Pull group 0 shows up in logs, states one more group than actually exists - Redmine #2143
Archive from user: James Barnett
In md.log when using the pull code, there is always a “pull-group 0” output with no atoms. grompp does not accept “pull-group0-name”, etc, so the count should start at 1. Additionally, pull-ngroups always is set to one number higher than the actual number of pull groups set. For example, setting “pull-ngroups” to 2 in the mdp file results in the md.log stating that “pull-ngroups” is 3; the processed mdp file has the correct number. Additionally later in the log it states (using to virtual sites in this one, so no masses):
Will apply potential COM pulling
with 1 pull coordinate and 3 groups
Pull group 1: 1 atoms, mass 0.000
Pull group 2: 1 atoms, mass 0.000
(from redmine: issue id 2143, created on 2017-03-20 by gmxdefault, closed on 2018-01-02)
- Changesets:
- Revision fba92a59 by Erik Lindahl on 2018-01-02T11:12:37Z:
Don't write reference pull group 0 to log
This is an internal group used for absolute
references, which cannot be set by users, so
printing it just leads to confusion.
Fixes #2143.
Change-Id: I89ee3a0e3a65855735b745f4ed7615ca47bfd36a
- Revision 3891bbbb by Berk Hess on 2018-04-03T07:21:27Z:
Do not calculate COM for pull group 0
Pull group 0 is an absolute reference with coordinates 0,0,0,
so it is clearer to never compute its center of mass.
Refs #2143
Change-Id: Ifa974ab84afe303594c3b65e9567e0568bb151a9