From f33670dab29ce7663ddb2be3597d7ef5c59f84d9 Mon Sep 17 00:00:00 2001
From: Berk Hess <hess@kth.se>
Date: Mon, 12 Aug 2013 13:13:47 +0200
Subject: [PATCH] mdrun without OpenMP with thread-MPI now uses all cores

With the Verlet scheme, mdrun compiled without OpenMP would
often run on a single MPI-thread only.
Fixes #1317

Change-Id: I8fc43fe933ba23047f0ee9368ad9105cfc62eb4a
---
 src/kernel/runner.c | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/src/kernel/runner.c b/src/kernel/runner.c
index 285f926414..3ca6a4b579 100644
--- a/src/kernel/runner.c
+++ b/src/kernel/runner.c
@@ -775,6 +775,14 @@ static void check_and_update_hw_opt(gmx_hw_opt_t *hw_opt,
     }
 #endif
 
+#ifndef GMX_OPENMP
+    if (hw_opt->nthreads_omp > 1)
+    {
+        gmx_fatal(FARGS, "More than 1 OpenMP thread requested, but Gromacs was compiled without OpenMP support");
+    }
+    hw_opt->nthreads_omp = 1;
+#endif
+
     if (hw_opt->nthreads_tot > 0 && hw_opt->nthreads_omp_pme <= 0)
     {
         /* We have the same number of OpenMP threads for PP and PME processes,
-- 
2.22.0