How to Compile VASP

General Resources

System specific guides

  • How to compile VASP on NSC’s Triolith.
    Triolith is a Xeon E5/FDR infiniband cluster with CentOS 6. In this guide, an all-Intel build is described with Intel’s Fortran + MKL + MPI.
  • How to compile VASP on PDC’s Lindgren.
    Lindgren is a Cray XE6 system with 12-core AMD Opteron processors. This guide uses Intel’s Fortran compiler, FFTs from Intel’s MKL, together with BLAS/LAPACK/SCALAPACK from Cray’s libsci, and Cray MPICH.

Performance tuning