No, GROMACS is reporting that the conditions that produced the supplied checkpoint are different from those of the current mdrun. This is not a problem - you could have done the equivalent of first run with the conditions of the second, after all - but GROMACS noting the event is perhaps useful when you come to interpret some kinds of results later on.
Reproducibility can be quite a false god when it comes to numerical computation. Seek it in the ensemble, not in the trajectory! Mark On Dec 14, 2013 5:05 PM, "Chandan Choudhury" <iitd...@gmail.com> wrote: > On Sat, Dec 14, 2013 at 10:52 AM, Keerthana S.P Periasamy < > keerthanas...@yahoo.com> wrote: > > > > > > > > > > > > > On Saturday, December 14, 2013 10:51 AM, Keerthana S.P Periasamy < > > keerthanas...@yahoo.com> wrote: > > > > Hai > > > > initially I used 4processors for mdrun and due to some power > > fluctuations i have restatrted my file using 8 processors. I am getting > the > > message as follows. I want to know whether I am correct? > > > > > > #nodes mismatch, > > current program: 12 > > checkpoint file: 4 > > > > #PME-nodes mismatch, > > current program: -1 > > checkpoint file: 0 > > > > Gromacs binary or parallel settings not identical to previous run. > > Continuation is exact, but is not guaranteed to be binary identical. > > > > As the note suggest, please supply the checkpoint file to the mdrun command > while you are restarting the simulation. The checkpoint file can be > supplied with the -cpi FILE.cpt command. > > Chandan > > > > > > > thanks > > Keerthana > > -- > > 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. > > > > > > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > -- > 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.