Available Versions of VASP
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Version
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Module
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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-NVHPCintel-222022.11_mkl00 | chem/VASP/6.3.2-builder-for-NVHPCintel-222022.11_mkl00 | Noctua 2 |
6.3.2-builder-for-NVHPCintel-22.112022a | chem/VASP/6.3.2-builder-for-NVHPCintel-22.112022a | Noctua 21 |
6.3.2-builder-for-intelfoss-2022a_mkl | chem/VASP/6.3.2-builder-for-intelfoss-2022a_mkl | Noctua 1, Noctua 2 |
6.3.2-builder-for-intel-2022.00foss-2022a_aocl | chem/VASP/6.3.2-builder-for-intel-2022.00foss-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-fossNVHPC-2022a22.11_aoclmkl | chem/VASP/6.3.2-builder-for-fossNVHPC-2022a22.11_aoclmkl | Noctua 2 |
6.3.2-builder-for-fossNVHPC-2022a22.11 | chem/VASP/6.3.2-builder-for-fossNVHPC-2022a22.11 | 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 |
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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:
all builders for VASP 6.3.2 include HDF5 and Wannier90 3.1.0
Available VASP builders are listed in the table above. 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:
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
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:
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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:
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Builder
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Compiler
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BLAS
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MPI
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-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 |
5.4.4_wannier90-builder-for-foss-2022a | gcc-11.3.0 | OpenBLAS-0.3.20 | OpenMPI 4.1. |
4 | |||
5.4.4_wannier90-builder-for-foss-2022a_mkl | gcc-11.3.0 | MKL-2022.2.1 | OpenMPI 4.1 |
.4 |
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:
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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:
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.
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Available VASP builders are listed in the table above. They use the following components:
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Builder
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Compiler
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BLAS
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MPI
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Threading (OMP)
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GPU support
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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 |
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 |
yes
no
.6 | yes | no |
6.3.2-builder-for-NVHPC-22. |
NVHPC-22.11
NVHPC-22.11
OpenMPI 3.1.5 (CUDA aware)
yes
yes
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
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:
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