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Available Versions of VASP

Version

Module

Available on

6.3.2-builder-for-NVHPC-22.11_mkl

chem/VASP/6.3.2-builder-for-NVHPC-22.11_mkl

Noctua 2

6.3.2-builder-for-NVHPC-22.11

chem/VASP/6.3.2-builder-for-NVHPC-22.11

Noctua 2

6.3.2-builder-for-intel-2022a

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

Noctua 1

6.3.2-builder-for-intel-2022.00

chem/VASP/6.3.2-builder-for-intel-2022.00

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-2022a_aocl

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

Noctua 2

6.3.2-builder-for-foss-2022a

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

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 Noctau 2 (2 TB).

VASP 6.3.2

Please note:

...

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

no582.5 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)

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:

...

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

Builder

Compiler

BLAS

MPIRuntime for CuC_vdW benchmark on a single node
Reference runtime of VASP 6.3.2 on AMD 7763: 296 s (source https://www.hpc.co.jp/library/wp-content/uploads/sites/8/2022/08/NVIDIA-VASP-updates-July-2022.pdf page 13)

5.4.4-builder-for-intel-2021b

intel-2021.4.0

MKL-2021.4.0

IntelMPI 2021.4.0

5.4.4_wannier90-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-intelfoss-2021b2022a

intelgcc-202111.43.0MKL

OpenBLAS-20210.43.020IntelMPI 2021.

OpenMPI 4.0277.7 s (NCORE=8)1.4

5.4.4_wannier90-builder-for-foss-2022a_mkl

gcc-11.3.0OpenBLAS

MKL-02022.32.201

OpenMPI 4.1.4

294.9 s (NCORE=8)

5.4.4_wannier90-builder-for-foss-2022a_mklaocl

gcc-11.3.0

MKLAOCL-20224.20.10

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 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

    Code Block
    #!/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

...

Builder

Compiler

BLAS

MPI

Threading (OMP)

GPU supportRuntime for CuC_vdW benchmark on a single node
Reference runtime on AMD 7763: 296 s (source https://www.hpc.co.jp/library/wp-content/uploads/sites/8/2022/08/NVIDIA-VASP-updates-July-2022.pdf page 13)

6.3.2-builder-for-foss-2022a

gcc-11.3.0

OpenBLAS-0.3.20

OpenMPI 4.1.4

yes

no

6.3.2-builder-for-foss-2022a_mkl

gcc-11.3.0OpenBLAS

MKL-02022.32.201

OpenMPI 4.1.4

yes

no

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

6.3.26.3.2-builder-for-foss-2022a_mklaocl

gcc-11.3.0

MKLAOCL-20224.20.10

OpenMPI 4.1.4

yes

no

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

6.3.2-builder-for-foss-2022a_aoclgcc-11.3intel-2022.00

intel-2022.1.0

AOCLMKL-42022.01.0OpenMPI 4.1.4

IntelMPI 2021.6

yes

no244.3 s (8 threads per rank, NCORE=4)

6.3.2-builder-for-intelNVHPC-202222.0011intel

NVHPC-2022.1.0MKL-202222.11

NVHPC-22.11

OpenMPI 3.1.0IntelMPI 2021.65 (CUDA aware)

yes

yes

no

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

6.3.2-builder-for-NVHPC-22.11_mkl

NVHPC-22.11NVHPC

MKL-222022.1.110

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)

6.3.2-builder-for-NVHPC-22.11_mkl

NVHPC-22.11

MKL-2022.1.0

OpenMPI 3.1.5 (CUDA aware)

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)

Follow the steps to build VASP:

...