Toolchains

VASP depends on several software libraries that have to be installed on the system and compatible with each other. This can sometimes be challenging, so that we provide a list of four compatible toolchains that have been used successfully for building and validating VASP 6.1.0 on Ubuntu Server 18.04.

Apart from a C and FORTRAN compiler, the parallel versions "vasp_std, vasp_gam, vasp_ncl" depend on four libraries:

• FFTW
• LAPACK
• MPI library
• ScaLAPACK

The CUDA port of VASP does not depend on ScaLAPACK, however, a compatible CUDA toolkit is required.

The following toolchains have been tested successfully on Ubuntu Server 18.04.

• Intel Parallel Studio 2018.4.057 (contains all required libraries)
• Intel Parallel Studio 2020.0.166 (contains all required libraries)

• PGI (contains LAPACK, OpenMPI and ScaLAPACK)
  • PGI 19.10
  • gcc and gfortran 7.3.0
  • QD 2.3.17 (quadruple precision software library)
  • FFTW 3.3.6 compiled with gcc 7.3.0

• GNU
  • gcc and gfortran 7.3.0
  • FFTW 3.3.8
  • Openblas 0.3.7
  • OpenMPI 4.0.1
  • ScaLAPACK 2.1.0

• GNU + MKL
  • gcc and gfortran 7.3.0
  • MKL 2020.0.166 (for FFTW and LAPACK)
  • OpenMPI 4.0.1
  • ScaLAPACK 2.1.0

The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build and validated with following toolchains:

• PGI (contains LAPACK, OpenMPI)
  • PGI 19.10
  • QD 2.3.17 (quadruple precision software library)
  • CUDA 10.0
  • FFTW 3.3.6 compiled with gcc 7.3.0

• Intel (contains LAPACK and FFTW)
  • Intel Parallel Studio 2018.4.057
  • MPICH 3.2.1
  • CUDA 10.0

• GNU
  • gcc and gfortran 7.3.0
  • Openblas 0.3.7
  • FFTW 3.3.8
  • MPICH 3.2.1
  • CUDA 10.0

Selected Makefiles

• A Debian based installation of VASP
• A Ubuntu based installation of VASP
• A Fedora based installation of VASP
• A CentOS based installation of VASP
• Linking gfortran with Intel MKL

Related Sections

Installing VASP.6.X.X, Precompiler flags, CUDA-C GPU port of VASP, Validation tests

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