/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014, 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.
real *nbfp_ptr;
int n, ci, ci_sh;
int ish, ish3;
- gmx_bool do_LJ, half_LJ, do_coul;
+ gmx_bool do_LJ, half_LJ, do_coul, do_self;
int sci, scix, sciy, sciz, sci2;
int cjind0, cjind1, cjind;
int ip, jp;
real *vctp[UNROLLI];
#endif
- gmx_mm_pr shX_S;
- gmx_mm_pr shY_S;
- gmx_mm_pr shZ_S;
- gmx_mm_pr ix_S0, iy_S0, iz_S0;
- gmx_mm_pr ix_S2, iy_S2, iz_S2;
- gmx_mm_pr fix_S0, fiy_S0, fiz_S0;
- gmx_mm_pr fix_S2, fiy_S2, fiz_S2;
+ gmx_simd_real_t shX_S;
+ gmx_simd_real_t shY_S;
+ gmx_simd_real_t shZ_S;
+ gmx_simd_real_t ix_S0, iy_S0, iz_S0;
+ gmx_simd_real_t ix_S2, iy_S2, iz_S2;
+ gmx_simd_real_t fix_S0, fiy_S0, fiz_S0;
+ gmx_simd_real_t fix_S2, fiy_S2, fiz_S2;
/* We use an i-force SIMD register width of 4 */
- /* The pr4 stuff is defined in nbnxn_kernel_simd_utils.h */
- gmx_mm_pr4 fix_S, fiy_S, fiz_S;
+ /* The simd4 stuff might be defined in nbnxn_kernel_simd_utils.h */
+ gmx_simd4_real_t fix_S, fiy_S, fiz_S;
- gmx_mm_pr diagonal_jmi_S;
+ gmx_simd_real_t diagonal_jmi_S;
#if UNROLLI == UNROLLJ
- gmx_mm_pb diagonal_mask_S0, diagonal_mask_S2;
+ gmx_simd_bool_t diagonal_mask_S0, diagonal_mask_S2;
#else
- gmx_mm_pb diagonal_mask0_S0, diagonal_mask0_S2;
- gmx_mm_pb diagonal_mask1_S0, diagonal_mask1_S2;
+ gmx_simd_bool_t diagonal_mask0_S0, diagonal_mask0_S2;
+ gmx_simd_bool_t diagonal_mask1_S0, diagonal_mask1_S2;
#endif
- unsigned *exclusion_filter;
- gmx_exclfilter filter_S0, filter_S2;
+ unsigned *exclusion_filter;
+ gmx_exclfilter filter_S0, filter_S2;
- gmx_mm_pr zero_S = gmx_set1_pr(0);
+ gmx_simd_real_t zero_S = gmx_simd_set1_r(0.0);
- gmx_mm_pr one_S = gmx_set1_pr(1.0);
- gmx_mm_pr iq_S0 = gmx_setzero_pr();
- gmx_mm_pr iq_S2 = gmx_setzero_pr();
- gmx_mm_pr mrc_3_S;
+ gmx_simd_real_t one_S = gmx_simd_set1_r(1.0);
+ gmx_simd_real_t iq_S0 = gmx_simd_setzero_r();
+ gmx_simd_real_t iq_S2 = gmx_simd_setzero_r();
+
+#ifdef CALC_COUL_RF
+ gmx_simd_real_t mrc_3_S;
#ifdef CALC_ENERGIES
- gmx_mm_pr hrc_3_S, moh_rc_S;
+ gmx_simd_real_t hrc_3_S, moh_rc_S;
+#endif
#endif
#ifdef CALC_COUL_TAB
/* Coulomb table variables */
- gmx_mm_pr invtsp_S;
- const real *tab_coul_F;
+ gmx_simd_real_t invtsp_S;
+ const real *tab_coul_F;
#ifndef TAB_FDV0
- const real *tab_coul_V;
+ const real *tab_coul_V;
#endif
- int ti0_array[2*GMX_SIMD_WIDTH_HERE], *ti0;
- int ti2_array[2*GMX_SIMD_WIDTH_HERE], *ti2;
+ /* Thread-local working buffers for force and potential lookups */
+ int ti0_array[2*GMX_SIMD_REAL_WIDTH], *ti0 = NULL;
+ int ti2_array[2*GMX_SIMD_REAL_WIDTH], *ti2 = NULL;
#ifdef CALC_ENERGIES
- gmx_mm_pr mhalfsp_S;
+ gmx_simd_real_t mhalfsp_S;
#endif
#endif
#ifdef CALC_COUL_EWALD
- gmx_mm_pr beta2_S, beta_S;
+ gmx_simd_real_t beta2_S, beta_S;
#endif
#if defined CALC_ENERGIES && (defined CALC_COUL_EWALD || defined CALC_COUL_TAB)
- gmx_mm_pr sh_ewald_S;
+ gmx_simd_real_t sh_ewald_S;
+#endif
+
+#if defined LJ_CUT && defined CALC_ENERGIES
+ gmx_simd_real_t p6_cpot_S, p12_cpot_S;
+#endif
+#ifdef LJ_POT_SWITCH
+ gmx_simd_real_t rswitch_S;
+ gmx_simd_real_t swV3_S, swV4_S, swV5_S;
+ gmx_simd_real_t swF2_S, swF3_S, swF4_S;
+#endif
+#ifdef LJ_FORCE_SWITCH
+ gmx_simd_real_t rswitch_S;
+ gmx_simd_real_t p6_fc2_S, p6_fc3_S;
+ gmx_simd_real_t p12_fc2_S, p12_fc3_S;
+#ifdef CALC_ENERGIES
+ gmx_simd_real_t p6_vc3_S, p6_vc4_S;
+ gmx_simd_real_t p12_vc3_S, p12_vc4_S;
+ gmx_simd_real_t p6_6cpot_S, p12_12cpot_S;
+#endif
+#endif
+#ifdef LJ_EWALD_GEOM
+ real lj_ewaldcoeff2, lj_ewaldcoeff6_6;
+ gmx_simd_real_t mone_S, half_S, lje_c2_S, lje_c6_6_S, lje_vc_S;
#endif
#ifdef LJ_COMB_LB
- const real *ljc;
+ const real *ljc;
- gmx_mm_pr hsig_i_S0, seps_i_S0;
- gmx_mm_pr hsig_i_S2, seps_i_S2;
+ gmx_simd_real_t hsig_i_S0, seps_i_S0;
+ gmx_simd_real_t hsig_i_S2, seps_i_S2;
#else
#ifdef FIX_LJ_C
- real pvdw_array[2*UNROLLI*UNROLLJ+GMX_SIMD_WIDTH_HERE];
- real *pvdw_c6, *pvdw_c12;
- gmx_mm_pr c6_S0, c12_S0;
- gmx_mm_pr c6_S2, c12_S2;
+ real pvdw_array[2*UNROLLI*UNROLLJ+GMX_SIMD_REAL_WIDTH];
+ real *pvdw_c6, *pvdw_c12;
+ gmx_simd_real_t c6_S0, c12_S0;
+ gmx_simd_real_t c6_S2, c12_S2;
#endif
-#ifdef LJ_COMB_GEOM
- const real *ljc;
+#if defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
+ const real *ljc;
- gmx_mm_pr c6s_S0, c12s_S0;
- gmx_mm_pr c6s_S1, c12s_S1;
- gmx_mm_pr c6s_S2 = gmx_setzero_pr(), c12s_S2 = gmx_setzero_pr();
- gmx_mm_pr c6s_S3 = gmx_setzero_pr(), c12s_S3 = gmx_setzero_pr();
+ gmx_simd_real_t c6s_S0, c12s_S0;
+ gmx_simd_real_t c6s_S2 = gmx_simd_setzero_r();
+ gmx_simd_real_t c12s_S2 = gmx_simd_setzero_r();
#endif
#endif /* LJ_COMB_LB */
- gmx_mm_pr vctot_S, Vvdwtot_S;
- gmx_mm_pr sixth_S, twelveth_S;
+ gmx_simd_real_t vctot_S, Vvdwtot_S;
+ gmx_simd_real_t sixth_S, twelveth_S;
- gmx_mm_pr avoid_sing_S;
- gmx_mm_pr rc2_S;
+ gmx_simd_real_t avoid_sing_S;
+ gmx_simd_real_t rc2_S;
#ifdef VDW_CUTOFF_CHECK
- gmx_mm_pr rcvdw2_S;
-#endif
-
-#ifdef CALC_ENERGIES
- gmx_mm_pr sh_invrc6_S, sh_invrc12_S;
-
- /* cppcheck-suppress unassignedVariable */
- real tmpsum_array[2*GMX_SIMD_WIDTH_HERE], *tmpsum;
-#endif
-#ifdef CALC_SHIFTFORCES
- /* cppcheck-suppress unassignedVariable */
- real shf_array[2*GMX_SIMD_WIDTH_HERE], *shf;
+ gmx_simd_real_t rcvdw2_S;
#endif
int ninner;
int npair = 0;
#endif
-#if defined LJ_COMB_GEOM || defined LJ_COMB_LB
+#if defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined LJ_EWALD_GEOM
ljc = nbat->lj_comb;
-#else
+#endif
+#if !(defined LJ_COMB_GEOM || defined LJ_COMB_LB)
/* No combination rule used */
nbfp_ptr = (4 == nbfp_stride) ? nbat->nbfp_s4 : nbat->nbfp;
#endif
/* Load j-i for the first i */
- diagonal_jmi_S = gmx_load_pr(nbat->simd_2xnn_diagonal_j_minus_i);
+ diagonal_jmi_S = gmx_simd_load_r(nbat->simd_2xnn_diagonal_j_minus_i);
/* Generate all the diagonal masks as comparison results */
#if UNROLLI == UNROLLJ
- diagonal_mask_S0 = gmx_cmplt_pr(zero_S, diagonal_jmi_S);
- diagonal_jmi_S = gmx_sub_pr(diagonal_jmi_S, one_S);
- diagonal_jmi_S = gmx_sub_pr(diagonal_jmi_S, one_S);
- diagonal_mask_S2 = gmx_cmplt_pr(zero_S, diagonal_jmi_S);
+ diagonal_mask_S0 = gmx_simd_cmplt_r(zero_S, diagonal_jmi_S);
+ diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
+ diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
+ diagonal_mask_S2 = gmx_simd_cmplt_r(zero_S, diagonal_jmi_S);
#else
#if 2*UNROLLI == UNROLLJ
- diagonal_mask0_S0 = gmx_cmplt_pr(zero_S, diagonal_jmi_S);
- diagonal_jmi_S = gmx_sub_pr(diagonal_jmi_S, one_S);
- diagonal_jmi_S = gmx_sub_pr(diagonal_jmi_S, one_S);
- diagonal_mask0_S2 = gmx_cmplt_pr(zero_S, diagonal_jmi_S);
- diagonal_jmi_S = gmx_sub_pr(diagonal_jmi_S, one_S);
- diagonal_jmi_S = gmx_sub_pr(diagonal_jmi_S, one_S);
- diagonal_mask1_S0 = gmx_cmplt_pr(zero_S, diagonal_jmi_S);
- diagonal_jmi_S = gmx_sub_pr(diagonal_jmi_S, one_S);
- diagonal_jmi_S = gmx_sub_pr(diagonal_jmi_S, one_S);
- diagonal_mask1_S2 = gmx_cmplt_pr(zero_S, diagonal_jmi_S);
+ diagonal_mask0_S0 = gmx_simd_cmplt_r(zero_S, diagonal_jmi_S);
+ diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
+ diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
+ diagonal_mask0_S2 = gmx_simd_cmplt_r(zero_S, diagonal_jmi_S);
+ diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
+ diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
+ diagonal_mask1_S0 = gmx_simd_cmplt_r(zero_S, diagonal_jmi_S);
+ diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
+ diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
+ diagonal_mask1_S2 = gmx_simd_cmplt_r(zero_S, diagonal_jmi_S);
#endif
#endif
exclusion_filter = nbat->simd_exclusion_filter2;
}
- /* Here we cast the exclusion masks from unsigned * to int * or
- * real *. Since we only check bits, the actual value they
- * represent does not matter, as long as both mask and exclusion
- * info are treated the same way.
+ /* Here we cast the exclusion filters from unsigned * to int * or real *.
+ * Since we only check bits, the actual value they represent does not
+ * matter, as long as both filter and mask data are treated the same way.
*/
filter_S0 = gmx_load_exclusion_filter(exclusion_filter + 0*2*UNROLLJ*filter_stride);
filter_S2 = gmx_load_exclusion_filter(exclusion_filter + 1*2*UNROLLJ*filter_stride);
+#ifdef CALC_COUL_RF
+ /* Reaction-field constants */
+ mrc_3_S = gmx_simd_set1_r(-2*ic->k_rf);
+#ifdef CALC_ENERGIES
+ hrc_3_S = gmx_simd_set1_r(ic->k_rf);
+ moh_rc_S = gmx_simd_set1_r(-ic->c_rf);
+#endif
+#endif
+
#ifdef CALC_COUL_TAB
/* Generate aligned table index pointers */
ti0 = prepare_table_load_buffer(ti0_array);
ti2 = prepare_table_load_buffer(ti2_array);
- invtsp_S = gmx_set1_pr(ic->tabq_scale);
+ invtsp_S = gmx_simd_set1_r(ic->tabq_scale);
#ifdef CALC_ENERGIES
- mhalfsp_S = gmx_set1_pr(-0.5/ic->tabq_scale);
+ mhalfsp_S = gmx_simd_set1_r(-0.5/ic->tabq_scale);
#endif
#ifdef TAB_FDV0
#endif /* CALC_COUL_TAB */
#ifdef CALC_COUL_EWALD
- beta2_S = gmx_set1_pr(ic->ewaldcoeff_q*ic->ewaldcoeff_q);
- beta_S = gmx_set1_pr(ic->ewaldcoeff_q);
+ beta2_S = gmx_simd_set1_r(ic->ewaldcoeff_q*ic->ewaldcoeff_q);
+ beta_S = gmx_simd_set1_r(ic->ewaldcoeff_q);
#endif
#if (defined CALC_COUL_TAB || defined CALC_COUL_EWALD) && defined CALC_ENERGIES
- sh_ewald_S = gmx_set1_pr(ic->sh_ewald);
+ sh_ewald_S = gmx_simd_set1_r(ic->sh_ewald);
+#endif
+
+ /* LJ function constants */
+#if defined CALC_ENERGIES || defined LJ_POT_SWITCH
+ sixth_S = gmx_simd_set1_r(1.0/6.0);
+ twelveth_S = gmx_simd_set1_r(1.0/12.0);
+#endif
+
+#if defined LJ_CUT && defined CALC_ENERGIES
+ /* We shift the potential by cpot, which can be zero */
+ p6_cpot_S = gmx_simd_set1_r(ic->dispersion_shift.cpot);
+ p12_cpot_S = gmx_simd_set1_r(ic->repulsion_shift.cpot);
+#endif
+#ifdef LJ_POT_SWITCH
+ rswitch_S = gmx_simd_set1_r(ic->rvdw_switch);
+ swV3_S = gmx_simd_set1_r(ic->vdw_switch.c3);
+ swV4_S = gmx_simd_set1_r(ic->vdw_switch.c4);
+ swV5_S = gmx_simd_set1_r(ic->vdw_switch.c5);
+ swF2_S = gmx_simd_set1_r(3*ic->vdw_switch.c3);
+ swF3_S = gmx_simd_set1_r(4*ic->vdw_switch.c4);
+ swF4_S = gmx_simd_set1_r(5*ic->vdw_switch.c5);
+#endif
+#ifdef LJ_FORCE_SWITCH
+ rswitch_S = gmx_simd_set1_r(ic->rvdw_switch);
+ p6_fc2_S = gmx_simd_set1_r(ic->dispersion_shift.c2);
+ p6_fc3_S = gmx_simd_set1_r(ic->dispersion_shift.c3);
+ p12_fc2_S = gmx_simd_set1_r(ic->repulsion_shift.c2);
+ p12_fc3_S = gmx_simd_set1_r(ic->repulsion_shift.c3);
+#ifdef CALC_ENERGIES
+ {
+ gmx_simd_real_t mthird_S = gmx_simd_set1_r(-1.0/3.0);
+ gmx_simd_real_t mfourth_S = gmx_simd_set1_r(-1.0/4.0);
+
+ p6_vc3_S = gmx_simd_mul_r(mthird_S, p6_fc2_S);
+ p6_vc4_S = gmx_simd_mul_r(mfourth_S, p6_fc3_S);
+ p6_6cpot_S = gmx_simd_set1_r(ic->dispersion_shift.cpot/6);
+ p12_vc3_S = gmx_simd_mul_r(mthird_S, p12_fc2_S);
+ p12_vc4_S = gmx_simd_mul_r(mfourth_S, p12_fc3_S);
+ p12_12cpot_S = gmx_simd_set1_r(ic->repulsion_shift.cpot/12);
+ }
+#endif
+#endif
+#ifdef LJ_EWALD_GEOM
+ mone_S = gmx_simd_set1_r(-1.0);
+ half_S = gmx_simd_set1_r(0.5);
+ lj_ewaldcoeff2 = ic->ewaldcoeff_lj*ic->ewaldcoeff_lj;
+ lj_ewaldcoeff6_6 = lj_ewaldcoeff2*lj_ewaldcoeff2*lj_ewaldcoeff2/6;
+ lje_c2_S = gmx_simd_set1_r(lj_ewaldcoeff2);
+ lje_c6_6_S = gmx_simd_set1_r(lj_ewaldcoeff6_6);
+ /* Determine the grid potential at the cut-off */
+ lje_vc_S = gmx_simd_set1_r(ic->sh_lj_ewald);
#endif
-
- q = nbat->q;
- type = nbat->type;
- facel = ic->epsfac;
- shiftvec = shift_vec[0];
- x = nbat->x;
-
- avoid_sing_S = gmx_set1_pr(NBNXN_AVOID_SING_R2_INC);
/* The kernel either supports rcoulomb = rvdw or rcoulomb >= rvdw */
- rc2_S = gmx_set1_pr(ic->rcoulomb*ic->rcoulomb);
+ rc2_S = gmx_simd_set1_r(ic->rcoulomb*ic->rcoulomb);
#ifdef VDW_CUTOFF_CHECK
- rcvdw2_S = gmx_set1_pr(ic->rvdw*ic->rvdw);
+ rcvdw2_S = gmx_simd_set1_r(ic->rvdw*ic->rvdw);
#endif
-#ifdef CALC_ENERGIES
- sixth_S = gmx_set1_pr(1.0/6.0);
- twelveth_S = gmx_set1_pr(1.0/12.0);
-
- sh_invrc6_S = gmx_set1_pr(ic->sh_invrc6);
- sh_invrc12_S = gmx_set1_pr(ic->sh_invrc6*ic->sh_invrc6);
-#endif
+ avoid_sing_S = gmx_simd_set1_r(NBNXN_AVOID_SING_R2_INC);
- mrc_3_S = gmx_set1_pr(-2*ic->k_rf);
-
-#ifdef CALC_ENERGIES
- hrc_3_S = gmx_set1_pr(ic->k_rf);
-
- moh_rc_S = gmx_set1_pr(-ic->c_rf);
-#endif
-
-#ifdef CALC_ENERGIES
- tmpsum = gmx_simd_align_real(tmpsum_array);
-#endif
-#ifdef CALC_SHIFTFORCES
- shf = gmx_simd_align_real(shf_array);
-#endif
+ q = nbat->q;
+ type = nbat->type;
+ facel = ic->epsfac;
+ shiftvec = shift_vec[0];
+ x = nbat->x;
#ifdef FIX_LJ_C
- pvdw_c6 = gmx_simd_align_real(pvdw_array);
+ pvdw_c6 = gmx_simd_align_r(pvdw_array);
pvdw_c12 = pvdw_c6 + UNROLLI*UNROLLJ;
for (jp = 0; jp < UNROLLJ; jp++)
pvdw_c12[2*UNROLLJ+jp] = nbat->nbfp[0*2+1];
pvdw_c12[3*UNROLLJ+jp] = nbat->nbfp[0*2+1];
}
- c6_S0 = gmx_load_pr(pvdw_c6 +0*UNROLLJ);
- c6_S1 = gmx_load_pr(pvdw_c6 +1*UNROLLJ);
- c6_S2 = gmx_load_pr(pvdw_c6 +2*UNROLLJ);
- c6_S3 = gmx_load_pr(pvdw_c6 +3*UNROLLJ);
-
- c12_S0 = gmx_load_pr(pvdw_c12+0*UNROLLJ);
- c12_S1 = gmx_load_pr(pvdw_c12+1*UNROLLJ);
- c12_S2 = gmx_load_pr(pvdw_c12+2*UNROLLJ);
- c12_S3 = gmx_load_pr(pvdw_c12+3*UNROLLJ);
+ c6_S0 = gmx_simd_load_r(pvdw_c6 +0*UNROLLJ);
+ c6_S1 = gmx_simd_load_r(pvdw_c6 +1*UNROLLJ);
+ c6_S2 = gmx_simd_load_r(pvdw_c6 +2*UNROLLJ);
+ c6_S3 = gmx_simd_load_r(pvdw_c6 +3*UNROLLJ);
+
+ c12_S0 = gmx_simd_load_r(pvdw_c12+0*UNROLLJ);
+ c12_S1 = gmx_simd_load_r(pvdw_c12+1*UNROLLJ);
+ c12_S2 = gmx_simd_load_r(pvdw_c12+2*UNROLLJ);
+ c12_S3 = gmx_simd_load_r(pvdw_c12+3*UNROLLJ);
#endif /* FIX_LJ_C */
#ifdef ENERGY_GROUPS
ci = nbln->ci;
ci_sh = (ish == CENTRAL ? ci : -1);
- shX_S = gmx_load1_pr(shiftvec+ish3);
- shY_S = gmx_load1_pr(shiftvec+ish3+1);
- shZ_S = gmx_load1_pr(shiftvec+ish3+2);
+ shX_S = gmx_simd_load1_r(shiftvec+ish3);
+ shY_S = gmx_simd_load1_r(shiftvec+ish3+1);
+ shZ_S = gmx_simd_load1_r(shiftvec+ish3+2);
#if UNROLLJ <= 4
sci = ci*STRIDE;
do_LJ = (nbln->shift & NBNXN_CI_DO_LJ(0));
do_coul = (nbln->shift & NBNXN_CI_DO_COUL(0));
half_LJ = ((nbln->shift & NBNXN_CI_HALF_LJ(0)) || !do_LJ) && do_coul;
+#ifdef LJ_EWALD_GEOM
+ do_self = TRUE;
+#else
+ do_self = do_coul;
+#endif
#ifdef ENERGY_GROUPS
egps_i = nbat->energrp[ci];
}
}
#endif
-#if defined CALC_ENERGIES
+
+#ifdef CALC_ENERGIES
#if UNROLLJ == 4
- if (do_coul && l_cj[nbln->cj_ind_start].cj == ci_sh)
+ if (do_self && l_cj[nbln->cj_ind_start].cj == ci_sh)
#endif
#if UNROLLJ == 8
- if (do_coul && l_cj[nbln->cj_ind_start].cj == (ci_sh>>1))
+ if (do_self && l_cj[nbln->cj_ind_start].cj == (ci_sh>>1))
#endif
{
- int ia;
- real Vc_sub_self;
+ if (do_coul)
+ {
+ real Vc_sub_self;
+ int ia;
#ifdef CALC_COUL_RF
- Vc_sub_self = 0.5*ic->c_rf;
+ Vc_sub_self = 0.5*ic->c_rf;
#endif
#ifdef CALC_COUL_TAB
#ifdef TAB_FDV0
- Vc_sub_self = 0.5*tab_coul_F[2];
+ Vc_sub_self = 0.5*tab_coul_F[2];
#else
- Vc_sub_self = 0.5*tab_coul_V[0];
+ Vc_sub_self = 0.5*tab_coul_V[0];
#endif
#endif
#ifdef CALC_COUL_EWALD
- /* beta/sqrt(pi) */
- Vc_sub_self = 0.5*ic->ewaldcoeff_q*M_2_SQRTPI;
+ /* beta/sqrt(pi) */
+ Vc_sub_self = 0.5*ic->ewaldcoeff_q*M_2_SQRTPI;
#endif
- for (ia = 0; ia < UNROLLI; ia++)
+ for (ia = 0; ia < UNROLLI; ia++)
+ {
+ real qi;
+
+ qi = q[sci+ia];
+#ifdef ENERGY_GROUPS
+ vctp[ia][((egps_i>>(ia*egps_ishift)) & egps_imask)*egps_jstride]
+#else
+ Vc[0]
+#endif
+ -= facel*qi*qi*Vc_sub_self;
+ }
+ }
+
+#ifdef LJ_EWALD_GEOM
{
- real qi;
+ int ia;
+
+ for (ia = 0; ia < UNROLLI; ia++)
+ {
+ real c6_i;
- qi = q[sci+ia];
+ c6_i = nbat->nbfp[nbat->type[sci+ia]*(nbat->ntype + 1)*2]/6;
#ifdef ENERGY_GROUPS
- vctp[ia][((egps_i>>(ia*egps_ishift)) & egps_imask)*egps_jstride]
+ vvdwtp[ia][((egps_i>>(ia*egps_ishift)) & egps_imask)*egps_jstride]
#else
- Vc[0]
+ Vvdw[0]
#endif
- -= facel*qi*qi*Vc_sub_self;
+ += 0.5*c6_i*lj_ewaldcoeff6_6;
+ }
}
+#endif /* LJ_EWALD */
}
#endif
gmx_load1p1_pr(&iy_S2, x+sciy+2);
gmx_load1p1_pr(&iz_S0, x+sciz);
gmx_load1p1_pr(&iz_S2, x+sciz+2);
- ix_S0 = gmx_add_pr(ix_S0, shX_S);
- ix_S2 = gmx_add_pr(ix_S2, shX_S);
- iy_S0 = gmx_add_pr(iy_S0, shY_S);
- iy_S2 = gmx_add_pr(iy_S2, shY_S);
- iz_S0 = gmx_add_pr(iz_S0, shZ_S);
- iz_S2 = gmx_add_pr(iz_S2, shZ_S);
+ ix_S0 = gmx_simd_add_r(ix_S0, shX_S);
+ ix_S2 = gmx_simd_add_r(ix_S2, shX_S);
+ iy_S0 = gmx_simd_add_r(iy_S0, shY_S);
+ iy_S2 = gmx_simd_add_r(iy_S2, shY_S);
+ iz_S0 = gmx_simd_add_r(iz_S0, shZ_S);
+ iz_S2 = gmx_simd_add_r(iz_S2, shZ_S);
if (do_coul)
{
- gmx_mm_pr facel_S;
+ gmx_simd_real_t facel_S;
- facel_S = gmx_set1_pr(facel);
+ facel_S = gmx_simd_set1_r(facel);
gmx_load1p1_pr(&iq_S0, q+sci);
gmx_load1p1_pr(&iq_S2, q+sci+2);
- iq_S0 = gmx_mul_pr(facel_S, iq_S0);
- iq_S2 = gmx_mul_pr(facel_S, iq_S2);
+ iq_S0 = gmx_simd_mul_r(facel_S, iq_S0);
+ iq_S2 = gmx_simd_mul_r(facel_S, iq_S2);
}
#ifdef LJ_COMB_LB
nbfp3 = nbfp_ptr + type[sci+3]*nbat->ntype*nbfp_stride;
}
#endif
+#endif
+#ifdef LJ_EWALD_GEOM
+ /* We need the geometrically combined C6 for the PME grid correction */
+ gmx_load1p1_pr(&c6s_S0, ljc+sci2+0);
+ if (!half_LJ)
+ {
+ gmx_load1p1_pr(&c6s_S2, ljc+sci2+2);
+ }
#endif
/* Zero the potential energy for this list */
- Vvdwtot_S = gmx_setzero_pr();
- vctot_S = gmx_setzero_pr();
+ Vvdwtot_S = gmx_simd_setzero_r();
+ vctot_S = gmx_simd_setzero_r();
/* Clear i atom forces */
- fix_S0 = gmx_setzero_pr();
- fix_S2 = gmx_setzero_pr();
- fiy_S0 = gmx_setzero_pr();
- fiy_S2 = gmx_setzero_pr();
- fiz_S0 = gmx_setzero_pr();
- fiz_S2 = gmx_setzero_pr();
+ fix_S0 = gmx_simd_setzero_r();
+ fix_S2 = gmx_simd_setzero_r();
+ fiy_S0 = gmx_simd_setzero_r();
+ fiy_S2 = gmx_simd_setzero_r();
+ fiz_S0 = gmx_simd_setzero_r();
+ fiz_S2 = gmx_simd_setzero_r();
cjind = cjind0;
#define CALC_LJ
if (half_LJ)
{
+ /* Coulomb: all i-atoms, LJ: first half i-atoms */
#define CALC_COULOMB
#define HALF_LJ
#define CHECK_EXCLS
while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
{
-#include "nbnxn_kernel_simd_2xnn_inner.h"
+#include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h"
cjind++;
}
#undef CHECK_EXCLS
for (; (cjind < cjind1); cjind++)
{
-#include "nbnxn_kernel_simd_2xnn_inner.h"
+#include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h"
}
#undef HALF_LJ
#undef CALC_COULOMB
}
else if (do_coul)
{
+ /* Coulomb: all i-atoms, LJ: all i-atoms */
#define CALC_COULOMB
#define CHECK_EXCLS
while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
{
-#include "nbnxn_kernel_simd_2xnn_inner.h"
+#include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h"
cjind++;
}
#undef CHECK_EXCLS
for (; (cjind < cjind1); cjind++)
{
-#include "nbnxn_kernel_simd_2xnn_inner.h"
+#include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h"
}
#undef CALC_COULOMB
}
else
{
+ /* Coulomb: none, LJ: all i-atoms */
#define CHECK_EXCLS
while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
{
-#include "nbnxn_kernel_simd_2xnn_inner.h"
+#include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h"
cjind++;
}
#undef CHECK_EXCLS
for (; (cjind < cjind1); cjind++)
{
-#include "nbnxn_kernel_simd_2xnn_inner.h"
+#include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h"
}
}
#undef CALC_LJ
/* Add accumulated i-forces to the force array */
fix_S = gmx_mm_transpose_sum4h_pr(fix_S0, fix_S2);
- gmx_store_pr4(f+scix, gmx_add_pr4(fix_S, gmx_load_pr4(f+scix)));
+ gmx_simd4_store_r(f+scix, gmx_simd4_add_r(fix_S, gmx_simd4_load_r(f+scix)));
fiy_S = gmx_mm_transpose_sum4h_pr(fiy_S0, fiy_S2);
- gmx_store_pr4(f+sciy, gmx_add_pr4(fiy_S, gmx_load_pr4(f+sciy)));
+ gmx_simd4_store_r(f+sciy, gmx_simd4_add_r(fiy_S, gmx_simd4_load_r(f+sciy)));
fiz_S = gmx_mm_transpose_sum4h_pr(fiz_S0, fiz_S2);
- gmx_store_pr4(f+sciz, gmx_add_pr4(fiz_S, gmx_load_pr4(f+sciz)));
+ gmx_simd4_store_r(f+sciz, gmx_simd4_add_r(fiz_S, gmx_simd4_load_r(f+sciz)));
#ifdef CALC_SHIFTFORCES
- fshift[ish3+0] += gmx_sum_simd4(fix_S, shf);
- fshift[ish3+1] += gmx_sum_simd4(fiy_S, shf);
- fshift[ish3+2] += gmx_sum_simd4(fiz_S, shf);
+ fshift[ish3+0] += gmx_simd4_reduce_r(fix_S);
+ fshift[ish3+1] += gmx_simd4_reduce_r(fiy_S);
+ fshift[ish3+2] += gmx_simd4_reduce_r(fiz_S);
#endif
#ifdef CALC_ENERGIES
if (do_coul)
{
- *Vc += gmx_sum_simd(vctot_S, tmpsum);
+ *Vc += gmx_simd_reduce_r(vctot_S);
}
- *Vvdw += gmx_sum_simd(Vvdwtot_S, tmpsum);
+ *Vvdw += gmx_simd_reduce_r(Vvdwtot_S);
#endif
/* Outer loop uses 6 flops/iteration */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff