Bug #3334
Check for DD when increasing rlist is broken
Description
prepare_verlet_scheme(...), called from the runner, tries to increase the verlet buffer size (in increaseNstlist(...), pairlist_tuning.cpp). If domain decomposition is used, the trial buffer size is tested for DD (pairlist_tuning.cpp:294). The call to prepare_verlet_scheme does, however, occur before DD is set up, so this test for DD is never happening
History
#1 Updated by Berk Hess about 1 year ago
- Category set to mdrun
- Assignee set to Berk Hess
- Affected version - extra info deleted (
probably also earlier versions are affected, but needs to be checked)
I wonder if this is really an issue.
Now rlist might limit the domain decomposition, whereas before the domain decomposition would limit rlist. Both have advantages and disadvantages.
#2 Updated by Szilárd Páll about 1 year ago
Berk Hess wrote:
I wonder if this is really an issue.
Now rlist might limit the domain decomposition, whereas before the domain decomposition would limit rlist. Both have advantages and disadvantages.
Tricky tradeoff: this will limit scalability and cause more hassle for finding suitable DD setup. At the same time, for GPU simple non/less-scaling runs, we want even longer nslist which may require longer rlist.
I have no good idea what action to take now, but going forward, I think we might want to have the ability to strike a balance and tailor the automation around nstlist/rlist to take into account the DD requirements.