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

Teemu Murtola teemu.murtola at cbr.su.se
Wed May 30 16:08:15 CEST 2012

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:

- Teemu

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