[gmx-users] Possible bug: energy changes with the number of nodes for energy minimization

[Teemu Murtola]

On Tue, May 29, 2012 at 1:22 PM, Stephen Cox <stephen.cox.10 at ucl.ac.uk> wrote:
> I'm running a number of energy minimizations on a clathrate supercell and I
> get quite significantly different values for the total energy depending on
> the number of mpi processes / number of threads I use.

You are probably seeing this:
  http://redmine.gromacs.org/issues/901

- Teemu