mdrun -deffnm md_0_1 If the above crashed, do the following: mdrun -s md_0_1.tpr -cpi md_0_1.cpt -deffnm md_0_2 This way, pre-crash files are called md_0_1 and post-crash file will be named md_0_2[.cpt.gro.xtc.trr...]. The simulation will end when it reaches the number of steps entered in the initial .tpr file which is md_0_1.tpr in your case.
hth Pavan On Wed, Oct 30, 2013 at 5:36 AM, Ankita Naithani <ankitanaith...@gmail.com>wrote: > Hi Delara, > > To continue a crashed simulation you just need to type in the following > command without deffnm md. > > mdrun -s md_0_1.tpr -cpi md_0_1.cpt > > You can check the link here: > http://www.gromacs.org/Documentation/How-tos/Doing_Restarts > > The continuation is down via the .cpt file. the _prev.cpt is just a backup > copy and you need only .cpt file to begin the crashed run. > The difference is explained here: > http://www.gromacs.org/Documentation/File_Formats/Checkpoint_File > > Cheers, > > Ankita > > > > > On Wed, Oct 30, 2013 at 9:26 AM, delara aghaie <d_agh...@yahoo.com> wrote: > > > Dear Gromacs users > > Hello, > > I use gromacs version 4.5.5. I have started with Lysozime in water > > simulation. (Justin tutorials) > > The md part of simulation was terminated. Now I want to continue the > > simulation from the interruption point. Is this command line correct? > > mdrun -deffnm md_0_1 -s md_0_1.tpr -cpi > > md_0_1.tpr.cpt??? > > > > I am not sure whether to use only -cpi md_0_1.tpr.cpt with mdrun command > > or both .tpr and .cpt files??? > > > > another question is that whether continuing the simulation should be done > > via file md_0_1.tpr.cpt or md_0_1.tpr_prev.cpt ? and what in the > > difference between them? > > > > Thanks in advance > > Regards > > D.M > > -- > > gmx-users mailing list gmx-users@gromacs.org > > 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 gmx-users-requ...@gromacs.org. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > -- > Ankita Naithani > -- > gmx-users mailing list gmx-users@gromacs.org > 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 gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
