| commit | 11395f380d11986299e230bb0c0504cf726a0f4b | |
| author | Christian Blau <cblau@gwdg.de> | |
| Mon, 9 Dec 2019 18:42:20 +0000 (9 19:42 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Sun, 15 Dec 2019 13:03:12 +0000 (15 14:03 +0100) | ||
| tree | da76e32c5b9bc2487689b5e030757283b78cf805 | treesnapshot (tar.gz zip) |
| parent | 2041753fe7d1d3325bbc8eba39179758cc4a4952 | commitdiff |
Fix densityfitting stalling and energies
Density guided simulations would stall when there were no atoms on a
node. Further, the energy contributions were added for every
participating node, resulting in wrong energies.
Both issues are fixed with this patch.
fixes: #3230
refs: #3235
Change-Id: Iab773993fb3f98bd154acaa1d3971e655182a2b2
Density guided simulations would stall when there were no atoms on a
node. Further, the energy contributions were added for every
participating node, resulting in wrong energies.
Both issues are fixed with this patch.
fixes: #3230
refs: #3235
Change-Id: Iab773993fb3f98bd154acaa1d3971e655182a2b2
| src/gromacs/applied_forces/densityfittingforceprovider.cpp | diffblobblamehistory |