Hi, Reply this old mail just for someone who may need the information. :) $gmxcheck -f state.cpt > > Checking file state.cpt > > # Atoms 186864 > Last frame -1 time 9362.500 > > > Item #frames Timestep (ps) > Step 1 > Time 1 > Lambda 1 > Coords 1 > Velocities 1 > Forces 0 > Box 1 The time 9362.500 here indicates that the .cpt file contains the information for the system at 9362.500 ps. If we use mdrun -s .tpr -cpi .cpt to continue the simulation, then mdrun will read the information from .cpt file for the system at 9362.500 ps, i.e. the simulation will begin to run from 9362.500 ps.
$gmxcheck -f 5-10.trr > > Checking file 5-10.trr > trn version: GMX_trn_file (single precision) > Reading frame 0 time 5169.500 > # Atoms 186864 > Reading frame 8000 time 9169.500 > > > Item #frames Timestep (ps) > Step 8395 0.5 > Time 8395 0.5 > Lambda 8395 0.5 > Coords 8395 0.5 > Velocities 8395 0.5 > Forces 0 > Box 8395 0.5 The actual simulation time that .trr file contains is from 5169.500 ps to 5169.500+8395*0.5 ps =9367 ps, i.e. .trr file contains the information for the sytem until 9367 ps. It is actually longer than 9362.500 ps in .cpt file since the intervals for output to .trr file and .cpt file are different. As mentioned before, if we restart the simulaiton use .cpt file, the simulation will begin from 9362.500 ps, i.e. the information for extra time (from 9362.500 ps to 9367 ps) in the old .trr file will be recalculated once the simulation is restarted. -CY -- View this message in context: http://gromacs.5086.n6.nabble.com/restarting-mdrun-tp4439719p4998190.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
