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(parent: 8453957) | patch
fixed bug with Verlet + DD + bonded atom communication
authorBerk Hess <hess@kth.se>
Thu, 10 Jan 2013 16:08:44 +0000 (17:08 +0100)
committerBerk Hess <hess@kth.se>
Thu, 10 Jan 2013 16:08:44 +0000 (17:08 +0100)
commit5b99ed81d396790f57665b56ac673c1778ef02bf
treefc7ae4aee8f8dc156bd5c6156c86571e5e50c9c7tree | snapshot
parent84539574e4afc37bb24ea4564e9ee31aab96fab4commit | diff
fixed bug with Verlet + DD + bonded atom communication

Atoms communicated for bonded interactions can be beyond the cut-off
distance. Such atoms are now put placed in an extra row in the grid.
Fixes #1114

Also improved the performance of the nbnxn grid sorting, especially
for inhomogeneous systems.

Change-Id: Ibe5ba24af95959f5dadd89584e2315da60b55091
src/mdlib/nbnxn_search.c diff | blob | history
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