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VASP is an MPI-parallel application. We recommend to use mpirun as the job starter for VASP. The environment module providing the mpirun command associated with a particular VASP installation needs to be loaded ahead of the environment module for VASP.
| VASP Version | User Group | VASP Modulefile | Compute Partitions | MPI Requirement | CPU/GPU | Lise/Emmy | Supported Features |
|---|---|---|---|---|---|---|---|
| 5.4.4 with patch 16052018 | vasp5_2 | vasp/5.4.4.p1 | CentOS 7 | impi/2019.5 |  /  | / | |
| 6.4.1 | vasp6 | vasp/6.4.1 | CentOS 7 | impi/2021.7.1 | / | / | OpenMP, HDF5, Wannier90, Libxc |
| 6.4.2 | vasp6 | vasp/6.4.2 | CentOS 7 | impi/2021.7.1 | / | / | OpenMP, HDF5, Wannier90, Libxc, DFTD4 van-der-Waals functional |
| 6.4.3 | vasp6 | vasp/6.4.3 | Rocky Linux 9 | impi/2021.13 | / | / | OpenMP, HDF5, Wannier90, Libxc, DFTD4 van-der-Waals functional, libbeef |
| 6.4.1 | vasp6 | vasp/6.4.1 | GPU A100 | nvhpc-hpcx/23.1 |
|
| OpenMP, HDF5, Wannier90 |
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