Looks ugly :-( Can you reproduce it? With 4.5.7? Mark
On Mon, May 20, 2013 at 7:43 AM, Dr. Vitaly Chaban <[email protected]>wrote: > UPD: the version of gromacs exhibiting this marvellous behavior is 4.5.5. > > > > On Mon, May 20, 2013 at 8:11 AM, Dr. Vitaly Chaban <[email protected] > >wrote: > > > any ideas what the below error message can indicate? > > > > Step 350755: > > The charge group starting at atom 44257 moved than the distance allowed > by > > the domain decomposition (2.745686) in direction Z > > distance out of cell 32.799423 > > Old coordinates: 4.794 4.299 4.356 > > New coordinates: -72.747 -69.851 38.291 > > Old cell boundaries in direction Z: 2.746 5.491 > > New cell boundaries in direction Z: 2.746 5.491 > > > > > > The system is reasonably equilibrated. It is NOT a gas phase. The listed > > displacement is NOT possible, according to conventional wisdom. The > > question is what can make mdrun say that it happens? > > > > > > Thank you. Dr. Vitaly Chaban > > > -- > gmx-users mailing list [email protected] > 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 [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
