[gmx-users] Possible myrinet problem

[Erik Lindahl]

Hi,

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.

Regards,

Erik
---------------------------------------------------------------------
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)
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