From: Berk Hess <hess@kth.se>
Date: Thu, 13 Dec 2018 10:59:49 +0000 (+0100)
Subject: Fix LINCS triangle constraining with OpenMP
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=46f2b82d91b28f47d86ed1831eefcede6731d6e1;p=alexxy%2Fgromacs.git

Fix LINCS triangle constraining with OpenMP

LINCS would only apply double the iterations to constraints
in triangles when the last OpenMP task contained at least one such
triangle.

Fixes #2808

Change-Id: I37a3d61c868f60387e536d3db3a4079deb6ae504
---

diff --git a/src/gromacs/mdlib/lincs.cpp b/src/gromacs/mdlib/lincs.cpp
index 0e15e5c8ed..543c1848dd 100644
--- a/src/gromacs/mdlib/lincs.cpp
+++ b/src/gromacs/mdlib/lincs.cpp
@@ -1377,7 +1377,7 @@ static void set_lincs_matrix(Lincs *li, real *invmass, real lambda)
         {
             set_lincs_matrix_task(li, &li->task[th], invmass,
                                   &ncc_triangle, &nCrossTaskTriangles);
-            ntriangle = li->task[th].ntriangle;
+            ntriangle += li->task[th].ntriangle;
         }
         GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
     }