2014-08-21 17:45 GMT+01:00 Mark Abraham <mark.j.abra...@gmail.com>: > > Well in my *log file nothing about state or *cpi files is mentioned. > > > > Sounds like perhaps your combination of circumstances (-append, no old > output files provided for appending, maybe not even a checkpoint file > provided) is leading to mdrun silently doing the only thing it can do, > which is start again from either the -s or -cpi state. Your description of > "I > tried both state.cpt and prev_state.cpt and the beginning of new simulation > looks exactly the same" doesn't help fully - same as what? The start of the > first simulation, or the end of the first simulation? >
It is exactly the same as the start of the first simulation. Like I said, I did not have appropriate files from previous simulation in my scratch and I rerun it incorrectly I guess. Thank you for your detailed answer :). I think I will manage now to extend this simulation properly. -- 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.
