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README.md

Building vasp-gpu on Balena

These instructions are for building VASP 5.4.1 (05Feb16 revision) on the University of Bath's Balena HPC cluster.

Modules

VASP 5.4.1 was build with the following modules:

  • intel/compiler/64/15.0.0.090
  • intel/mkl/64/11.2
  • openmpi/intel/1.8.4
  • cuda/toolkit/7.5.18

Compilation

  • Prepare a suitable makefile.include in the top-level directory; makefile.include.balena is based on the makefile.include.linux_intel_cuda template distributed with the source code.

  • Compile the binaries, including the gpu and gpu_ncl targets: make std gam ncl gpu gpu_ncl.

Running Jobs

Running jobs with the GPU-enabled versions of VASP requires a modified SLURM script to request a GPU-equipped node and to perform some setup tasks. See the sample submission script in Scripts for an example.