Pull group 0 shows up in logs, states one more group than actually exists
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
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.
#2 Updated by Berk Hess over 2 years ago
- Category set to mdrun
- Status changed from New to Accepted
- Assignee set to Berk Hess
- Priority changed from Normal to Low
Group 0 is (only) used for absolute reference. It's coordinates are 0,0,0. I did this to avoid having to add a group and changing the user numbering. I suppose we should simply avoid printing it.