| commit | ef0907ff0bdc0191434014b9a2116362c279a1d3 | |
| author | Berk Hess <hess@kth.se> | |
| Fri, 15 Jan 2016 09:47:19 +0000 (15 10:47 +0100) | ||
| committer | Gerrit Code Review <gerrit@gerrit.gromacs.org> | |
| Sun, 24 Jan 2016 09:43:12 +0000 (24 10:43 +0100) | ||
| tree | b83d3638a9a300cfded47442aa726cd21fc00902 | treesnapshot (tar.gz zip) |
| parent | 812a5e26258303368ace70b396a7369209328d1d | commitdiff |
Fix energy average with continuation
When continuing a run from a checkpoint file, the energies at
the restart step would always be added to the sum for the averages
in the energy file, even when the restart step was not a multiple
of nstcalcenergy. Now energy file are binary identical without
and with restarts.
Refs #1888.
Change-Id: If6a92a5cb2554a6b79854ebc3ff9b437bf7fbe7f
When continuing a run from a checkpoint file, the energies at
the restart step would always be added to the sum for the averages
in the energy file, even when the restart step was not a multiple
of nstcalcenergy. Now energy file are binary identical without
and with restarts.
Refs #1888.
Change-Id: If6a92a5cb2554a6b79854ebc3ff9b437bf7fbe7f
| src/programs/mdrun/md.cpp | diffblobblamehistory |