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Fix bug with 2D/3D triclinic DD
author
Berk Hess
<hess@kth.se>
Wed, 27 Jun 2018 12:14:42 +0000
(14:14 +0200)
committer
Mark Abraham
<mark.j.abraham@gmail.com>
Wed, 27 Jun 2018 22:34:47 +0000
(
00:34
+0200)
Recent commit
68ec0470
introduced a bug with detecting triclinic
dimensions during communication setup for 2D and 3D decomposition.
Change-Id: I345fd5f4387d3dc81b96ce14af185c02194b7087
src/gromacs/domdec/domdec.cpp
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diff --git
a/src/gromacs/domdec/domdec.cpp
b/src/gromacs/domdec/domdec.cpp
index b267afccf580c23f9b92c0a62c7e2ee8a8fd6c44..7d8df77ad30fdd262b35ffee95979b9b7ae3a2f1 100644
(file)
--- a/
src/gromacs/domdec/domdec.cpp
+++ b/
src/gromacs/domdec/domdec.cpp
@@
-5307,7
+5307,7
@@
static void setup_dd_communication(gmx_domdec_t *dd,
bool distanceIsTriclinic = false;
for (i = 0; i <= dim_ind; i++)
{
- if (ddbox->tric_dir[d
im
])
+ if (ddbox->tric_dir[d
d->dim[i]
])
{
distanceIsTriclinic = true;
}