...
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 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.
...
No site license possible. Has to be done by each user group. We provide build-scriptsbuildscripts. Apply for a license: https://doku.pc2.uni-paderborn.de/pages/1902360/Licensed+Software
...
Version | Module | Available on |
|---|---|---|
6.4.23-builder-for-intelfoss-2023a2023b | chem/VASP/6.4.23-builder-for-intelfoss-2023a2023b | Noctua 2 |
6.34.2-builder-for-NVHPC-22.11_mklintel-2023a | chem/VASP/6.34.2-builder-for-NVHPC-22.11_mklintel-2023a | Noctua 2 |
6.34.2-builder-for-NVHPCintel-22.112022a | chem/VASP/6.34.2-builder-for-NVHPCintel-22.112022a | Noctua 21 |
6.34.2-builder-for-intelfoss-2023b | chem/VASP/6.4.2-builder-for-foss-2023b | Noctua 1, Noctua 2 |
6.4.2-builder-for-foss-2022a | chem/VASP/6.34.2-builder-for-intelfoss-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-fossintel-2022a_mkl | chem/VASP/6.3.2-builder-for-fossintel-2022a_mkl | Noctua 1, Noctua 2 |
6.3.2-builder-for-foss-2022a_aoclmkl | chem/VASP/6.3.2-builder-for-foss-2022a_aocl2022a_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 |
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-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 |
...
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:
...