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gromacs with #MPIPROG# support for Debian
-----------------------------------------------------------------------
This package contains the MPI-enabled version of the GROMACS molecular
dynamics engine, compiled for use with #MPIPROG#. The binary is named
"mdrun_mpi.#MPIABBR#", though it is aliased to "mdrun_mpi". For non-MPI
applications, use the single-threaded "mdrun" in the gromacs package.
Versions of mdrun_mpi compiled for OpenMPI and MPICH can be installed
in parallel. In this case, the OpenMPI build will take priority as
the default version (the one that controls the mdrun_mpi alias) --
you may change this with update-alternatives(8).
One minor consequence of this design is that third-party applications
that link to the GROMACS MPI-enabled shared libraries will not work
without setting up compatibility symlinks, nor will such binaries
compiled on Debian systems work elsewhere. I am not currently aware
of any such applications, but in case you've got any, here's what you
need to know:
* /usr/lib/libgmx_mpi.so has been renamed to libgmx_mpi_#MPIABBR#.so
* /usr/lib/libmd_mpi.so has been renamed to libmd_mpi_#MPIABBR#.so
* The library SONAMEs have changed accordingly
* The same transformations have been applied to the static libraries
(.a extensions)
* The non-MPI libraries in the gromacs and gromacs-dev packages are
unaffected.
-- Nicholas Breen <nbreen@ofb.net>, Fri, 21 Oct 2005 11:27:27 -0400
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