[gmx-users] Possible myrinet problem

Erik Lindahl erik at theophys.kth.se
Wed Sep 12 10:42:37 CEST 2001


At least one of our user groups has experienced problems when running
gromacs 3.0 over myrinet using VMI. The version of gromacs compiled
with MPI is apparently significantly slower (even on 1 cpu) than a
version compiled without MPI support.

This might be an MPI problem, since the overhead should be negligible
when running on 1 cpu.

In any case, if you do have both MPI and non-MPI versions of mdrun
that you compiled yourself we'd like to know about any performance
problems you experience - mdrun/mpi with np=1 should be the same speed
as the normal mdrun.


Erik Lindahl, PhD                                erik at theophys.kth.se
Dept. Biophysical Chemistry, Groningen University, THE NETHERLANDS
Phone: +31 50 3634335    Fax: +31 50 3634800
(You can also reach me as lindahl at chem.rug.nl and lindahl at gromacs.org)
Hi! I'm a mutated .sig virus! Put me in ~/.signature to multiply me!

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