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

Mark Abraham Mark.Abraham at anu.edu.au
Mon Jun 12 10:28:02 CEST 2006

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.


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