Implement MPI-only builds
To ease packaging the makefile should have an option to build only MPI-enabled tools&programs, since mdrun is not the only parallelized program.
#1 Updated by David van der Spoel almost 12 years ago
You can simply configure everything with --enable-mpi. Don't use any of the prefix etc., that's completely unnecessary. You can use all the programs that do not call MPI libraries without mpirun. You don't need two installations (with and without MPI). This is probably a remnant from the past.
So in summary
mpirun -c 88 mdrun
and so on.
#3 Updated by Jussi Lehtola almost 12 years ago
Exactly. And without this possibility packaging GROMACS with full MPI support into any (linux) distribution is harder, since either
a) the packager must remove the overlap with MPI-enabled and non-MPI programs
b) just include mdrun in the MPI-capable programs.
After all, the needed modification to the makefile is trivial, but it should be made in the GROMACS sources.