[gmx-users] Gromacs-mpi with Rocks v4.0
nictuku at gmail.com
Mon Jun 12 16:46:40 CEST 2006
well, i have installed the rpm versions of gromacs, and gromacs-mpi, didn't
compiled it by hand.
i just wonder if there is an example of using gromacs with mpi, like the
demo in /usr/share/gromacs/tutor/demo but showing the usage with mpi.
On 6/12/06, kobi <kobi17 at gmx.de> wrote:
> Oh, thanks for correction. I'm sorry I got the exact details wrong.
> Didn't want to confuse anyone.
> Mark Abraham schrieb:
> > kobi wrote:
> >> Hi Francisco
> >> If you intalled gromacs-mpi directly, then try to use just mdrun
> >> of mdrun_mpi. Normally you only have a mdrun_mpi if the
> >> singleprocessorversion was installed first and you only added the
> >> multiprocessorversion afterwards.
> > Not strictly true. You need mdrun_mpi for MPI mdrun if you used the
> > combination of --enable-mpi and --program-suffix=_mpi as recommended
> > in the gromacs webpage installation guide. If you used only the former
> > then obvously mdrun_mpi will not be found. If you used only the
> > latter, then that name would refer to a single-processor version(!)
> > It is not the fact of installing a single processor version followed
> > by a multiprocessor version that creates the naming difference, it is
> > the use of the --program-suffix directive, which you want to use to
> > avoid name clashes. Simply doing a configure with the above directives
> > and then just "make install-mdrun" makes a stand-alone MPI mdrun
> > perfectly.
> > Mark
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