Bug #2815
gmx msd -mol broken
Description
In a simplification of gmx msd a bug was introduced such that the -mol flag does not work anymore. See https://gerrit.gromacs.org/#/c/8789/
Associated revisions
MSD tests for the -mol option.
Had to free some memory as well to make tests pass.
Added basic code for running grompp.
Renamed spc5 files in simulationdatabase that are used
in src/programs/mdrun/tests to tip3p5 since they were
in fact using tip3p and in this manner a conflict with
the gmx_msd tests is avoided.
TODO: re-use the grompp code in moduletest.cpp
from src/programs/mdrun/tests
Part of #2815
Change-Id: I5d5d33f431f1d3089ebaef54b6388348d47ce6e2
History
#1 Updated by Gerrit Code Review Bot about 2 years ago
Gerrit received a related patchset '2' for Issue #2815.
Uploader: David van der Spoel (spoel@xray.bmc.uu.se)
Change-Id: gromacs~master~Ie0ae90febf1e170b2c1743ef63b36a567fdabff4
Gerrit URL: https://gerrit.gromacs.org/8873
#2 Updated by Gerrit Code Review Bot about 2 years ago
Gerrit received a related patchset '1' for Issue #2815.
Uploader: David van der Spoel (spoel@xray.bmc.uu.se)
Change-Id: gromacs~master~I5d5d33f431f1d3089ebaef54b6388348d47ce6e2
Gerrit URL: https://gerrit.gromacs.org/8875
#3 Updated by David van der Spoel about 2 years ago
Code has been reverted.
#4 Updated by David van der Spoel about 2 years ago
- Status changed from New to Closed
Revert "Removed t_topology from gmx msd"
This reverts commit b9e0922af7eccbb4b9110dd0ea99cdac0244a27a.
See #2815
Change-Id: Ie0ae90febf1e170b2c1743ef63b36a567fdabff4