#endif
#include <math.h>
+#include <assert.h>
#include "typedefs.h"
#include "vec.h"
-#include "smalloc.h"
+#include "gromacs/utility/smalloc.h"
#include "force.h"
#include "gmx_omp_nthreads.h"
#include "nbnxn_kernel_ref.h"
/* Analytical reaction-field kernels */
#define CALC_COUL_RF
+#define LJ_CUT
#include "nbnxn_kernel_ref_includes.h"
-#define VDW_FORCE_SWITCH
+#undef LJ_CUT
+#define LJ_FORCE_SWITCH
#include "nbnxn_kernel_ref_includes.h"
-#undef VDW_FORCE_SWITCH
-#define VDW_POT_SWITCH
+#undef LJ_FORCE_SWITCH
+#define LJ_POT_SWITCH
#include "nbnxn_kernel_ref_includes.h"
-#undef VDW_POT_SWITCH
+#undef LJ_POT_SWITCH
+#define LJ_EWALD
+#define LJ_CUT
+#define LJ_EWALD_COMB_GEOM
+#include "nbnxn_kernel_ref_includes.h"
+#undef LJ_EWALD_COMB_GEOM
+#define LJ_EWALD_COMB_LB
+#include "nbnxn_kernel_ref_includes.h"
+#undef LJ_EWALD_COMB_LB
+#undef LJ_CUT
+#undef LJ_EWALD
#undef CALC_COUL_RF
/* Tabulated exclusion interaction electrostatics kernels */
#define CALC_COUL_TAB
+#define LJ_CUT
+#include "nbnxn_kernel_ref_includes.h"
+#undef LJ_CUT
+#define LJ_FORCE_SWITCH
#include "nbnxn_kernel_ref_includes.h"
-#define VDW_FORCE_SWITCH
+#undef LJ_FORCE_SWITCH
+#define LJ_POT_SWITCH
#include "nbnxn_kernel_ref_includes.h"
-#undef VDW_FORCE_SWITCH
-#define VDW_POT_SWITCH
+#undef LJ_POT_SWITCH
+#define LJ_EWALD
+#define LJ_CUT
+#define LJ_EWALD_COMB_GEOM
#include "nbnxn_kernel_ref_includes.h"
-#undef VDW_POT_SWITCH
+#undef LJ_EWALD_COMB_GEOM
+#define LJ_EWALD_COMB_LB
+#include "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"
+#undef LJ_CUT
+#define LJ_FORCE_SWITCH
#include "nbnxn_kernel_ref_includes.h"
-#define VDW_FORCE_SWITCH
+#undef LJ_FORCE_SWITCH
+#define LJ_POT_SWITCH
#include "nbnxn_kernel_ref_includes.h"
-#undef VDW_FORCE_SWITCH
-#define VDW_POT_SWITCH
+#undef LJ_POT_SWITCH
+#define LJ_EWALD
+#define LJ_CUT
+#define LJ_EWALD_COMB_GEOM
#include "nbnxn_kernel_ref_includes.h"
-#undef VDW_POT_SWITCH
+#undef LJ_EWALD_COMB_GEOM
+#define LJ_EWALD_COMB_LB
+#include "nbnxn_kernel_ref_includes.h"
+#undef LJ_EWALD_COMB_LB
+#undef LJ_CUT
+#undef LJ_EWALD
#undef VDW_CUTOFF_CHECK
#undef CALC_COUL_TAB
};
enum {
- vdwtCUT, vdwtFSWITCH, vdwtPSWITCH, vdwtNR
+ vdwtCUT, vdwtFSWITCH, vdwtPSWITCH, vdwtEWALDGEOM, vdwtEWALDLB, vdwtNR
};
p_nbk_func_noener p_nbk_c_noener[coultNR][vdwtNR] =
{
- { nbnxn_kernel_ElecRF_VdwLJ_F_ref, nbnxn_kernel_ElecRF_VdwLJFsw_F_ref, nbnxn_kernel_ElecRF_VdwLJPsw_F_ref },
- { nbnxn_kernel_ElecQSTab_VdwLJ_F_ref, nbnxn_kernel_ElecQSTab_VdwLJFsw_F_ref, nbnxn_kernel_ElecQSTab_VdwLJPsw_F_ref },
- { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_F_ref }
+ { nbnxn_kernel_ElecRF_VdwLJ_F_ref, nbnxn_kernel_ElecRF_VdwLJFsw_F_ref, nbnxn_kernel_ElecRF_VdwLJPsw_F_ref, nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_ref, nbnxn_kernel_ElecRF_VdwLJEwCombLB_F_ref },
+ { nbnxn_kernel_ElecQSTab_VdwLJ_F_ref, nbnxn_kernel_ElecQSTab_VdwLJFsw_F_ref, nbnxn_kernel_ElecQSTab_VdwLJPsw_F_ref, nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_ref, nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_F_ref },
+ { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_F_ref }
};
p_nbk_func_ener p_nbk_c_ener[coultNR][vdwtNR] =
{
- { nbnxn_kernel_ElecRF_VdwLJ_VF_ref, nbnxn_kernel_ElecRF_VdwLJFsw_VF_ref, nbnxn_kernel_ElecRF_VdwLJPsw_VF_ref },
- { nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTab_VdwLJFsw_VF_ref, nbnxn_kernel_ElecQSTab_VdwLJPsw_VF_ref },
- { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VF_ref }
+ { nbnxn_kernel_ElecRF_VdwLJ_VF_ref, nbnxn_kernel_ElecRF_VdwLJFsw_VF_ref, nbnxn_kernel_ElecRF_VdwLJPsw_VF_ref, nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_ref, nbnxn_kernel_ElecRF_VdwLJEwCombLB_VF_ref },
+ { nbnxn_kernel_ElecQSTab_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTab_VdwLJFsw_VF_ref, nbnxn_kernel_ElecQSTab_VdwLJPsw_VF_ref, nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_ref, nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VF_ref },
+ { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VF_ref }
};
p_nbk_func_ener p_nbk_c_energrp[coultNR][vdwtNR] =
{
- { nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecRF_VdwLJFsw_VgrpF_ref, nbnxn_kernel_ElecRF_VdwLJPsw_VgrpF_ref },
- { nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTab_VdwLJFsw_VgrpF_ref, nbnxn_kernel_ElecQSTab_VdwLJPsw_VgrpF_ref },
- { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref }
+ { nbnxn_kernel_ElecRF_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecRF_VdwLJFsw_VgrpF_ref, nbnxn_kernel_ElecRF_VdwLJPsw_VgrpF_ref, nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_ref, nbnxn_kernel_ElecRF_VdwLJEwCombLB_VgrpF_ref },
+ { nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTab_VdwLJFsw_VgrpF_ref, nbnxn_kernel_ElecQSTab_VdwLJPsw_VgrpF_ref, nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_ref, nbnxn_kernel_ElecQSTab_VdwLJEwCombLB_VgrpF_ref },
+ { nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJFsw_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJPsw_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_ref, nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombLB_VgrpF_ref }
};
void
int coult;
int vdwt;
int nb;
+ int nthreads gmx_unused;
nnbl = nbl_list->nnbl;
nbl = nbl_list->nbl;
}
}
- switch (ic->vdw_modifier)
+ if (ic->vdwtype == evdwCUT)
+ {
+ switch (ic->vdw_modifier)
+ {
+ case eintmodPOTSHIFT:
+ case eintmodNONE:
+ vdwt = vdwtCUT;
+ break;
+ case eintmodFORCESWITCH:
+ vdwt = vdwtFSWITCH;
+ break;
+ case eintmodPOTSWITCH:
+ vdwt = vdwtPSWITCH;
+ break;
+ default:
+ gmx_incons("Unsupported VdW modifier");
+ break;
+ }
+ }
+ else if (ic->vdwtype == evdwPME)
+ {
+ if (ic->ljpme_comb_rule == ljcrGEOM)
+ {
+ assert(nbat->comb_rule == ljcrGEOM);
+ vdwt = vdwtEWALDGEOM;
+ }
+ else
+ {
+ assert(nbat->comb_rule == ljcrLB);
+ vdwt = vdwtEWALDLB;
+ }
+ }
+ else
{
- case eintmodPOTSHIFT:
- case eintmodNONE:
- vdwt = vdwtCUT;
- break;
- case eintmodFORCESWITCH:
- vdwt = vdwtFSWITCH;
- break;
- case eintmodPOTSWITCH:
- vdwt = vdwtPSWITCH;
- break;
- default:
- gmx_incons("Unsupported VdW modifier");
- break;
+ 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;