Bug #2714
grompp does not correctly check nstexpanded nstcalcenergy compatibility
Description
nstexpanded was checking conditionally on ir->efep instead of ir->bExpanded. This might have led to incorrect energies being used for expanded ensemble sampling with free-energy=on and nstexpanded not a multiple of nstcalcenergy. I have not checked if results would actually be wrong in this case.
Associated revisions
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outdated or zero energies.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.
Change-Id: I79be9c5da55eaebb857bac6a98e6671720532e0e
History
#1 Updated by Gerrit Code Review Bot about 1 year ago
Gerrit received a related patchset '1' for Issue #2714.
Uploader: Berk Hess (hess@kth.se)
Change-Id: gromacs~release-2019~I554351e2c9873a71efbc6e803134eb744e229f1d
Gerrit URL: https://gerrit.gromacs.org/8616
#2 Updated by Berk Hess about 1 year ago
- Status changed from In Progress to Fix uploaded
Michael, could you check if this actually have allowed mdrun to generate incorrect results?
The simtemp regression test is affected by this.
#3 Updated by Gerrit Code Review Bot about 1 year ago
Gerrit received a related patchset '1' for Issue #2714.
Uploader: Berk Hess (hess@kth.se)
Change-Id: gromacs~release-2019~I67e4d00f7151ec9eb5dab6ca4e87b81ca12236e2
Gerrit URL: https://gerrit.gromacs.org/8622
#4 Updated by Gerrit Code Review Bot about 1 year ago
Gerrit received a related patchset '1' for Issue #2714.
Uploader: Berk Hess (hess@kth.se)
Change-Id: gromacs~release-2018~I79be9c5da55eaebb857bac6a98e6671720532e0e
Gerrit URL: https://gerrit.gromacs.org/8623
#5 Updated by Berk Hess about 1 year ago
- Status changed from Fix uploaded to Resolved
Applied in changeset e1e38bc34b826ed3b3cd9f9e06aa2b2eac168af0.
#6 Updated by Mark Abraham about 1 year ago
- Status changed from Resolved to Closed
Correct grompp nstexpanded/nstcalcenergy check
With expanded ensemble, but without free-energy perturbation, grompp
would not check if nstexpanded was a multiple of nstcalcenergy.
If the latter was not the case, results might have been incorrect.
Also added a check in mdrun to catch old, incorrect tpr files.
Fixes #2714
Change-Id: I554351e2c9873a71efbc6e803134eb744e229f1d