On Fri, 3 Jun 2011 18:26:17 -0400 Dimitar Pachov <dpac...@brandeis.edu> wrote: > If one uses that option and the run is restarted and is again > restarted before reaching the point of attempting to write a file, > then things are lost, and most importantly, the most important piece > of data, that being the trajectory file, could be completely lost! I > don't know the code behind the checkpointing & appending, but I can > see how easy one can overwrite 100ns trajectories, for example, and > "obtain" the same trajectories of size .... 0.
So you are referring to the case where you have multiple, independent processes all using the same trajectory file. Yes, this will probably lead to problems, unless the trajectory file is somehow locked. So: does GROMACS lock the trajectory files it operates upon? If not, it should. -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.leht...@helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.leht...@helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- -- 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
