Dear all, I'm receiving a "timesteps don't match" error, due to a wobble in the time between steps for my xtc trajectory file. The source of the wobble is mysterious.
I'm running gromacs-4.5.5 with plumed patches for a very long trajectory using double precision code with a time step of 2fs and xtc frames every 200fs. The trajectory was run in 24 hour chunks, with a continuation with -append over all the chunks. The timing fit precisely the values set over many, many chunks. Unfortunately, I was trying to consolidate some disk space and lost my log file, which kept me from simply running mdrun_d with -append to continue the trajectory as I had been doing. I started a new trajectory with the checkpoint file by extending the tpr with tpbconv, and then continued appending to the output from that. The beginning time is correct, beginning right after the end of the first trajectory. However, every frame is separated from the next by 187.5 fs or 218.75 fs, repeatedly. I've checked my input files, my cpt checkpoint and my tpr run file --- there are no step values like that at all, and the xtc output time continues to be set as every 100 steps, with a step time of 2fs. Where should I look to identify the source of this wobble? Has anyone seen anything similar? Alex Peyser -- 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
