| commit | 626e3818a325f07add061fed5287ced77697a58a | |
| author | Berk Hess <hess@kth.se> | |
| Tue, 30 Oct 2018 08:46:53 +0000 (30 09:46 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Wed, 31 Oct 2018 12:33:40 +0000 (31 13:33 +0100) | ||
| tree | 381b5d1c0f2f005b85061bf0e52fa2d891a21585 | treesnapshot (tar.gz zip) |
| parent | b51dbae2a81a1f719c96442f7120ff0807fa1e49 | commitdiff |
Work around expanded ensemble issues
Two bugs could cause expanded ensemble sampling to use
outdated or zero energies. In these cases mdrun now modifies
nstcalcenergy to 1 to avoid these bugs.
Note: This change should not be merged upstream, since there
is a proper fix for release-2019.
Refs #2714
Refs #2718
Change-Id: I79be9c5da55eaebb857bac6a98e6671720532e0e
Two bugs could cause expanded ensemble sampling to use
outdated or zero energies. In these cases mdrun now modifies
nstcalcenergy to 1 to avoid these bugs.
Note: This change should not be merged upstream, since there
is a proper fix for release-2019.
Refs #2714
Refs #2718
Change-Id: I79be9c5da55eaebb857bac6a98e6671720532e0e
| docs/release-notes/2018/2018.4.rst | diffblobblamehistory | |
| src/programs/mdrun/md.cpp | diffblobblamehistory |