Hi Chetan, Was it on the same machine/node(s)? Same number of processors? How many steps until the error? Any difference may cause a different outcome.
Cheers, Tsjerk On Mar 12, 2014 5:42 AM, "Chetan Mahajan" <chetanv...@gmail.com> wrote: > Hi > > I am testing one MD run using gromacs. 2 days back it ran fine. Today when > I ran the "exactly same" code again, it gave following error: > > > Increasing the number of cell to communicate in dimension X to 3 for the > first time > > ------------------------------------------------------- > Program mdrun_mpi, VERSION 4.6.3 > Source code file: > /admin/build/admin/rpms/stampede/BUILD/gromacs-4.6.3/src/mdlib/ns.c, line: > 2730 > > Fatal error: > One of the box vectors has become shorter than twice the cut-off length or > box_yy-|box_zy| or box_zz has become smaller than the cut-off. > > I am confused as to why same run should give different answers on different > occasions. Is it pointing to something wrong with the gromacs executable I > have or something else? > > Thank you. > > regards > Chetan > -- > 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. > -- 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.