[gmx-users] mpi code in the gromacs utilities

[Justin A. Lemkul]

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.

-Justin

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

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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