[gmx-users] New to Gromacs -- looking for insights

Justin A. Lemkul jalemkul at vt.edu
Wed Dec 9 17:41:15 CET 2009

Simone Pellegrini wrote:
> Dear all,
> I am researching optimization for MPI parallel programs.
> As I saw Gromacs seems to use MPI and my idea is to test some of the 
> program transformations I am aware of to improve the performance.
> The main problem is how should I get started with Gromacs? :) Which of 
> the provided programs rely on MPI calls? and furthermore, where can I 
> find some significant input files?

The first ports of call are the manual and the numerous tutorials posted online:


The only MPI-enabled program is mdrun.


> Thanks in advance for the help.
> regards, S. Pellegrini


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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