Fix bug in Lincs GPU setup
authorAlan Gray <alangray3@gmail.com>
Thu, 3 Sep 2020 12:34:39 +0000 (12:34 +0000)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 3 Sep 2020 12:34:39 +0000 (12:34 +0000)
commit686cec44c93236a2969b97f6b9a682e4df936191
treedb6c8e15d7c6d7a73fa62d64da9ccfb86c432d21
parent3f24dd8ed74502f3fb90eb39a0806c84a6381181
Fix bug in Lincs GPU setup

Memory re-allocation was previously only triggered if the number of
constraints threads increases. But the sizes also depend on the value
of "maxCoupledConstraints", and its possible that this can increase
without the number of constraints threads increasing. This change
fixes by also triggering the reallocation when the value of
maxCoupledConstraints is increased.

(cherry picked from 87372d0ffd610943928aeb6b56fc3fb96b0c30f5)
docs/release-notes/2019/2019.6.rst
src/gromacs/mdlib/lincs_cuda.cu