[gmx-users] Gromacs-mpi with Rocks v4.0

kobi kobi17 at gmx.de
Mon Jun 12 11:42:33 CEST 2006

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 instead
>> 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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