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    How do I install GROMACS on a Windows machine using Cygwin?

    The procedure below was known to work for single-processor GROMACS 3.3.1 on Windows XP running Cygwin versions since at least 2004. Some of the ideas here will be necessary for an multi-processor MPI installation of GROMACS under Cygwin, but no direct guidance is provided. Reading the general GROMACS advice on installation here is strongly recommended.

    The Cygwin package of fftw3 doesn't name objects using the convention GROMACS needs (they're double precision, and so lack the suffix that indicates single precision), so you'll have to build them yourself following the instructions below, derived from the GROMACS installation guide. If you've installed the fftw3 package, it'll be best to uninstall it using the Cygwin Setup program (to prevent it downloading and installing updated packages, choose "Install from Local Directory" in the Cygwin Setup program).

    1. Get gromacs-3.3.1.tar.gz and fftw-3.0.1.tar.gz
    2. Uninstall previous versions of GROMACS and/or fftw2 and/or fftw3
    3. Unpack the fftw distribution, cd to that directory and issue
      ./configure --enable-threads --enable-sse --enable-float
      make install
    4. Unpack the GROMACS distribution, cd to that directory, apply any bug patches announced on the mailing list, and issue
      ./configure --enable-shared LDFLAGS='-L/usr/local/lib'
      (If you've installed the Cygwin LAPACK package, which is under Math in the Cygwin Setup program, use
      ./configure --enable-shared --with-external-blas --with-external-lapack LDFLAGS='-L/usr/local/lib -llapack -lblas'
      If you've installed another LAPACK or BLAS then adjust LDFLAGS accordingly. If you don't know what LAPACK OR BLAS are then ignore this.)
    5. Now
      and if all goes well,
      make install
      make links
    6. Edit your login files to source /usr/local/gromacs/bin/GMXRC (or manually add /usr/local/gromacs/man to the MANPATH and check that /usr/local/bin is in the PATH)
    7. If you're not planning to build GROMACS again, or need the disk space
      make clean
      from the installation directory will clean away intermediate and final output from the installation, leaving the installed version intact.

    If you have problems with an old installation of Cygwin, please try re-installing or upgrading Cygwin.

    If you want double-precision version of GROMACS with double-precision fftw then you will need to configure fftw with threads, sse2 and not float, then do "make" and "make install", and then for GROMACS "make distclean" configure as above plus enable double, etc.

    Page last modified 11:11, 21 Mar 2009 by rossen