* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
+#include "gmxpre.h"
+
+#include "nbnxn_kernel_ref.h"
+
#include "config.h"
-#include <math.h>
#include <assert.h>
+#include <math.h>
-#include "typedefs.h"
-#include "force.h"
-#include "gmx_omp_nthreads.h"
-
+#include "gromacs/legacyheaders/force.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/math/vec.h"
+#include "gromacs/mdlib/nb_verlet.h"
+#include "gromacs/mdlib/nbnxn_consts.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_common.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/utility/smalloc.h"
-#include "nbnxn_kernel_ref.h"
-#include "../nbnxn_consts.h"
-#include "nbnxn_kernel_common.h"
-
/*! \brief Typedefs for declaring lookup tables of kernel functions.
*/
/* Analytical reaction-field kernels */
#define CALC_COUL_RF
#define LJ_CUT
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_CUT
#define LJ_FORCE_SWITCH
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_FORCE_SWITCH
#define LJ_POT_SWITCH
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_POT_SWITCH
#define LJ_EWALD
#define LJ_CUT
#define LJ_EWALD_COMB_GEOM
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_EWALD_COMB_GEOM
#define LJ_EWALD_COMB_LB
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_EWALD_COMB_LB
#undef LJ_CUT
#undef LJ_EWALD
/* Tabulated exclusion interaction electrostatics kernels */
#define CALC_COUL_TAB
#define LJ_CUT
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_CUT
#define LJ_FORCE_SWITCH
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_FORCE_SWITCH
#define LJ_POT_SWITCH
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_POT_SWITCH
#define LJ_EWALD
#define LJ_CUT
#define LJ_EWALD_COMB_GEOM
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_EWALD_COMB_GEOM
#define LJ_EWALD_COMB_LB
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_EWALD_COMB_LB
#undef LJ_CUT
#undef LJ_EWALD
/* Twin-range cut-off kernels */
#define VDW_CUTOFF_CHECK
#define LJ_CUT
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_CUT
#define LJ_FORCE_SWITCH
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_FORCE_SWITCH
#define LJ_POT_SWITCH
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_POT_SWITCH
#define LJ_EWALD
#define LJ_CUT
#define LJ_EWALD_COMB_GEOM
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_EWALD_COMB_GEOM
#define LJ_EWALD_COMB_LB
-#include "nbnxn_kernel_ref_includes.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref_includes.h"
#undef LJ_EWALD_COMB_LB
#undef LJ_CUT
#undef LJ_EWALD
int coult;
int vdwt;
int nb;
+ int nthreads gmx_unused;
nnbl = nbl_list->nnbl;
nbl = nbl_list->nbl;
gmx_incons("Unsupported vdwtype in nbnxn reference kernel");
}
-#pragma omp parallel for schedule(static) num_threads(gmx_omp_nthreads_get(emntNonbonded))
+ nthreads = gmx_omp_nthreads_get(emntNonbonded);
+#pragma omp parallel for schedule(static) num_threads(nthreads)
for (nb = 0; nb < nnbl; nb++)
{
nbnxn_atomdata_output_t *out;