well, i have installed the rpm versions of gromacs, and gromacs-mpi, didn't compiled it by hand.<br>
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.<br>
Thanks<br><br><div><span class="gmail_quote">On 6/12/06, <b class="gmail_sendername">kobi</b> <<a href="mailto:kobi17@gmx.de">kobi17@gmx.de</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Oh, thanks for correction. I'm sorry I got the exact details wrong.<br>Didn't want to confuse anyone.<br><br>Jan<br><br>Mark Abraham schrieb:<br>> kobi wrote:<br>>> Hi Francisco<br>>><br>>> If you intalled gromacs-mpi directly, then try to use just mdrun instead
<br>>> of mdrun_mpi. Normally you only have a mdrun_mpi if the<br>>> singleprocessorversion was installed first and you only added the<br>>> multiprocessorversion afterwards.<br>><br>> Not strictly true. You need mdrun_mpi for MPI mdrun if you used the
<br>> combination of --enable-mpi and --program-suffix=_mpi as recommended<br>> in the gromacs webpage installation guide. If you used only the former<br>> then obvously mdrun_mpi will not be found. If you used only the
<br>> latter, then that name would refer to a single-processor version(!)<br>><br>> It is not the fact of installing a single processor version followed<br>> by a multiprocessor version that creates the naming difference, it is
<br>> the use of the --program-suffix directive, which you want to use to<br>> avoid name clashes. Simply doing a configure with the above directives<br>> and then just "make install-mdrun" makes a stand-alone MPI mdrun
<br>> perfectly.<br>><br>> Mark<br>> _______________________________________________<br>> gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>> <a href="http://www.gromacs.org/mailman/listinfo/gmx-users">
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