH --ntasks=4             # number of MPI processes
#SBATCH --mem-per-cpu=1024M    # memory
#SBATCH --time=0-00:05         # time (DD-HH:MM)
module load intel/2020.1.217  intelmpi/2019.7.217 vasp/<VERSION>
mpirun <VASP>
  • The above job script requests four CPU cores and 4096MB memory (4x1024MB).
  • <ACCOUNT> is a Slurm account name; see Accounts and projects to know what to enter there.
  • <VERSION> is the number for the VASP version you want to use: 4.6, 5.4.1, 5.4.4 or 6.1.0.
  • Use module spider vasp/<VERSION> to see how you can change this particular version.
  • <VASP> is the name of the executable. Refer to section Executable programs above for the executables you can select for each version.
vasp_gpu_job.sh
#!/bin/bash
#SBATCH --account=<ACCOUNT>
#SBATCH --cpus-per-task=1      # number of CPU processes
#SBATCH --gres=gpu:p100:1      # Number of GPU type:p100 (valid type only for cedar)
#SBATCH --mem=3GB              # memory
#SBATCH --time=0-00:05         # time (DD-HH:MM)
module load intel/2020.1.217  cuda/11.0  openmpi/4.0.3 vasp/<VERSION>
mpirun <VASP>
  • The above job script requests one CPU core and 1024MB memory.
  • The above job script requests one GPU type p100 which is only available on Cedar. For other clusters, please see the GPU types available.
  • The above job uses srun to run VASP.

VASP uses four input files named as INCAR, KPOINTS, POSCAR, POTCAR. It is best to prepare VASP input files in a separate directory for each job. To submit the job from that directory, use: 

sbatch vasp_job.sh

If you do not know how much memory you need for your job, prepare all your input files and then run makeparam in an interactive job submission. Then use the result as required memory for the next run. However, for a more accurate estimate for future jobs, check the maximum stack size used by completed jobs and use this as the memory requirement per processor for the next job.

If you want to use 32 or more cores, please read about whole-node scheduling.

Building VASP Yourself

If you are licenced to use VASP and have access to VASP source code, you can install various versions of VASP in your /home directory on all our clusters using the following EasyBuild commands.

`eb -f [RECIPE NAME] --sourcepath=[SOURCEPATH]`

where [SOURCEPATH] is the directory containing the VASP source code and [RECIPE NAME] is the name of the recipe. The first tab of the table below shows the list of available recipes along with the corresponding required source files. In this table, VTSTtools and VASPsol are Transition State Tools and VASPsol extensions respectively. The second tab of this table shows the list of the libraries that are included in VASP. You may download the source code from the VASP website. Running the command will take some time, perhaps more than an hour. Once it is done, you will be able to load and run VASP using module commands just as explained above in Using Prebuilt VASP.

Alternatively, to build a custom version of VASP, please see Installing software in your home directory and Installing VASP 5 or Installing VASP 6.

Recipe Name Version Environment Source file CPU/GPU VTSTtools VASPsol
VASP-5.4.4-iimpi-2020a.eb 5.4.4 StdEnv/2020 vasp.5.4.4.pl2.tgz CPU yes yes
VASP-6.1.2-iimpi-2020a.eb 6.1.2 StdEnv/2020 vasp.6.1.2_patched.tgz CPU yes yes
VASP-6.2.1-iimpi-2020a.eb 6.2.1 StdEnv/2020 vasp.6.2.1.tgz CPU yes yes
VASP-6.3.0-iimpi-2020a.eb 6.3.0 StdEnv/2020 vasp.6.3.0.tgz CPU yes yes
VASP-6.3.1-iimpi-2020a.eb 6.3.1 StdEnv/2020 vasp.6.3.1.tgz CPU yes yes
VASP-5.4.4-iimpi-2023a.eb 5.4.4 StdEnv/2023 vasp.5.4.4.pl2.tgz CPU yes yes
VASP-6.4.2-iimpi-2023a.eb 6.4.2 StdEnv/2023 vasp.6.4.2.tar CPU yes yes
VASP-6.4.3-iimpi-2023a.eb 6.4.3 StdEnv/2023 vasp.6.4.3.tar CPU yes yes
VASP-6.5.0-iimpi-2023a.eb 6.5.0 StdEnv/2023 vasp.6.5.0.tgz CPU No No
VASP-6.5.1-iimpi-2023a.eb 6.5.1 StdEnv/2023 vasp.6.5.1.tgz CPU No No
Recipe Name Wannier Function Beef HDF5 LibXC ELPA Libmbd dft4
VASP-5.4.4-iimpi-2020a.eb Yes Yes No No No No No
VASP-6.1.2-iimpi-2020a.eb Yes Yes No No No No No
VASP-6.2.1-iimpi-2020a.eb Yes Yes No No No No No
VASP-6.3.0-iimpi-2020a.eb Yes Yes Yes Yes No No No
VASP-6.3.1-iimpi-2020a.eb Yes Yes Yes Yes No No No
VASP-6.4.2-iimpi-2023a.eb Yes Yes Yes Yes No No No
VASP-6.4.3-iimpi-2023a.eb Yes Yes Yes Yes No No Yes
VASP-6.5.0-iimpi-2023a.eb Yes Yes Yes Yes Yes Yes Yes
VASP-6.5.1-iimpi-2023a.eb Yes Yes Yes Yes Yes Yes Yes
  • Getting Started guide from the developers' website.
  • py4vasp is a Python interface to extract data from VASP calculations.