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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-foss-2022a_aocl-NVHPC-22.11_mkl | Noctua 2 |
6.3.2-builder-for-fossNVHPC-2022a22.11 | chem/VASP/6.3.2-builder-for-fossNVHPC-2022aNoctua 1, 22.11 | 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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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 |
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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