dd121 regressiontest fails with >=4 MPI ranks + OpenMP
E.g. with 4 MPI and 2 OpenMP I get:
checkpot.out (3 errors), checkforce.out (2 errors)
Angle step 20: 31.0352, step 20: 31.5902
Proper Dih. step 20: 20.253, step 20: 19.9199
Improper Dih. step 20: 5.84165, step 20: 5.98111
I get the error both the GCC (4.9.3) and ICC (16).
Fix vsite bug with MPI+OpenMP
The recent commit b7e4f30d caused non-local virtual sites not be
treated when using OpenMP. This means their coordinates lagged one
step behind and their forces are not spread to the atoms, leading
to small errors in the forces. Note that non-local virtual sites are
only used when local virtual sites use them as a constructing atom;
the most common case is a C/N in a CH3/NH3 group with vsite H's.
Also added a check on the vsite count for debug builds.
#1 Updated by Berk Hess about 4 years ago
- Subject changed from dd121 regressiontest fails with >=4 MPI ranks to dd121 regressiontest fails with >=4 MPI ranks + OpenMP
- Category changed from testing to mdrun
- Status changed from New to In Progress
- Assignee set to Berk Hess
- Priority changed from Normal to High
- Target version set to 2016
This is an OpenMP in the vsite code rather than an MPI issue.