When 4 times lower timestep is used, simulation runs a bit longer, but does crash after that.
On Sun, Mar 23, 2014 at 7:05 PM, Chetan Mahajan <chetanv...@gmail.com>wrote: > Dear all: > > I am trying to get a simulation of water solvated titanium oxide running. > When 'all' option is used for refcoord-scaling, simulation runs ok. > However, when 'com' option is used for refcoord-scaling, simulation crashes > with any of the following errors. Could anyone explain to me why is this > happening or when each of the options such as 'all', 'com' and 'no' is used? > > Thanks a lot! > regards > Chetan > > > Errors: > > X particles communicated to PME node Y are more than a cell length out of > the domain decomposition cell of their charge group > > This is another way that mdrun tells you your system is blowing > up<http://www.gromacs.org/Documentation/Terminology/Blowing_Up>. > In GROMACS version 4.0, domain decomposition was introduced to divide the > system into regions containing nearby atoms (for more details, see the > manual <http://www.gromacs.org/Documentation/Manual> or the GROMACS 4 > paper <http://dx.doi.org/10.1021/ct700301q>). If you have particles that > are flying across the system, you will get this fatal error. The message > indicates that some piece of your system is tearing apart (hence out of the > "cell of their charge group"). Refer to the Blowing > Up<http://www.gromacs.org/Documentation/Terminology/Blowing_Up> page > for advice on how to fix this issue. > > > A charge group moved too far between two domain decomposition steps. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.