| commit | ed86315f3d58c7b42334c220f3aed8a13e2be9cb | |
| author | Mark Abraham <mark.j.abraham@gmail.com> | |
| Mon, 23 Nov 2015 16:01:00 +0000 (23 17:01 +0100) | ||
| committer | Gerrit Code Review <gerrit@gerrit.gromacs.org> | |
| Fri, 11 Dec 2015 08:21:23 +0000 (11 09:21 +0100) | ||
| tree | 71dd6f378708b3a9d118859789b43d99dc2a8208 | treesnapshot (tar.gz zip) |
| parent | 8a663f65d34e0e5369bdc243dae9e684a30062a1 | commitdiff |
Stop global communication depending on integrator
In 488464e7, we removed the iterative case for the md-vv
integrator. This exposed a bug that I suspect has been there ever
since the first implementation of md-vv. Whether we do reduction on
the force virial should depend only on whether the main loop asked for
it, because we're planning to calculate quantities that need it,
e.g. pressure. Further discussion on Redmine.
Fixes #1858
Change-Id: I0fbce62a9732dac186aec687445dcb848151c4fd
In 488464e7, we removed the iterative case for the md-vv
integrator. This exposed a bug that I suspect has been there ever
since the first implementation of md-vv. Whether we do reduction on
the force virial should depend only on whether the main loop asked for
it, because we're planning to calculate quantities that need it,
e.g. pressure. Further discussion on Redmine.
Fixes #1858
Change-Id: I0fbce62a9732dac186aec687445dcb848151c4fd
| src/gromacs/mdlib/stat.cpp | diffblobblamehistory |