From: David van der Spoel <spoel@xray.bmc.uu.se>
Date: Sat, 30 Aug 2014 14:17:38 +0000 (+0200)
Subject: Fixes issue with vsiten and verlet buffers.
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=0336ab2d9dad7fe9db608620ad7b1ee146f70bce;p=alexxy%2Fgromacs.git

Fixes issue with vsiten and verlet buffers.

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
---

diff --git a/src/kernel/calc_verletbuf.c b/src/kernel/calc_verletbuf.c
index b685d37a51..64a79f7530 100644
--- 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.