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VASP

License information

Given the licensing conditions of VASP, users of VASP on LUMI need to provide their own license, but can use the provided EasyConfig files for the installation. See the user documentation that we provide.

User documentation

VASP (Vienna Ab Initio Simulation Package) is a popular software package for "atomic scale materials modelling from first principles". In general, it runs well on LUMI-C.

There is currently no version of VASP that can use the AMD GPUs in the GPU Early Access Platform or LUMI-G.

Installing VASP

We provide automatic installation scripts for several versions of VASP. In general, the installation procedure is described on the EasyBuild page. The step by step procedure to install VASP is:

  1. Download the VASP source code "vasp.6.5.0.tgz" from the VASP portal.
  2. Upload the file somewhere to your home directory on LUMI.
  3. Load the LUMI software environment: module load LUMI/24.03.
  4. Select the LUMI-C partition: module load partition/C.
  5. Load the EasyBuild module: module load EasyBuild-user.

Then, you can run the install command:

$ eb --sourcepath=<directory-where-the-VASP-source-is-stored> VASP-6.5.0-cpeGNU-24.03-build02.eb -r

The installation process is quite slow. It will take about 20 minutes, but afterwards, you will have a module called "VASP/6.5.0-cpeGNU-24.03-build02" installed in your home directory. Load the module to use it

$ module load VASP/6.5.0-cpeGNU-24.03-build02

The usual VASP binaries, vasp_std, vasp_gam etc. will now be in your PATH. Launch VASP via the Slurm scheduler, e.g. srun vasp_std. Please note that you must do module load LUMI/24.03 partition/C to see the VASP module in the module system. The same applies to the Slurm batch scripts which you send to the compute nodes.

You can see other versions of VASP that can be automatically installed in the same way by running the EasyBuild command

$ eb -S VASP

or by checking the list further down this page or by checking the LUMI-EasyBuild-contrib repository on GitHub directly.

We build the VASP executables with bindings to several external libraries activated: currently HDF5, Wannier90 and Libxc. A patch is also applied so the input files are opened read only to reduice the load on the parallel file system.

Description of the different VASP builds

There might be several installations of the same VASP version to choose from: build01, build02 etc. For various reasons, it is often necessary to compile VASP in different ways for different users, for example with certain extra packages or to apply specific patches for LUMI.

  • VASP-6.5.0-cpeGNU-24.03-build01.eb. VASP 6.5.0 release version built without any modifications. Passes the VASP test suite
  • VASP-6.5.0-cpeGNU-24.03-build02.eb. VASP 6.5.0 with POTCAR and HDF5 I/O patches. Passes the VASP test suite

Example batch scripts

A typical VASP batch job using 4 compute nodes and MPI only:

#!/bin/bash
#SBATCH -J GaAs512 
#SBATCH -N 4
#SBATCH --partition=small
#SBATCH -t 00:30:00
#SBATCH --mem=200G
#SBATCH --exclusive --no-requeue
#SBATCH -A project_XYZ
#SBATCH --ntasks-per-node=128
#SBATCH -c 1

export OMP_NUM_THREADS=1

module load LUMI/24.03 partition/C
module load VASP/6.5.0-cpeGNU-24.03-build02
srun vasp_std

A typical VASP batch job with MPI and 8 OpenMP threads per rank:

#!/bin/bash
#SBATCH -J GaAs512 
#SBATCH -N 4
#SBATCH --partition=small
#SBATCH -t 00:30:00
#SBATCH --mem=200G
#SBATCH --exclusive --no-requeue
#SBATCH -A project_XYZ
#SBATCH --ntasks-per-node=16
#SBATCH -c 8

export OMP_NUM_THREADS=8
export OMP_PLACES=cores
export OMP_PROC_BIND=close
export OMP_STACKSIZE=512m

module load LUMI/24.03 partition/C
module load VASP/6.5.0-cpeGNU-23.09-build02
srun vasp_std

Tuning recommendations

Note

Due to the restrictive license conditions imposed by the VASP group, which forbids sharing of any kind of benchmark numbers with anyone (including other licensed users!), we unfortunately cannot give detailed recommendations on the best way to run VASP.

  • In general, try increasing NCORE to 16-32, and NSIM to 32.

  • OpenMP works best with many threads, eg. OMP_NUM_THREADS=8. OpenMP works particularily well with exact exchange calculations.

  • It is best to run with all 128 processor cores per compute node if you can, but reducing the number of cores per compute node does not decrease performance as much as you might expect. That can be useful when you are constrained by memory and need more available memory per MPI rank. It is important to explicitly pin the MPI ranks to processor cores if you run with less than 128 cores per node.

  • If possible, use k-point parallelization KPAR up to the maxium number of k-points. It is often a good choice to use 1 compute node per k-point.

  • We generally recommend using VASP version 6 when possible, and not VASP 5. VASP 5 on LUMI exhibits some problems with disk I/O, jobs may appear to hang for several minutes at launch before all input files are read and the calculation begins.

  • The STOPCAR LABORT option should not be used on LUMI. Support for it is explicitly turned off in our build recipes as this function puts a lot of stress on the Lustre file system. Basically, at every step, all MPI ranks will check in the file system if the file exists and if so, also read it. This causes a very high load on the metadata servers. Most supercomputer centres with large clusters will disable this feature for that reason.

    Do not turn it on yourself, if you do and run VASP at scale your job will cause very heavy load on the metadata servers and likely will be killed by the sysadmins.

User-installable modules (and EasyConfigs)

Install with the EasyBuild-user module: 

eb <easyconfig> -r
To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider VASP/<version>.

EasyConfig:

Technical documentation

EasyBuild

The VASP EasyConfig files for LUMI are build upon those of the CSCS repository, with Makefiles specifically for LUMI.

6.4.1

  • build01

    • Some improvements to the Makefile, including stronger optimization and different HDF5 library compared to the 6.3.2 version

  • build02

    • Same improvements as for build01.

6.4.2

  • build01

    • Plain build with high optimization, but no source code modifications.

  • build02

    • A few patches to the source code to improve the disk I/O on LUMI which led to slow startup times. This is the recommended version.

6.4.3

  • build02 is a trivial port of build02 for VASP 6.4.2.

6.5.0

  • build01

    • Plain build with high optimization, but no source code modifications.

  • build02

    • A few patches to the source code to improve slow VASP startup times by improving the disk I/O on LUMI. This is the recommended version.

Archived EasyConfigs

The EasyConfigs below are additional easyconfigs that are not directly available on the system for installation. Users are advised to use the newer ones and these archived ones are unsupported. They are still provided as a source of information should you need this, e.g., to understand the configuration that was used for earlier work on the system.