How to contribute new binaries

Friday, 09 September 2005

Although we don't have the time or resources to compile new Gromacs releases on all different architecture, we really appreciate users sharing their working executables of FFTW and/or Gromacs.

You can download, and upload, these files through Contributed by users

In principle we're more than happy for any contributions, but there are some points you might want to consider in order to make them as useful as possible and limit the number of different binaries a novice is presented with:

When you compile FFTW, always build both single and double precision versions, with the prefix "s" on the single precision libraries. The FFTW single and double precision files can coexist nicely, and this reduces the number of different packages.
When you configure both FFTW & Gromacs, try to use the '--enable-shared' flag for shared libraries. This will make the binary files significantly smaller.
The Gromacs files can be moved after installation, but when we use shared libraries the user must set LD_LIBRARY_PATH unless he/she installs to the same location as you did. To avoid this it's a good idea to keep the default prefix /usr/local for FFTW and /usr/local/gromacs for Gromacs.
If you can't install to the default package locations, you can configure with them and then install to a temporary prefix where you can create the archive by using the 'make DESTDIR=/tmp/path install' command.
If you want to include MPI support, first build everything without MPI, do a 'make distclean' and then build only mdrun with the suffix "_mpi" as sugested by the configure script. This way the user will have non-MPI versions of everything, and a separate mdrun_mpi binary.
If you are building with double precision, try to use the suffix "_d" (or "_mpi_d" for mdrun with MPI) in double precision. This way it will be possible to have single and double precision binaries in happy coexistence.
If you choose not to follow these tips, please specify the contents of your package in the comments field!

How to make the packages

To make it easy for the user to move the files we only want the relative path in the archive. Assuming you installed FFTW with the default prefix /usr/local, cd to /usr/local and type e.g.

tar -czvf /tmp/fftw.tgz include/*fftw* lib/*fftw*

In this example we used a very bad archivename, just to make it fit on one line. In general, try to use names like

fftw-2.1.3-mpi-sparc-solaris.tar.gz
gromacs-3.1-powerpc-macosx.tar.gz
gromacs-3.1.2-lammpi-double-i686-linux.tar.gz

For Gromacs you can just add everything in the "gromacs" tree (and we recommend you use the default prefix /usr/local/gromacs). If your version of tar doesn't support the 'z' flag, just create a normal tar file and compress it with gzip afterwards.
The whole idea is the user should only have to cd to the prefix and then unpack your archives!

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