[gmx-users] mpi code in the gromacs utilities

Justin A. Lemkul jalemkul at vt.edu
Tue Dec 29 22:31:14 CET 2009

Vitaly V. Chaban wrote:
> Hi, 
> I wonder to know which of the gromacs programs except mdrun support 
> parallel execution? Occasionally I tried g_energy and it seems not to 
> support MPI, so it looks like the each node performs the same job...

That's because only mdrun is MPI-enabled.  I believe some framework is in place 
in some of the memory-intensive tools, but none of them can actually be executed 
using MPI.


> -- 
> Vitaly V. Chaban, Ph.D.
> http://www-rmn.univer.kharkov.ua/chaban.html


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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