VASP
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scalematerials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,from first principles.
Available modules
The overview below shows which VASP installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using VASP, load one of these modules using a module load command like:
1 | |
(This data was automatically generated on Thu, 15 May 2025 at 12:00:14 EDT)
| neoverse_v1 | generic | zen2 | zen3 | zen4 | haswell | skylake_avx512 | |
|---|---|---|---|---|---|---|---|
| Grace Nodes | everywhere (except Grace nodes) | amd20 | amd22 | amd24 | intel16 | intel18,amd20-v100,amd21,intel21 | |
| VASP/6.2.1-nvofbf-2023.07-OpenMP | - | - | x | x | x | - | x |
| VASP/6.2.1-nvofbf-2023.07-CUDA-12.1.1 | - | - | x | x | x | - | x |
| VASP/6.2.1-nvofbf-2022.07-OpenMP | - | x | - | - | - | x | - |
| VASP/6.2.1-nvofbf-2022.07-CUDA-11.7.0 | - | - | - | - | - | - | x |