BioD PNPI Git Repos - alexxy/gromacs.git/commit

biod.pnpi.spb.ru / alexxy / gromacs.git / commit

author	Berk Hess <hess@kth.se>
	Fri, 21 Sep 2018 14:32:14 +0000 (16:32 +0200)
committer	Mark Abraham <mark.j.abraham@gmail.com>
	Fri, 5 Oct 2018 16:05:03 +0000 (18:05 +0200)
commit	d8f52d842d33370a16f390b266e273f6677fe0c4
tree	0bf6018545c1ddd8fc6d73be89e1f11ba2668acb	tree \| snapshot
parent	2c901694dbdaeac0d733ecf7c432f61dfabba771	commit \| diff

Add update groups to DD atom displacement

When using update groups, the DD cell size is limited by the
displacement of centers of geometry of update groups raher than
the displacement of atoms. This allows for smaller DD cells.

Change-Id: I3bf840d09d2ce770bd049c33624e577f7aa3b6a7

src/gromacs/domdec/domdec.cpp		diff \| blob \| history
src/gromacs/mdlib/calc_verletbuf.cpp		diff \| blob \| history
src/gromacs/mdlib/calc_verletbuf.h		diff \| blob \| history

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