We have a few users using DLPOLY with OMPI. Running just fine.
Watch out what kind of simulation you are doing like all MD
software, not all simulations are better in parallel. In some the
comunication overhead is much worse than running on just one cpu. I
see this all the time. You could try just 2 cpus, on one node some
times that is ok (memory access vs network access) But its not
Center for Advanced Computing
On Jun 7, 2007, at 8:24 PM, Aaron Thompson wrote:
> Does anyone have experience using DL POLY with OpenMPI? I've gotten
> it to compile, but when I run a simulation using mpirun with two dual-
> processor machines, it runs a little *slower* than on one CPU on one
> machine! Yet the program is running two instances on each node. Any
> ideas? The test programs included with OpenMPI show that it is
> running correctly across multiple nodes.
> Sorry if this is a little off-topic, I wasn't able to find help on
> the official DL POLY mailing list.
> Thank you!
> Aaron Thompson
> Vanderbilt University
> users mailing list