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.
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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 Noctau 2 (2 TB).
VASP 6.3/6.
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4
Please note:
all builders for VASP 6.3/6.2 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 |
6.3.2-builder-for-intel-2022a | intel-2022.1.0 | MKL-2022.1.0 | IntelMPI 2021.6 | yes | no |
Follow the steps to build VASP:
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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 |
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 |
5.4.4_wannier90-builder-for-intel-2022.00 | intel-2022.1.0 | MKL-2022.1.0 | IntelMPI 2021.6 |
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 6.3/6.
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4
Please note:
all builders for VASP 6.3/6.2 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 |
6.3.2-builder-for-foss-2022a_aocl | gcc-11.3.0 | AOCL-4.0.0 | OpenMPI 4.1.4 | yes | no |
6.3.2-builder-for-intel-2022.00 | intel-2022.1.0 | MKL-2022.1.0 | IntelMPI 2021.6 | yes | no |
6.3.2-builder-for-NVHPC-22.11 | NVHPC-22.11 | NVHPC-22.11 | OpenMPI 3.1.5 (CUDA aware) | yes | yes |
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 | no |
Follow the steps to build VASP:
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