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Fix LINCS triangle constraining with OpenMP
author
Berk Hess
<hess@kth.se>
Thu, 13 Dec 2018 10:59:49 +0000
(11:59 +0100)
committer
Paul Bauer
<paul.bauer.q@gmail.com>
Fri, 14 Dec 2018 13:23:20 +0000
(14:23 +0100)
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
src/gromacs/mdlib/lincs.cpp
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diff --git
a/src/gromacs/mdlib/lincs.cpp
b/src/gromacs/mdlib/lincs.cpp
index 0e15e5c8ede23a5cc9e5be756951908e2bcf0609..543c1848dd2a2239f1848676de5e3aa04f22f474 100644
(file)
--- 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;
}