VASP for GPUs available

Dear VASP Users of CRC:

As you may already know, a new version 5.4.4 of VASP was released recently. We now have it available as a module over the h2p cluster. Additionally, we now have a GPU version of VASP available too.

See [1-3] to know about the features of the GPU version. Following are my quick notes after watching the video in [3]:

  • Features Fully Supported: Davidson, RMM-DIIS, Exact-exchange, R-space projection, Non-collinear, KPAR
  • Passively Supported: GVV, Damped, All (algo)
  • Unsupported: G-space projection, NCORE>1, EFIELD_PEAD

  • Works best with: large no. of bands, large no. of plane waves, small no. of ionic types

  • Set NSIM = NBAND/ (2*NCPU) for improved performance

  • Coming Soon: Gamma point for very large unit cells

Navigate to /ihome/crc/how_to_run/vasp and find example slurm scripts showing how to run VASP jobs on h2p. The example in job_vasp_gpu.slurm shows how to use vasp_gpu; replace vasp_gpu with vasp_gpu_ncl to use the noncolinear version.

GPU version of VASP is a relatively new addition to VASP (introduced in v5.4.1) so we are eager to see how it performs and general usability. We welcome your feedback and possible reports of troubles in usage.