[gmx-users] Gromacs 4 with mpi interface
Mark.Abraham at anu.edu.au
Thu Dec 18 07:11:06 CET 2008
Please don't "top post", particularly when responding to multiple topics
in one email, as it makes it hard for people to understand the context
of your remarks. A better approach is to insert new paragraphs after the
text you refer to. You can also appear to be a more credible source of
good advice by spelling "you" and "are" correctly, and avoiding ALL
CAPITALS. Abbreviations are good for casual or bandwidth-limited
situations, which don't really apply here. :-)
Here's a good link on how to ask and answer questions well :-)
> U just have to modify the .top file, Just add the line "Na+ 2" at
> the bottom of the file where u can find "SOL <some number>"and
> also u have to substract 2 from the SOL number. Thats it.
> Regarding MPI, if u r using MULTIPLE MACHINES....then MPI is useful....
> otherwise , if u r using single machine with multiple processors,run the
> command "mdrun -np <no.of processors> -s topol -v -N <no.of processors>"
MPI is needed for any form of parallelism with GROMACS.
> That's it.Regarding the installation of MPI, first u should install the
> all library files that are mentioned in the Gromacs web site,
> and fftw ".
Rather than copying and pasting information, a link like
http://www.gromacs.org/content/view/23/33/ is usually more appropriate.
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