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Hi,<br><br>
I am trying to run one gromacs simulation in parallel. I have already
done that on a single node, following the standard procedure & it
worked fine. I now want to run the same simulation simultaneously on
multiple processors ( I believe thats what is meant by running a job in
parallel) so see the difference in speed & as well as accuracy
by comparing the two results.<br><br>
I was going through the previous mails on users list... which confused me
even more. Some mails say that "I have to run mdrun <b>'under'</b>
mpirun." I didn't find any command such as mpirun in gromacs. Some
mentioned that we have to use <b>"np= node numbers & then
-shuffle -sort in grompp command",</b> and then run the "mdrun
under mpirun". It is still not clear to me what is exactly
meant by that. I didnt imagine that running a parallel job can be so
confusing!!!<br><br>
Could anyone explain in detail, what commands exactly I need to use to
make the simulation run in parallel, say on 10 nodes?<br><br>
Also, how to check your node performance??... I want to see how the nodes
perform after I start the parallel jobs. Which command should I use for
this??<br><br>
I appreciate your help in clearing my confusion.<br><br>
Vivek.</html>