[gmx-users] TestBed in MPI not working

Justin A. Lemkul jalemkul at vt.edu
Tue May 12 00:53:46 CEST 2009

Jones de Andrade wrote:
> Hi everyone.
> Well, lets go straight to the point: last time I've installed gromacs, 
> it was still 3.3.x and there was no testbed available yet. I've done 
> some tests of my own and everything gone fine.
> I'm doing some new installations now, both gmx3.3.3 and gmx4.0.4. They 
> weem to work pretty well in serial, but absolutelly not with mpi. A 
> whole "plethora" of different errors appear.
> Before bothering the list with error messages, my question is: someone 
> has successfully used it with OpenMPI or MPIch? Before questions arise, 
> I have different test users for each, and absolutelly independent 
> compilations.

Every installation (serial and MPI) that I have installed worked flawlessly. 
Our cluster uses mpich, and our local machines (dual-core) use OpenMPI.

Can you provide some of the error messages?  Are the reported from Gromacs, or 
from the MPI implementations?


> Thanks a lot for any answer in advance.
> Sincerally yours,
> Jones
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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