Fair enough. Thank you.
On Thu, Jul 3, 2014 at 3:26 PM, Mark Abraham <mark.j.abra...@gmail.com> wrote: > On Jul 3, 2014 7:07 PM, "Ali Khan" <ak...@virginia.edu> wrote: > > > > Hi Everyone, > > > > I have a simulation running with gromacs 4.6.5. Is it possible to stop > the > > simulation and restart from a check point with version 5.0? > > Yes, but as the message says, you're not allowed to append to the files. > And your paper's reviewer would laugh at you for switching method > mid-experiment unless you do a lot work to show the difference was > immaterial. So, generally, you should not consider such a switch. > > Mark > > > I attempted to > > do it and got the following output: > > > > *GROMACS: gmx mdrun, VERSION 5.0* > > > > *GROMACS is written by:* > > *Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar > > * > > *Aldert van Buuren Rudi van Drunen Anton Feenstra Sebastian > Fritsch > > * > > *Gerrit Groenhof Christoph Junghans Peter Kasson Carsten Kutzner > > * > > *Per Larsson Justin A. Lemkul Magnus Lundborg Pieter > Meulenhoff > > * > > *Erik Marklund Teemu Murtola Szilard Pall Sander Pronk > > * > > *Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers > > * > > *Peter Tieleman Christian Wennberg Maarten Wolf * > > *and the project leaders:* > > *Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel* > > > > *Copyright (c) 1991-2000, University of Groningen, The Netherlands.* > > *Copyright (c) 2001-2014, The GROMACS development team at* > > *Uppsala University, Stockholm University and* > > *the Royal Institute of Technology, Sweden.* > > *check out http://www.gromacs.org <http://www.gromacs.org> for more > > information.* > > > > *GROMACS is free software; you can redistribute it and/or modify it* > > *under the terms of the GNU Lesser General Public License* > > *as published by the Free Software Foundation; either version 2.1* > > *of the License, or (at your option) any later version.* > > > > *GROMACS: gmx mdrun, VERSION 5.0* > > *Executable: /home/akk5r/gromacs/bin/gmx* > > *Library dir: /home/akk5r/gromacs/share/gromacs/top* > > *Command line:* > > * mdrun -v -maxh 168 -nt 12 -deffnm md_0_100 -cpi md_0_100.cpt* > > > > *Reading file md_0_100.tpr, VERSION 4.6.5 (single precision)* > > *Note: file tpx version 83, software tpx version 100* > > *Changing nstlist from 5 to 25, rlist from 1.2 to 1.223* > > > > *The number of OpenMP threads was set by environment variable > > OMP_NUM_THREADS to 12* > > > > *Reading checkpoint file md_0_100.cpt generated: Thu Jul 3 00:38:43 > 2014* > > > > > > > > *-------------------------------------------------------* > > *Program mdrun, VERSION 5.0* > > *Source code file: > > /home/akk5r/Downloads/gromacs-5.0/src/gromacs/gmxlib/checkpoint.c, line: > > 2029* > > > > *Fatal error:* > > *Output file appending requested, but input and checkpoint states are not > > identical.* > > *Stopping the run to prevent you from ruining all your data...* > > *You can try with the -noappend option, and get more info in the log > file.* > > > > *For more information and tips for troubleshooting, please check the > > GROMACS* > > *website at http://www.gromacs.org/Documentation/Errors > > <http://www.gromacs.org/Documentation/Errors>* > > *-------------------------------------------------------* > > > > Best Wishes, > > Ali Khan > > -- > > 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. > -- 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.
