Using VASP

ASU is permitted to offer VASP binaries through use of the VASP Site Maintenance License. This means VASP can be readily used by registered VASP users for a wide variety of versions.

Membership to VASP group

Access to VASP binaries and potentials is limited to users part of the grp_vasp. Membership to this is granted to users who are named in the VASP portal as a registered VASP user. In addition, you may be granted access to this group as part of a temporary class invitation.

If you would like to request access to this group, please follow these steps:

• Ensure you are listed as a Named Registered User in the VASP.at Portal--see example below.
• Submit a ticket or reach out in Slack via rc-support to verify membership and to be added to the group.

Using VASP on Sol

Sol offers numerous already-compiled builds of VASP tailored specifically to leverage the capabilities of the AMD Epyc Architectures, GPU acceleration, and MPI interconnects.

In addition, builds with Wannier90 and HDF5 support are suffixed with _plus. Each VASP binary is named specifically for the capabilities it has:

Module Name	Optimized for:	MPI	Solvation	W90+HDF5
vasp/nvhpc-6.4.1-serial	Single or multiple GPUs, incl GH	N/A	Yes	Incl in _plus
vasp/nvhpc-6.4.1	Single or multiple GPUs	mpiexec.hydra	No	No
vasp/oneapi-6.5.1	OpenMP, MPI distribution	mpiexec.hydra	No	Incl in _plus
vasp/oneapi-6.4.3	OpenMP, MPI distribution	mpiexec.hydra	Yes	Incl in _plus
vasp/intel-5.4.4	MPI distribution	mpiexec.hydra	Yes	No
vasp/gcc-6.4.3	MPI distribution	mpiexec.hydra	Yes	Incl in _plus
vasp/nec-6.5.1	Single thread, single MPI rank, 1 FPGA	mpiexec.hydra	No	No

Naming example:

vasp_std.nvhpc_arm_gpu_serial
         ^ compiler
               ^ supported architecture (gracehopper)
                   ^ gpu support
                       ^ no mpi

vasp_std.oneapi_zen3_cpu_omp_plus
         ^ compiler
                ^ supported architecture (amd epyc)
                     ^ cpu only
                         ^ openmp and mpi supported
                             ^ wannier90 and hdf5

info

Other vasp/ modulefiles exist but they are now deprecated. While they remain functional, we recommend against their use in favor of these tested, optimized binaries above. Over time, deprecated modules will be removed as all functionality of these modules are matched or exceeded in these preferred modules.

Identifying the best binary to run

After loading your preferred module, you can identify all the vasp files in your terminal by typing vasp--and then clicking TAB thrice to list all available files.

$ module load vasp/oneapi-6.5.1
$ vasp[TAB][TAB][TAB]
vasp_gam.oneapi_zen3_cpu_omp  vasp_ncl.oneapi_zen3_cpu_omp  vasp_std.oneapi_zen3_cpu_omp

$ module load vasp/nvhpc-6.4.1
$ vasp_[TAB][TAB]
vasp_gam.nvhpc_arm_gpu_serial   vasp_gam.nvhpc_zen3_gpu_serial  vasp_ncl.nvhpc_zen3_cpu_serial  vasp_std.nvhpc_arm_gpu_serial   vasp_std.nvhpc_zen3_gpu_serial  
vasp_gam.nvhpc_zen3_cpu_serial  vasp_ncl.nvhpc_arm_gpu_serial   vasp_ncl.nvhpc_zen3_gpu_serial  vasp_std.nvhpc_zen3_cpu_serial

This will list all the three varieties of VASP binaries: gamma, non-colinear, and standard.

Each file is suffixed with the compiler, optimized architecture, CPU/GPU support, and MPI support. Instructions for each module is available on module load. The helptext from module load will help you tailor your request to use multithreading (via OMP_NUM_THREADS) and MPI_ranks (e.g., mpiexec.hydra -np).

zen3 is the Architecture for all CPU & GPU nodes on Sol, where arm is used for Grace Hoppers.