Description

The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. The basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree-Fock exchange (e.g. HSE, PBE0 or B3LYP), many-body perturbation theory (the GW method) and dynamical electronic correlations within the random phase approximation (RPA) and MP2.

More information

- Homepage https://www.vasp.at/

Available Versions of VASP

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for VASP

If you need support in using this software or example job scipts please contact pc2-support@uni-paderborn.de.

Using VASP on PC2 HPC Systems: License Conditions

Due to licensing reasons, we are not allowed to install a VASP version for everyone to use on our clusters. As a workaround, we offer wrappers to build VASP conveniently and guide below. All you need is your VASP source code.

You can get a VASP license for your work group from VASP via https://www.vasp.at/sign_in/registration_form/.

Noctua 1

VASP 5.4.4

In case you need the wannier90-plugin (wannier90 2.1), then please load chem/VASP/5.4.4_wannier90-builder-for-... instead of chem/VASP/5.4.4-builder-for-... before building VASP and in every job script.

Follow the steps to build VASP:

1. Load one of the modules above that matches your VASP version, e.g. 5.4.4-builder-for-intel-2021b with module load chem/VASP/5.4.4-builder-for-intel-2021b

2. Put your VASP source code in a directory. Please note that the subdirectory build of your VASP-directory and an existing makefile.include will be overwritten.

3. Run build_VASP.sh DIR where DIR is the path to the directory with the VASP source code.

4. Get a coffee.

5. You can use the VASP version now in a job script like

   #!/bin/bash #SBATCH -N 1 #SBATCH --ntasks-per-node=40 #SBATCH -t 2:00:00 #SBATCH --exclusive module reset module load chem/VASP/5.4.4-builder-for-intel-2021b DIR="" #path to the VASP directory as used above srun $DIR/bin/vasp_std

If you need instructions or scripts for VASP with plugins, please let us know at pc2-support@uni-paderborn.de.

Performance Recommendations

• Since most VASP calculations are very demanding on the memory bandwidth, we recommend using nodes exclusively.

• Some VASP calculations (e.g. GW and BSE) can be very memory hungry. If the memory of normal compute nodes (192 GB on Noctua 1) is insufficient, then use the largemem-nodes on Noctua 2 (1 TB) or the huge-mem nodes of Noctau 2 (2 TB).

VASP 6.3/6.4

Please note:

• all builders for VASP 6.3/6.4 include HDF5 and Wannier90 3.1.0

• Available VASP builders are listed in the table above. Please note that you can usually also use a VASP builder from a different VASP version, e.g., 6.3.2-builder-for-foss-2022a for building for VASP 6.4.2.

• They use the following components:

Follow the steps to build VASP:

1. Load one of the modules above that matches your VASP version, e.g. 6.3.2-builder-for-foss-2022a with module load chem/VASP/6.3.2-builder-for-foss-2022a

2. Put your VASP source code in a directory. Please note that the subdirectory build of your VASP-directory and an existing makefile.include will be overwritten.

3. Run build_VASP.sh DIR where DIR is the path to the directory with the VASP source code.

4. Get a coffee.

5. You can use the VASP version now in a job script like
   For CPUs:

   #!/bin/bash #SBATCH -N 1 #SBATCH --ntasks-per-node=NUMBER OF MPI RANKS PER NODE #SBATCH --cpus-per-task=NUMBER OF THREADS PER MPI RANK #SBATCH -t 2:00:00 export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK module reset module load chem/VASP/6.3.2-builder-for-foss-2022a DIR="" #path to the VASP directory as used above srun $DIR/bin/vasp_std

Please note:

• The product of the number of MPI ranks per node (ntasks-per-node) and the number of OpenMP threads per rank (cpus-per-task) is the number of allocated CPU cores per node. For a full node of Noctua 1 this product should equal 40 because there are 40 physical cpu-cores per node.

Noctua 2

VASP 5.4.4

Available VASP builders are listed in the table above. They use the following components:

Follow the steps to build VASP:

1. Load one of the modules above that matches your VASP version, e.g. 5.4.4-builder-for-intel-2021b with module load chem/VASP/5.4.4-builder-for-intel-2021b

2. Put your VASP source code in a directory. Please note that the subdirectory build of your VASP-directory and an existing makefile.include will be overwritten.

3. Run build_VASP.sh DIR where DIR is the path to the directory with the VASP source code.

4. Get a coffee.

5. You can use the VASP version now in a job script like
   

   #!/bin/bash #SBATCH -N 1 #SBATCH --ntasks-per-node=128 #SBATCH -t 2:00:00 #SBATCH --exclusive module reset module load chem/VASP/5.4.4-builder-for-intel-2021b DIR="" #path to the VASP directory as used above srun $DIR/bin/vasp_std

If you need instructions or scripts for VASP with plugins, please let us know at pc2-support@uni-paderborn.de.

VASP 6.3/6.4

Please note:

• all builders for VASP 6.3/6.4 include HDF5 and Wannier90 3.1.0

• Available VASP builders are listed in the table above. Please note that you can usually also use a VASP builder from a different VASP version, e.g., 6.3.2-builder-for-foss-2022a for building for VASP 6.4.2.

• They use the following components:

Follow the steps to build VASP:

1. Load one of the modules above that matches your VASP version, e.g. 6.3.2-builder-for-foss-2022a with module load chem/VASP/6.3.2-builder-for-foss-2022a

2. Put your VASP source code in a directory. Please note that the subdirectory build of your VASP-directory and an existing makefile.include will be overwritten.

3. Run build_VASP.sh DIR where DIR is the path to the directory with the VASP source code.

4. Get a coffee.

5. You can use the VASP version now in a job script like
   For CPUs:

   #!/bin/bash #SBATCH -N 1 #SBATCH --ntasks-per-node=NUMBER OF MPI RANKS PER NODE #SBATCH --cpus-per-task=NUMBER OF THREADS PER MPI RANK #SBATCH -t 2:00:00 export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK module reset module load chem/VASP/6.3.2-builder-for-foss-2022a DIR="" #path to the VASP directory as used above srun $DIR/bin/vasp_std

Please note:

• The product of the number of MPI ranks per node (ntasks-per-node) and the number of OpenMP threads per rank (cpus-per-task) is the number of allocated CPU cores per node. For a full node of Noctua 2 this product should equal 128 because there are 128 physical cpu-cores per node.

With GPUs (Nvidia A100): (example for using one GPU)

#!/bin/bash
#SBATCH -N 1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=32
#SBATCH --partition=gpu
#SBATCH --gres=gpu:a100:1
#SBATCH -t 2:00:00

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK

module reset
module load chem/VASP/6.3.2-builder-for-NVHPC-22.11
DIR="" #path to the VASP directory as used above
mpirun --bind-to none $DIR/bin/vasp_std

Please note:

• The mpirun --bind-to none is currently a workaround for an issue with UCX in the NVHPC-SDK. We are working on a better solution.

• Only one MPI-rank per GPU is possible, i.e., ntasks-per-node should equal gres=gpu:a100:.

• The recommendation is to set KPAR to the number of GPUs. NSIM choose larger than in the CPU-case to get a good performance. See also the hints on the VASP wiki.

General Performance Recommendations

• Since most VASP calculations are very demanding on the memory bandwidth, we recommend using nodes exclusively.

• Some VASP calculations (e.g. GW and BSE) can be very memory hungry. If the memory of normal compute nodes (256 GB on Noctua 2) is not sufficient, then use the largemem-nodes (1 TB) or the hugemem-node (2 TB).

• Adapt parameters like NPAR, NCORE, and KPAR to your calculation, see also https://www.vasp.at/wiki/index.php/Performance_issues,_try_NCORE,_KPAR,_ALGO,_LREAL

• For VASP >=6: The newer VASP versions support OpenMP threading in addition to MPI parallelization. You can speed up your calculation by trying different numbers of threads per MPI rank, e.g. 32 MPI ranks per node and 4 threads per MPI rank.