Use of GB in parallel and/or with all-vs-all kernels needs a mention in the manual - Redmine #753
Currently, I think the manual makes no mention of any of the details of running Generalized Born calculations in parallel, nor about the use of the all-vs-all loops.
In particular, GB simulations without cut-offs using those loops silently trigger PD, which is confusing when PD-related error messages subsequently result. There’s been at least one gmx-users thread because of it.
I think the correct person to whom to assign this is Per Larsson, but I don’t think he’s currently on the Redmine manual project. I’ll email him so it comes to his attention.
(from redmine: issue id 753, created on 2011-05-17 by mark.j.abraham, closed on 2014-05-12)
- Relations:
- relates #1292 (closed)
- relates #1971 (closed)