Merge release-5-0 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / mdatom.c

diff --git a/src/gromacs/mdlib/mdatom.c b/src/gromacs/mdlib/mdatom.c
index 4f90b613478202d2bd136950ef101264aa74448f..d1722dedf172989c6616e38b7ff59f2d8746c115 100644 (file)
--- a/src/gromacs/mdlib/mdatom.c
+++ b/src/gromacs/mdlib/mdatom.c
@@ -34,18 +34,16 @@
  * To help us fund GROMACS development, we humbly ask that you cite
  * the research papers on the package. Check out http://www.gromacs.org.
  */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
 
 #include <math.h>
 
-#include "typedefs.h"
-#include "mdatoms.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/mdatoms.h"
+#include "gromacs/legacyheaders/qmmm.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/topology/mtop_util.h"
 #include "gromacs/utility/smalloc.h"
-#include "qmmm.h"
-#include "mtop_util.h"
-#include "gmx_omp_nthreads.h"
 
 #define ALMOST_ZERO 1e-30
 
@@ -120,6 +118,7 @@ void atoms2md(gmx_mtop_t *mtop, t_inputrec *ir,
     t_grpopts            *opts;
     gmx_groups_t         *groups;
     gmx_molblock_t       *molblock;
+    int                   nthreads gmx_unused;
 
     bLJPME = EVDW_PME(ir->vdwtype);
 
@@ -232,7 +231,8 @@ void atoms2md(gmx_mtop_t *mtop, t_inputrec *ir,
 
     alook = gmx_mtop_atomlookup_init(mtop);
 
-#pragma omp parallel for num_threads(gmx_omp_nthreads_get(emntDefault)) schedule(static)
+    nthreads = gmx_omp_nthreads_get(emntDefault);
+#pragma omp parallel for num_threads(nthreads) schedule(static)
     for (i = 0; i < md->nr; i++)
     {
         int      g, ag, molb;