* the research papers on the package. Check out http://www.gromacs.org.
*/
+#include "gmxpre.h"
+
+#include "nbnxn_search.h"
+
#include "config.h"
+#include <assert.h>
#include <math.h>
#include <string.h>
-#include <assert.h>
-#include "types/commrec.h"
-#include "macros.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/ns.h"
+#include "gromacs/legacyheaders/types/commrec.h"
#include "gromacs/math/utilities.h"
#include "gromacs/math/vec.h"
-#include "nbnxn_consts.h"
-/* nbnxn_internal.h included gromacs/simd/macros.h */
-#include "nbnxn_internal.h"
-#ifdef GMX_NBNXN_SIMD
-#include "gromacs/simd/vector_operations.h"
-#endif
-#include "nbnxn_atomdata.h"
-#include "nbnxn_search.h"
-#include "gmx_omp_nthreads.h"
-#include "nrnb.h"
-#include "ns.h"
-
+#include "gromacs/mdlib/nb_verlet.h"
+#include "gromacs/mdlib/nbnxn_atomdata.h"
+#include "gromacs/mdlib/nbnxn_consts.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/utility/smalloc.h"
+/* nbnxn_internal.h included gromacs/simd/macros.h */
+#include "gromacs/mdlib/nbnxn_internal.h"
+#ifdef GMX_SIMD
+#include "gromacs/simd/vector_operations.h"
+#endif
+
#ifdef NBNXN_SEARCH_BB_SIMD4
/* Always use 4-wide SIMD for bounding box calculations */
float *bbcz;
nbnxn_bb_t *bb;
int ncd, sc;
+ int nthreads gmx_unused;
grid = &nbs->grid[0];
bbcz = grid->bbcz_simple;
bb = grid->bb_simple;
-#pragma omp parallel for num_threads(gmx_omp_nthreads_get(emntPairsearch)) schedule(static)
+ nthreads = gmx_omp_nthreads_get(emntPairsearch);
+#pragma omp parallel for num_threads(nthreads) schedule(static)
for (sc = 0; sc < grid->nc; sc++)
{
int c, tx, na;
}
#ifdef GMX_NBNXN_SIMD_4XN
-#include "nbnxn_search_simd_4xn.h"
+#include "gromacs/mdlib/nbnxn_search_simd_4xn.h"
#endif
#ifdef GMX_NBNXN_SIMD_2XNN
-#include "nbnxn_search_simd_2xnn.h"
+#include "gromacs/mdlib/nbnxn_search_simd_2xnn.h"
#endif
/* Plain C or SIMD4 code for making a pair list of super-cell sci vs scj.
{
int nsci, ncj4, nexcl;
int n, i;
+ int nthreads gmx_unused;
if (nblc->bSimple)
{
/* Each thread should copy its own data to the combined arrays,
* as otherwise data will go back and forth between different caches.
*/
-#pragma omp parallel for num_threads(gmx_omp_nthreads_get(emntPairsearch)) schedule(static)
+ nthreads = gmx_omp_nthreads_get(emntPairsearch);
+#pragma omp parallel for num_threads(nthreads) schedule(static)
for (n = 0; n < nnbl; n++)
{
int sci_offset;