Thanks Mark for your reply, I am using gromacs version 4.6.3 with single precision. Also I used state.cpt in mdrun , not in the tpbconv. I apologise for my typing mistake. So the command line was as follows-
tpbconv -s 20ns_old.tpr -extend 15000 -o 15ns_new.tpr mdrun -s 15ns_new.tpr -o last_15ns.trr -cpi state.cpt On Mon, Mar 10, 2014 at 10:11 PM, Mark Abraham <mark.j.abra...@gmail.com>wrote: > Please always report at least your GROMACS version! > > tpbconv does not take a -cpi argument, so if that is really your command > line, then it is not doing what you think it is doing. Then mdrun has no > option but to re-start from the only frame it knows about - the one from > which you originally started. > > Mark > > > On Mon, Mar 10, 2014 at 5:23 PM, Bappa Ghosh <ab54...@gmail.com> wrote: > > > Hello all, > > > > I was simulating a mixture of water and carbon-di-oxide for 20ns in one > > node with 32 cores. After completion of 20ns run' I extended it for > further > > 15ns with tpbconv as follows- > > > > tpbconv -s 20ns_old.tpr -extend 15000 -o 15ns_new.tpr -cpi state.cpt > > mdrun -s 15ns_new.tpr -o last_15ns.trr > > > > The last 15ns run was carried out in one node with 12 cores. > > When I plot coulomb potential energy (short range) for whole 35ns > > trajectory, I observe a sharp rise at the extention time (i.e at the > > begining of last 15ns run). This sharp rise is not observed if the number > > of cores are kept same during extension. > > > > Any comments/suggestions on this observation will be beneficial to me. > > > > Thanks in advance. > > > > > > Bappa Ghosh > > Project Student > > ...................................... > > C/O -Dr Sudip Roy > > Scientist, > > CSIR-National Chemical Laboratory, > > Pune-411008,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. > -- 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.