| commit | 564a67c0872ad00cd314d69029dac8e3fde1b471 | |
| author | Pascal Merz <pascal.merz@colorado.edu> | |
| Thu, 20 Sep 2018 22:19:27 +0000 (20 16:19 -0600) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Fri, 21 Sep 2018 08:08:16 +0000 (21 10:08 +0200) | ||
| tree | 15b7eae6bffb6cc493e49ebfd0fd09fb865d59cb | treesnapshot (tar.gz zip) |
| parent | 2a77f97d289c089ec4e7ec6af75a73d9c2f5b08f | commitdiff |
Make CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS require global communication
Currently, giving the CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS flag, but
none of CGLO_TEMPERATURE, CGLO_STOPCM, CGLO_PRESSURE, CGLO_CONSTRAINT, or
CGLO_ENERGY does not prompt global_stat() in compute_globals(). This has
currently no implications because this specific flag is never set without
at least one of the others, but it is not intuitive and becomes a problem
when setting up a rerun without temperature calculation. This change fixes
this.
Refs #1868, #2647
Change-Id: I53b4dd9a1b7b273f1ce99e8e8c78bf386a693842
Currently, giving the CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS flag, but
none of CGLO_TEMPERATURE, CGLO_STOPCM, CGLO_PRESSURE, CGLO_CONSTRAINT, or
CGLO_ENERGY does not prompt global_stat() in compute_globals(). This has
currently no implications because this specific flag is never set without
at least one of the others, but it is not intuitive and becomes a problem
when setting up a rerun without temperature calculation. This change fixes
this.
Refs #1868, #2647
Change-Id: I53b4dd9a1b7b273f1ce99e8e8c78bf386a693842
| src/gromacs/mdlib/md_support.cpp | diffblobblamehistory |