GROMACS 2016.4

  • Installation Date: 31/01/2018
  • URL: http://www.gromacs.org/
    • Installed on: Cronos
  • License: GNU Lesser General Public License (LGPL), version 2.1.

Dependencies

  • GNU GCC >= 5.5.0
  • OpenMPI >= 2.1.2
  • Fftw >= 3.3.7
  • Cmake >= 3.3
  • OpenBlas >= 0.2.20

Installation

After resolving the aforementioned dependencies, you can proceed with the installation of GROMACS.

  1. Download the latest version of GROMACS [1]

    $ wget http://ftp.gromacs.org/pub/gromacs/gromacs-2016.4.tar.gz
$ tar -xzvf gromacs-2016.4

  2. After unpacking GROMACS, we continue with the following configuration and compilation steps:

    Note

    You have to load all the apps in the dependencies, or add them to the PATH, we are assuming that all is done

    $ cd gromacs-2016.4
$ mkdir build
$ cd build
$ cmake .. -DCMAKE_INSTALL_PREFIX=/share/apps/gromacs/2016.4 -DREGRESSIONTEST_DOWNLOAD=ON
    -DFFTWF_INCLUDE_DIR=/share/apps/fftw/3.3.7/gcc-5.5.0/  -DCMAKE_PREFIX_PATH=/share/apps/openblas/
    -DGMX_EXTERNAL_BLAS=ON | tee cmake.log
$ make -j4 | tee make.log
$ make check
$ make install

References

[1]Gromacs downloads. Retrieved January 31, 2018, from http://manual.gromacs.org/documentation/2016.4/download.html

Authors

  • Juan David Arcila-Moreno