Bug #1096
Make sure CPU Generalized Born interactions work
Description
Possibly related to Berk's issue with constraints in particle decomposition. For this issue we should mainly make sure the GB kernels work.
Associated revisions
History
#1 Updated by Erik Lindahl over 6 years ago
- Status changed from New to In Progress
- Assignee set to Erik Lindahl
#3 Updated by Erik Lindahl over 6 years ago
- Status changed from In Progress to Closed
#4 Updated by Berk Hess about 6 years ago
- Affected version set to N/A
The GB radii calculation still doesn't use the SSE2 code in the 4.6 release.
The commit message mentions a pending patch that fixes this. Where is that patch?
Fixed GB interactions for release-4-6
Release-4-6 was not using the correct GB kernels,
but the non-GB electrostatics cutoff kernel. In addition,
the accelerated kernels unrolled more than a factor 2 had
a bug that caused a small error in the forces. Both these
issues have been fixed, and the GB results now match
release-4.5.
Note: The GB radius calculations are still only done
in C, but the accelerated options will be re-enabled in
a pending patch (separated for clarity).
Fixes #1096.
Change-Id: I40151b9a9f1920006bfe9a39a8719698a824bfac
fix
Change-Id: I45630252d6a9c05a7f3695a7e6d07dcd13e0a25c