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N.B.: VASP version 6.x has been compiled with support for OpenMP, HDF5, and Wannier90. The CPU version versions additionally supports Libxc. The , and the version 6.4.2 supports additionally includes the DFTD4 van-der-Waals functional as well.
Executables
Our installations of VASP comprise the regular executables (vasp_std, vasp_gam, vasp_ncl) and, optionally, community driven modifications to VASP as shown in the table below. They are available in the directory added to the PATH environment variable by one of the vasp environment modules.
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In the following example, we show a job script that will run on the Nvidia A100 GPU nodes (Berlin). Per default, VASP will use one GPU per MPI task. If you plan to use 4 GPUs per node, you need to set 4 MPI tasks per node. Then, set the number of OpenMP threads to 18 (because 4x18=72 which is the number of CPU cores on these nodes) to speed up your calculation. This, however, also requires proper process pinning.
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