On Tue, May 29, 2012 at 1:22 PM, Stephen Cox <stephen.cox...@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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
