VASP

VASP (Vienna Ab initio Simulation Package) is a software package for performing ab initio quantum mechanical calculations.

[!NOTE] VASP is only available to users with the appropriate license. Check the VASP website for licensing. Contact the CSCS service desk for license verification. Once verified, users are added to the vasp6 group, which allows access to prebuilt images and the source code.

Accessing VASP images

Failure

Describe access to images. Not yet finalized.

Usage

The default build of vasp includes MPI, HDF5, Wannier90 and OpenACC (on GH200 and A100 architectures). Start the uenv and load the vasp view:

uenv start ${path_to_vasp_image}
uenv view vasp

The vasp_std, vasp_gam and vasp_ncl executables are now available for use.

Build from source

Start the uenv and load the develop view:

uenv start ${path_to_vasp_image}
uenv view develop

This will ensure that compiler executables are in PATH. The appropriate makefile from the arch directory in the vasp source tree should be selected and link / include paths changed to use the /user-environment/env/develop prefix, where all required dependencies can be found. For example on GH200 and A100 architectures, select makefile.include.nvhpc_omp_acc and change the gpu flags to match the architecture. In this case -gpu=cc60,cc70,cc80,cuda11.0 to -gpu=cc80,cc90,cuda12.2 (depending on the included cuda version). After changing all include / link paths, compile VASP using make (only single thread build with is supported).