Feature #3114: Improve GPU update-constraints module
avoid calling GPU update setup is every search step
In md.cpp integrator->set() is called every search step even without DD which is an expesive call both on the CPU but especially on the GPU side and should be avoided unless repartitioning requires it.
#4 Updated by Szilárd Páll 7 months ago
Artem Zhmurov wrote:
Berk Hess wrote:
I noted this a long time ago and I thought we got rid of this.
That's a hack around it.
I had a (semi-)proper fix that did not make it into 2020 (https://gerrit.gromacs.org/c/gromacs/+/14897).
Should we use the above linked hack or do something better for 2020?