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Bug #213

Implement MPI-only builds

Added by Jussi Lehtola almost 12 years ago. Updated almost 12 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

To ease packaging the makefile should have an option to build only MPI-enabled tools&programs, since mdrun is not the only parallelized program.

History

#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

./configure --enable-mpi

make install

mpirun -c 88 mdrun

grompp

g_angle

and so on.

#2 Updated by Erik Lindahl almost 12 years ago

No, David's comment is only valid e.g. on simple linux systems where you always have full MPI functionality present.

On many systems (IBM, Cray) you cannot execute the MPI-linked binaries outside the queue system MPI environment.

#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

or

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.

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