From 0be497b7a9ea605dad3780c479c3018f3c93bc41 Mon Sep 17 00:00:00 2001
From: David van der Spoel <spoel@xray.bmc.uu.se>
Date: Wed, 2 Aug 2017 09:15:50 +0200
Subject: [PATCH] Worked around missing OpenMP implementation in orires.

The orientation restraint code is not aware of OpenMP threads
and uses some global information. By only running it on the
master node results are now independent of number of threads
used.

Fixes #2223

Change-Id: Ie86f4bd4e645fa71a58114950f6a297b5788e022
---
 src/gromacs/listed-forces/listed-forces.cpp | 11 +++++++++++
 1 file changed, 11 insertions(+)

diff --git a/src/gromacs/listed-forces/listed-forces.cpp b/src/gromacs/listed-forces/listed-forces.cpp
index 8113493caf..e5021b19a2 100644
--- a/src/gromacs/listed-forces/listed-forces.cpp
+++ b/src/gromacs/listed-forces/listed-forces.cpp
@@ -361,6 +361,17 @@ calc_one_bond(int thread,
             v = 0;
         }
 #endif
+        else if (ftype == F_ORIRES)
+        {
+            if (thread == 0)
+            {
+                v = interaction_function[ftype].ifunc(nbonds*nat1, iatoms,
+                                                      idef->iparams,
+                                                      x, f, fshift,
+                                                      pbc, g, lambda[efptFTYPE], &(dvdl[efptFTYPE]),
+                                                      md, fcd, global_atom_index);
+            }
+        }
         else
         {
             v = interaction_function[ftype].ifunc(nbn, iatoms+nb0,
-- 
2.11.4.GIT