tip4p_continue fails with -ntomp 8 -nt 8
In the past we always supported running test up to 8 (MPI/OpenMP) of each and all other tests still pass. tip4p_continue was broken by 819dc6c7f8be.
It works by adding "-dd 4 2 1". Why does the auto domain decomposition pick 8 1 1 for such a small input?
Make DD setup obey PME restrictions
When running with many MPI ranks relative to the system size
combined with OpenMP, the domain decomposition could choose a setup
with to few PME grid lines per rank along x, which resulted in
a fatal error. Now the PME grid restrictions are checked during
the domain decomposition setup.
#2 Updated by Berk Hess over 2 years ago
- Category set to mdrun
- Status changed from New to Fix uploaded
- Assignee set to Berk Hess
- Target version set to 2018
- Affected version changed from git master to 2016
Nx1x1 minimizes the PME communication, which apparently is more costly than the reduced PP communication for other setups here.
This setup now fails, because it uses OpenMP and it could not with the group scheme. I uploaded a fix for this.