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Available Versions of VASP

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Version

...

Module

...

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.

Restricted use

No site license possible. Has to be done by each user group. We provide buildscripts. Apply for a license: https://doku.pc2.uni-paderborn.de/pages/1902360/Licensed+Software

More information

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

Available Versions of VASP

Version

Module

Available on

6.4.3-builder-for-foss-2023b

chem/VASP/6.4.3-builder-for-foss-2023b

Noctua 2

6.4.2-builder-for-intel-2023a

chem/VASP/6.4.2-builder-for-intel-2023a

Noctua 2

6.4.2-builder-for-intel-2022a

chem/VASP/6.4.2-builder-for-intel-2022a

Noctua 1

6.4.2-builder-for-foss-2023b

chem/VASP/6.4.2-builder-for-foss-2023b

Noctua 1, Noctua 2

6.4.2-builder-for-foss-2022a

chem/VASP/6.4.2-builder-for-foss-2022a

Noctua 1

6.3.2-builder-for-

NVHPC

intel-

22

2022.

11_mkl

00

chem/VASP/6.3.2-builder-for-

NVHPC

intel-

22

2022.

11_mkl

00

Noctua 2

6.3.2-builder-for-

NVHPC

intel-

22.11

2022a

chem/VASP/6.3.2-builder-for-

NVHPC

intel-

22.11

2022a

Noctua

2

1

6.3.2-builder-for-

intel

foss-2022a_mkl

chem/VASP/6.3.2-builder-for-

intel

foss-2022a_mkl

Noctua 1, Noctua 2

6.3.2-builder-for-

intel-2022.00

foss-2022a_aocl

chem/VASP/6.3.2-builder-for-

intel-2022.00

foss-2022a_aocl

Noctua 2

6.3.2-builder-for-foss-2022a

_mkl

chem/VASP/6.3.2-builder-for-foss-2022a

_mkl

Noctua 1, Noctua 2

6.3.2-builder-for-

foss

NVHPC-

2022a

22.11_

aocl

mkl

chem/VASP/6.3.2-builder-for-

foss

NVHPC-

2022a

22.11_

aocl

mkl

Noctua 2

6.3.2-builder-for-

foss

NVHPC-

2022a

22.11

chem/VASP/6.3.2-builder-for-

foss

NVHPC-

2022a

22.11

Noctua

1, Noctua

2

5.4.4_wannier90-builder-for-intel-2022.00

chem/VASP/5.4.4_wannier90-builder-for-intel-2022.00

Noctua 2

5.4.4_wannier90-builder-for-intel-2021b

chem/VASP/5.4.4_wannier90-builder-for-intel-2021b

Noctua 1, Noctua 2

5.4.4_wannier90-builder-for-foss-2022a_mkl

chem/VASP/5.4.4_wannier90-builder-for-foss-2022a_mkl

Noctua 2

5.4.4_wannier90-builder-for-foss-2022a_aocl

chem/VASP/5.4.4_wannier90-builder-for-foss-2022a_aocl

Noctua 2

5.4.4_wannier90-builder-for-foss-2022a

chem/VASP/5.4.4_wannier90-builder-for-foss-2022a

Noctua 2

5.4.4-builder-for-intel-2021b

chem/VASP/5.4.4-builder-for-intel-2021b

Noctua 1, Noctua 2

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

...

  • 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 Ncotau 2 (2 TB).

VASP 6.3.2

Please note:

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:

Builder

Compiler

BLAS

MPI

Threading (OMP)

GPU support

Runtime for CuC_vdW benchmark on a single node

6.3.2-builder-for-foss-2022a

gcc-11.3.0

OpenBLAS-0.3.20

OpenMPI 4.1.4

yes

no

582.5 s (4 threads per rank, NCORE=4)

6.3.2-builder-for-foss-2022a_mkl

gcc-11.3.0

MKL-2022.2.1

OpenMPI 4.1.4

yes

no

554.3 s (4 threads per rank, NCORE=4)

no

6.3.2-builder-for-intel-2022a

intel-2022.1.0

MKL-2022.1.0

IntelMPI 2021.6

yes

no

532.1 s (4 threads per rank, NCORE=4)

Follow the steps to build VASP:

...

  • 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:

...

Builder

...

Compiler

...

BLAS

...

MPI

...

  • -cores per node.

Noctua 2

VASP 5.4.4

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

Builder

Compiler

BLAS

MPI

5.4.4-builder-for-intel-2021b

intel-2021.4.0

MKL-2021.4.0

IntelMPI 2021.4.0

279.8 s (NCORE=8)

5.4.4_wannier90-builder-for-intel-2021b

intel-2021.4.0

MKL-2021.4.0

IntelMPI 2021.4.0

277.7 s (NCORE=8)

5.4.4_wannier90-builder-for-foss-2022a

gcc-11.3.0

OpenBLAS-0.3.20

OpenMPI 4.1.

4294.9 s (NCORE=8)

4

5.4.4_wannier90-builder-for-foss-2022a_mkl

gcc-11.3.0

MKL-2022.2.1

OpenMPI 4.1

.4296

.4

s (NCORE=8)

5.4.4_wannier90-builder-for-foss-2022a_aocl

gcc-11.3.0

AOCL-4.0.0

OpenMPI 4.1.4

296.6 s (NCORE=8)

5.4.4_wannier90-builder-for-intel-2022.00

intel-2022.1.0

MKL-2022.1.0

IntelMPI 2021.6

277.8 s (NCORE=8)

Follow the steps to build VASP:

...

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

VASP 6.3.2

Please note:

...

.

...

...

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

...

Builder

...

Compiler

...

BLAS

...

MPI

...

Threading (OMP)

...

GPU support

...

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:

Builder

Compiler

BLAS

MPI

Threading (OMP)

GPU support

6.3.2-builder-for-foss-2022a

gcc-11.3.0

OpenBLAS-0.3.20

OpenMPI 4.1.4

yes

no

256.8 s (8 threads per rank, NCORE=4)

6.3.2-builder-for-foss-2022a_mkl

gcc-11.3.0

MKL-2022.2.1

OpenMPI 4.1.4

yes

no

249.9 s (8 threads per rank, NCORE=4)

6.3.2-builder-for-foss-2022a_aocl

gcc-11.3.0

AOCL-4.0.0

OpenMPI 4.1.4

yes

no

244.3 s (8 threads per rank, NCORE=4)

6.3.2-builder-for-intel-2022.00

intel-2022.1.0

MKL-2022.1.0

IntelMPI 2021

.6

yes

no

253.0 s (8 threads per rank, NCORE=4)

.6

yes

no

6.3.2-builder-for-NVHPC-22.

11

NVHPC-22.11

NVHPC-22.11

OpenMPI 3.1.5 (CUDA aware)

yes

yes

224.8 s (one NVIDIA A100, 32 threads per GPU, NSIM=4, NCORE=4)
132.0 s (two NVIDIA A100, 32 threads per GPU, NSIM=4, NCORE=4)
99.7 s (three NVIDIA A100, 32 threads per GPU, NSIM=4, NCORE=4)
89.8 s (four NVIDIA A100, 32 threads per GPU, NSIM=4, NCORE=4)

11

NVHPC-22.11

NVHPC-22.11

OpenMPI 3.1.5 (CUDA aware)

yes

yes

6.3.2-builder-for-NVHPC-22.11_mkl

NVHPC-22.11

MKL-2022.1.0

OpenMPI 3.1.5 (CUDA aware)

yes

yes

6.4.2-builder-for-intel-2023a

intel-2023.1.0

MKL-2023.1.0

IntelMPI 2021.9.1

yes

yes

s (one NVIDIA A100, 32 threads per GPU, NSIM=4, NCORE=4)
126.3 s (two NVIDIA A100, 32 threads per GPU, NSIM=4, NCORE=4)
92.8 s (three NVIDIA A100, 32 threads per GPU, NSIM=4, NCORE=4)
78.5 s (four NVIDIA A100, 32 threads per GPU, NSIM=4, NCORE=4)

no

6.4.3-builder-for-foss-2023b

gcc-13.2.0

OpenBLAS-0.3.24

OpenMPI 4.1.6

yes

no

Follow the steps to build VASP:

...