From: Paul Bauer Date: Fri, 14 Jun 2019 04:54:44 +0000 (+0200) Subject: Merge branch release-2018 into release-2019 X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=3b807e8e47be8be03ca90c9b5da6c7c43a78060a;p=alexxy%2Fgromacs.git Merge branch release-2018 into release-2019 Change-Id: I50c1c93898246a8cbb9198227e1e77d483393bab --- 3b807e8e47be8be03ca90c9b5da6c7c43a78060a diff --cc docs/CMakeLists.txt index 62d0224211,96acd62c3b..0c5c64d920 --- a/docs/CMakeLists.txt +++ b/docs/CMakeLists.txt @@@ -360,25 -123,9 +360,26 @@@ if (SPHINX_FOUND dev-manual/tools.rst dev-manual/uncrustify.rst fragments/doxygen-links.rst + how-to/index.rst + how-to/beginners.rst + how-to/topology.rst + how-to/special.rst + how-to/visualize.rst install-guide/index.rst release-notes/index.rst + release-notes/2019/2019.3.rst + release-notes/2019/2019.2.rst + release-notes/2019/2019.1.rst + release-notes/2019/major/highlights.rst + release-notes/2019/major/features.rst + release-notes/2019/major/performance.rst + release-notes/2019/major/tools.rst + release-notes/2019/major/bugs-fixed.rst + release-notes/2019/major/removed-functionality.rst + release-notes/2019/major/deprecated-functionality.rst + release-notes/2019/major/portability.rst + release-notes/2019/major/miscellaneous.rst + release-notes/2018/2018.7.rst release-notes/2018/2018.6.rst release-notes/2018/2018.5.rst release-notes/2018/2018.4.rst diff --cc src/gromacs/mdlib/nbnxn_search.cpp index db292857fd,10af3399bf..8399236d14 --- a/src/gromacs/mdlib/nbnxn_search.cpp +++ b/src/gromacs/mdlib/nbnxn_search.cpp @@@ -1,7 -1,7 +1,7 @@@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2012,2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by - * Copyright (c) 2012,2013,2014,2015,2016,2017,2019, by the GROMACS development team, led by ++ * Copyright (c) 2012,2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@@ -3956,16 -3926,12 +3982,12 @@@ static int countClusterpairs(const in * to reduction of parts of the force buffer that could be avoided. But since * the original lists are quite balanced, this will only give minor overhead. */ -static void rebalanceSimpleLists(int numLists, - nbnxn_pairlist_t * const * const srcSet, - nbnxn_pairlist_t **destSet, - nbnxn_search_work_t *searchWork) +static void rebalanceSimpleLists(int numLists, + nbnxn_pairlist_t * const * const srcSet, + nbnxn_pairlist_t **destSet, + gmx::ArrayRef searchWork) { - int ncjTotal = 0; - for (int s = 0; s < numLists; s++) - { - ncjTotal += srcSet[s]->ncjInUse; - } + int ncjTotal = countClusterpairs(numLists, srcSet); int ncjTarget = (ncjTotal + numLists - 1)/numLists; #pragma omp parallel num_threads(numLists)