Toolchains

Supported Toolchains

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

• FFTW
• LAPACK
• MPI
• ScaLAPACK

To compile our code successfully, all versions of the chosen toolchain must be compatible with each other. In the following we provide a list of four compatible toolchains that have been used successfully to build and validate VASP 6.1.0 using Ubuntu Server 18.04 installed on servers with Intel(R) Xeon(R) processors E5-2699:

• Intel
  • Intel Parallel Studio 2020.0.166 (includes all packages)

• PGI (contains LAPACK, OpenMPI and ScaLAPACK)
  • PGI 19.10
  • 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

The CUDA ports "vasp_gpu, vasp_gpu_ncl" have been successfully build and validated on servers (Ubuntu 18.04, Intel(R) Xeon(R) E5-2699 CPU, Tesla K40m or TITAN V GPU) 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

• 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, Precompiler flags, GPU port of VASP, Validation tests

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