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Fixes issue with vsiten and verlet buffers.
author
David van der Spoel
<spoel@xray.bmc.uu.se>
Sat, 30 Aug 2014 14:17:38 +0000
(16:17 +0200)
committer
David van der Spoel
<spoel@xray.bmc.uu.se>
Sat, 30 Aug 2014 14:17:38 +0000
(16:17 +0200)
A loop counter for a loop over vsiten did not take into
account that multiple entries make up one vsiten
particle. Part of #1579.
Change-Id: Ic9a79e89ea9ef8f9f529c9d4a6c5cf05f65e9c7d
src/kernel/calc_verletbuf.c
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diff --git
a/src/kernel/calc_verletbuf.c
b/src/kernel/calc_verletbuf.c
index b685d37a5177c9c6461b550fdc3d089dd308397d..64a79f753020fe105f857c9d359f385153a00a60 100644
(file)
--- a/
src/kernel/calc_verletbuf.c
+++ b/
src/kernel/calc_verletbuf.c
@@
-268,6
+268,8
@@
static void get_vsite_masses(const gmx_moltype_t *moltype,
inv_mass += coeff*coeff/m_aj;
}
vsite_m[a1] = 1/inv_mass;
+ /* Correct for loop increment of i */
+ i += j - 1 - NRAL(ft);
break;
default:
/* Use the mass of the lightest constructing atom.