> Hi All, > > I have run an extended simulation for 90ns like this: (my previous run was > for 10ns) > > grompp -f new.mdp -c old.tpr -o new.tpr > mdrun -s new.tpr -cpi old.cpt > > I output mdrun STDOUT to an output file and it looks like this: > > ############################################## > > Back Off! I just backed up traj.trr to ./#traj.trr.2# > > Back Off! I just backed up traj_comp.xtc to ./#traj_comp.xtc.2# > > Back Off! I just backed up ener.edr to ./#ener.edr.2# > starting mdrun 'Protein in water' > 90000000 steps, 90000.0 ps (continuing from step 10000000, 10000.0 ps). > > NOTE: Turning on dynamic load balancing > > > Writing final coordinates. > > Average load imbalance: 2.3 % > Part of the total run time spent waiting due to load imbalance: 0.8 % > Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 > % Y 0 % > Average PME mesh/force load: 0.716 > Part of the total run time spent waiting due to PP/PME imbalance: 3.3 % > > > Core t (s) Wall t (s) (%) > Time: 9377991.988 379495.043 2471.2 > 4d09h24:55 > (ns/day) (hour/ns) > Performance: 18.214 1.318 > > ########################################################## > > I was expecting the new files to be generated with names "new.xtc".. > "new.edr" ...etc, but I see in the output file the files generated are : > (Moreover, there is no "new.log" file after the run finished)
You didn't pass the 'default filename' flag (-deffnm) in the mdrun command. > > traj_comp.xtc, traj.trr and ener.edr. > > Can someone please tell me why this happened or if something wrong has > happened during the run? > > Thanks, > DK -- 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.