[gmx-users] using_gromacs_with_openmpi

Justin Lemkul jalemkul at vt.edu
Wed Apr 22 22:06:14 CEST 2015

On 4/22/15 3:59 PM, Hossein H wrote:
> Dear GROMACS users and developers
> I've compiled GROMACS 4.5.5 with gcc and *enable-mpi* option for a small
> cluster e.g 4 nodes on 1GbE network
> The code was compiled without problem and i can use it in sequential and
> parallel mode (using mpirun command), but the performance over the network
> is very poor. indeed i can run the jobs on one nodes faster than 4 nodes.
> because each nodes has 4 cores, i run jobs over network using following
> command:
>> mpirun -np 16 --host node01,node02,node03,node04 mdrun -deffnm input -v
> Someone has any idea why the performance is so poor?

Because you're using gigabit ethernet as your connection.  That's not adequate 
for parallelization across machines.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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