VASP on Ubuntu

Last modified by Xwiki VePa on 2024/02/07 07:36

This guide will help the user understand how to compile, install, and use VASP on their own Ubuntu workstation. If you are using another platform, please refer to the appropriate documentation or contact Benjamin Alldritt for assistance.

Step-by-step guide

Ubuntu 12.04

  1. Install the required packages:

    sudo apt-get install build-essential gfortran libfftw3-dev liblapack-dev libblas-dev libmpich2-dev

  2. Download the latest version of the VASP source and libraries and unpack each into a new directory.

    mkdir ${HOME}/software
    mkdir ${HOME}/software/vasp
    cd ${HOME}/software/vasp
    tar -xvzf vasp.5.3.5.tar.gz
    tar -xvzf vasp.5.lib.tar.gz

  3. Build the VASP library file.

    cd ${HOME}/software/vasp/vasp.5.lib
    cp makefile.linux_gfortran Makefile
    make
    cd ${HOME}/software/vasp/vasp.5.3

  4. Download the MakefileMakefile into the vasp.5.3 folder and build VASP.

    make

  5. Run VASP to ensure that the program compiled correctly.

    ./vasp

Ubuntu 14.04

  1. Install the required packages:

    sudo apt-get install build-essential gfortran libfftw3-dev liblapack-dev libblas-dev libmpich2-dev

  2. Download the latest version of the VASP source and libraries and unpack each into a new directory.

    mkdir ${HOME}/software
    mkdir ${HOME}/software/vasp
    cd ${HOME}/software/vasp
    tar -xvzf vasp.5.3.5.tar.gz
    tar -xvzf vasp.5.lib.tar.gz

  3. Build the VASP library file.

    cd ${HOME}/software/vasp/vasp.5.lib
    cp makefile.linux_gfortran Makefile
    make
    cd ${HOME}/software/vasp/vasp.5.3

  4. Download the MakefileMakefile into the vasp.5.3 folder, patch VASP and build.

    patch < vasp-5.3.5.patch
    make

  5. Run VASP to ensure that the program compiled correctly.

    ./vasp

 

VASP is not officially supported on gfortran, so future comparisons will be made against gfortran and Intel Fortran Compiler. Based on reviews of other teams, the majority of performance improvements come from changes in FFT and BLAS libraries. Optimized versions of both are being investigated and the docs will be updated accordingly.

On this page, VASP is being built with MPI and OpenMP support. You may disable these options in the Makefile.

Related articles

VASP compiler status (NSC, Sweden): https://www.nsc.liu.se/~pla/vaspstatus/

Compiling on Ubuntu: https://www.nsc.liu.se/~pla/blog/2013/11/05/compile-vasp-on-ubuntu/

General compile notes: https://www.nsc.liu.se/~pla/vaspcompile/

VASP Test suite: https://www.nsc.liu.se/~pla/vasptest/

MPI/OpenMP hybrid: http://cms.mpi.univie.ac.at/wiki/index.php/Hybrid_openMPI/openMP_parallelization

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