*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2012,2014, by the GROMACS development team, led by
+ * Copyright (c) 2012,2014,2015, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
* 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 "gromacs/legacyheaders/perf_est.h"
#include <math.h>
-#include "perf_est.h"
-#include "physics.h"
+#include "gromacs/legacyheaders/types/commrec.h"
#include "gromacs/math/vec.h"
-#include "mtop_util.h"
-#include "types/commrec.h"
-#include "nbnxn_search.h"
-#include "nbnxn_consts.h"
-
+#include "gromacs/mdlib/nbnxn_consts.h"
+#include "gromacs/mdlib/nbnxn_search.h"
+#include "gromacs/topology/topology.h"
+#include "gromacs/utility/fatalerror.h"
/* Computational cost of bonded, non-bonded and PME calculations.
* This will be machine dependent.
*/
ndx = 0;
ndx_excl = 0;
+#if defined _ICC && __ICC == 1400 || defined __ICL && __ICL == 1400
+#pragma novector /* Work-around for incorrect vectorization */
+#endif
for (mb = 0; mb < mtop->nmolblock; mb++)
{
molt = &mtop->moltype[mtop->molblock[mb].type];
nq = 0;
nlj = 0;
*bChargePerturbed = FALSE;
+ *bTypePerturbed = FALSE;
for (mb = 0; mb < mtop->nmolblock; mb++)
{
molt = &mtop->moltype[mtop->molblock[mb].type];
nqlj = 0;
nq = 0;
*bChargePerturbed = FALSE;
+ *bTypePerturbed = FALSE;
for (mb = 0; mb < mtop->nmolblock; mb++)
{
molt = &mtop->moltype[mtop->molblock[mb].type];