Hello all together, in my compilation of Gromacs 4.0.5 on JUGENE (a Blue Gene/P machine in Jülich), the -append option does not work properly. When i restart a simulation from a checkpoint, the mdrun recognizes the checkpoint and -append (one can see it in md.log), but instead of appending to md.log, traj.trr, ener.edr, it overwrites them. The file offsets in state.cpt (printed by gmxdump -cp) are shown here:
> number of output files = 3 > output filename = md.log > file_offset_high = 0 > file_offset_low = 21265 > output filename = traj.trr > file_offset_high = 0 > file_offset_low = 9021240 > output filename = ener.edr > file_offset_high = 0 > file_offset_low = 5872 The same distribution compiled for JUMP (a Power6 machine running under AIX) works correctly. Details to the machines can be found here http://www.fz-juelich.de/jsc/service/sco_ibmBGP http://www.fz-juelich.de/jsc/service/sco_ibmP6 Does anybody know how to solve/work around? At the moment i have to store continuations of a simulation run into different directories, which complicates analysing data, e.g. the calculation of time-dependent properties for the whole run. Many thanks in advance for any hints! Leonid _______________________________________________ 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/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/mailing_lists/users.php
