| commit | 302c09c50c4669538c32b7e3b9bb22e52606955d | |
| author | Berk Hess <hess@kth.se> | |
| Mon, 18 Jan 2016 15:22:25 +0000 (18 16:22 +0100) | ||
| committer | Gerrit Code Review <gerrit@gerrit.gromacs.org> | |
| Sun, 24 Jan 2016 11:17:05 +0000 (24 12:17 +0100) | ||
| tree | f40e237c9e84458127c939f2640858e9e0f13434 | treesnapshot (tar.gz zip) |
| parent | 9ba766efd10c61f68ed9cf91d8e10dfdb05256ec | commitdiff |
Fix exact continuation from non-energy steps
At continuation of a run, from e.g. checkpoint file, the energy of
the first step would be printed to log file. This caused different
code paths to be used, which prevents exact continuation of runs.
Now the print to log at the first step is skipped when starting from
a checkpoint file (unless step % nstlog == 0).
Fixes #1888.
Change-Id: I9edc1efa884d1995cf03d9f4c2a60c675849c354
At continuation of a run, from e.g. checkpoint file, the energy of
the first step would be printed to log file. This caused different
code paths to be used, which prevents exact continuation of runs.
Now the print to log at the first step is skipped when starting from
a checkpoint file (unless step % nstlog == 0).
Fixes #1888.
Change-Id: I9edc1efa884d1995cf03d9f4c2a60c675849c354
| src/programs/mdrun/md.cpp | diffblobblamehistory |