/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015, 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.
{
const nbnxn_ci_t *nbln;
const nbnxn_cj_t *l_cj;
- const int *type;
const real *q;
const real *shiftvec;
const real *x;
- const real *nbfp0, *nbfp1, *nbfp2 = NULL, *nbfp3 = NULL;
real facel;
- real *nbfp_ptr;
int n, ci, ci_sh;
int ish, ish3;
gmx_bool do_LJ, half_LJ, do_coul;
- int sci, scix, sciy, sciz, sci2;
int cjind0, cjind1, cjind;
- int ip, jp;
#ifdef ENERGY_GROUPS
int Vstride_i;
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_simd_real_t diagonal_jmi_S;
#if UNROLLI == UNROLLJ
unsigned *exclusion_filter;
gmx_exclfilter filter_S0, filter_S2;
- gmx_simd_real_t zero_S = gmx_simd_set1_r(0);
+ gmx_simd_real_t zero_S = gmx_simd_set1_r(0.0);
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_simd_real_t hrc_3_S, moh_rc_S;
#endif
+#endif
#ifdef CALC_COUL_TAB
/* Coulomb table variables */
#ifndef TAB_FDV0
const real *tab_coul_V;
#endif
- int ti0_array[2*GMX_SIMD_REAL_WIDTH], *ti0;
- int ti2_array[2*GMX_SIMD_REAL_WIDTH], *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_simd_real_t mhalfsp_S;
#endif
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;
+#endif
+
#ifdef LJ_COMB_LB
const real *ljc;
#ifdef FIX_LJ_C
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
+#if defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
const real *ljc;
-
- gmx_simd_real_t c6s_S0, c12s_S0;
- gmx_simd_real_t c6s_S1, c12s_S1;
- gmx_simd_real_t c6s_S2 = gmx_simd_setzero_r();
- gmx_simd_real_t c12s_S2 = gmx_simd_setzero_r();
- gmx_simd_real_t c6s_S3 = gmx_simd_setzero_r();
- gmx_simd_real_t c12s_S3 = gmx_simd_setzero_r();
#endif
#endif /* LJ_COMB_LB */
- gmx_simd_real_t vctot_S, Vvdwtot_S;
- gmx_simd_real_t sixth_S, twelveth_S;
-
gmx_simd_real_t avoid_sing_S;
gmx_simd_real_t rc2_S;
#ifdef VDW_CUTOFF_CHECK
gmx_simd_real_t rcvdw2_S;
#endif
-#ifdef CALC_ENERGIES
- gmx_simd_real_t sh_invrc6_S, sh_invrc12_S;
-
- /* cppcheck-suppress unassignedVariable */
- real tmpsum_array[2*GMX_SIMD_REAL_WIDTH], *tmpsum;
-#endif
-#ifdef CALC_SHIFTFORCES
- /* cppcheck-suppress unassignedVariable */
- real shf_array[2*GMX_SIMD_REAL_WIDTH], *shf;
-#endif
-
int ninner;
#ifdef COUNT_PAIRS
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 || defined FIX_LJ_C)
/* No combination rule used */
- nbfp_ptr = (4 == nbfp_stride) ? nbat->nbfp_s4 : nbat->nbfp;
+ real *nbfp_ptr = (4 == nbfp_stride) ? nbat->nbfp_s4 : nbat->nbfp;
+ const int *type = nbat->type;
#endif
/* Load j-i for the first i */
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);
sh_ewald_S = gmx_simd_set1_r(ic->sh_ewald);
#endif
- q = nbat->q;
- type = nbat->type;
- facel = ic->epsfac;
- shiftvec = shift_vec[0];
- x = nbat->x;
-
- avoid_sing_S = gmx_simd_set1_r(NBNXN_AVOID_SING_R2_INC);
+ /* LJ function constants */
+#if defined CALC_ENERGIES || defined LJ_POT_SWITCH
+ gmx_simd_real_t sixth_S = gmx_simd_set1_r(1.0/6.0);
+ gmx_simd_real_t 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);
+#ifdef CALC_ENERGIES
+ /* Determine the grid potential at the cut-off */
+ gmx_simd_real_t lje_vc_S = gmx_simd_set1_r(ic->sh_lj_ewald);
+#endif
+#endif
/* The kernel either supports rcoulomb = rvdw or rcoulomb >= rvdw */
rc2_S = gmx_simd_set1_r(ic->rcoulomb*ic->rcoulomb);
rcvdw2_S = gmx_simd_set1_r(ic->rvdw*ic->rvdw);
#endif
-#ifdef CALC_ENERGIES
- sixth_S = gmx_simd_set1_r(1.0/6.0);
- twelveth_S = gmx_simd_set1_r(1.0/12.0);
-
- sh_invrc6_S = gmx_simd_set1_r(ic->sh_invrc6);
- sh_invrc12_S = gmx_simd_set1_r(ic->sh_invrc6*ic->sh_invrc6);
-#endif
-
- 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
+ avoid_sing_S = gmx_simd_set1_r(NBNXN_AVOID_SING_R2_INC);
-#ifdef CALC_ENERGIES
- tmpsum = gmx_simd_align_r(tmpsum_array);
-#endif
-#ifdef CALC_SHIFTFORCES
- shf = gmx_simd_align_r(shf_array);
-#endif
+ q = nbat->q;
+ facel = ic->epsfac;
+ shiftvec = shift_vec[0];
+ x = nbat->x;
#ifdef FIX_LJ_C
pvdw_c6 = gmx_simd_align_r(pvdw_array);
pvdw_c12[2*UNROLLJ+jp] = nbat->nbfp[0*2+1];
pvdw_c12[3*UNROLLJ+jp] = nbat->nbfp[0*2+1];
}
- 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);
+ gmx_simd_real_t c6_S0 = gmx_simd_load_r(pvdw_c6 +0*UNROLLJ);
+ gmx_simd_real_t c6_S1 = gmx_simd_load_r(pvdw_c6 +1*UNROLLJ);
+ gmx_simd_real_t c6_S2 = gmx_simd_load_r(pvdw_c6 +2*UNROLLJ);
+ gmx_simd_real_t c6_S3 = gmx_simd_load_r(pvdw_c6 +3*UNROLLJ);
+
+ gmx_simd_real_t c12_S0 = gmx_simd_load_r(pvdw_c12+0*UNROLLJ);
+ gmx_simd_real_t c12_S1 = gmx_simd_load_r(pvdw_c12+1*UNROLLJ);
+ gmx_simd_real_t c12_S2 = gmx_simd_load_r(pvdw_c12+2*UNROLLJ);
+ gmx_simd_real_t c12_S3 = gmx_simd_load_r(pvdw_c12+3*UNROLLJ);
#endif /* FIX_LJ_C */
#ifdef ENERGY_GROUPS
shZ_S = gmx_simd_load1_r(shiftvec+ish3+2);
#if UNROLLJ <= 4
- sci = ci*STRIDE;
- scix = sci*DIM;
- sci2 = sci*2;
+ int sci = ci*STRIDE;
+ int scix = sci*DIM;
+#if defined LJ_COMB_LB || defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
+ int sci2 = sci*2;
+#endif
#else
- sci = (ci>>1)*STRIDE;
- scix = sci*DIM + (ci & 1)*(STRIDE>>1);
- sci2 = sci*2 + (ci & 1)*(STRIDE>>1);
+ int sci = (ci>>1)*STRIDE;
+ int scix = sci*DIM + (ci & 1)*(STRIDE>>1);
+#if defined LJ_COMB_LB || defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
+ int sci2 = sci*2 + (ci & 1)*(STRIDE>>1);
+#endif
sci += (ci & 1)*(STRIDE>>1);
#endif
}
}
#endif
-#if defined CALC_ENERGIES
+
+#ifdef CALC_ENERGIES
+#ifdef LJ_EWALD_GEOM
+ gmx_bool do_self = TRUE;
+#else
+ gmx_bool do_self = do_coul;
+#endif
#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;
- qi = q[sci+ia];
+ for (ia = 0; ia < UNROLLI; ia++)
+ {
+ real c6_i;
+
+ 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
/* Load i atom data */
- sciy = scix + STRIDE;
- sciz = sciy + STRIDE;
+ int sciy = scix + STRIDE;
+ int sciz = sciy + STRIDE;
gmx_load1p1_pr(&ix_S0, x+scix);
gmx_load1p1_pr(&ix_S2, x+scix+2);
gmx_load1p1_pr(&iy_S0, x+sciy);
gmx_load1p1_pr(&seps_i_S2, ljc+sci2+STRIDE+2);
#else
#ifdef LJ_COMB_GEOM
+ gmx_simd_real_t c6s_S0, c12s_S0;
+ gmx_simd_real_t c6s_S2, c12s_S2;
+
gmx_load1p1_pr(&c6s_S0, ljc+sci2+0);
if (!half_LJ)
{
{
gmx_load1p1_pr(&c12s_S2, ljc+sci2+STRIDE+2);
}
-#else
- nbfp0 = nbfp_ptr + type[sci ]*nbat->ntype*nbfp_stride;
- nbfp1 = nbfp_ptr + type[sci+1]*nbat->ntype*nbfp_stride;
+#elif !defined LJ_COMB_LB && !defined FIX_LJ_C
+ const real *nbfp0 = nbfp_ptr + type[sci ]*nbat->ntype*nbfp_stride;
+ const real *nbfp1 = nbfp_ptr + type[sci+1]*nbat->ntype*nbfp_stride;
+ const real *nbfp2 = NULL, *nbfp3 = NULL;
if (!half_LJ)
{
nbfp2 = nbfp_ptr + type[sci+2]*nbat->ntype*nbfp_stride;
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_simd_real_t c6s_S0, c6s_S2;
+ 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_simd_setzero_r();
- vctot_S = gmx_simd_setzero_r();
+#ifdef CALC_ENERGIES
+ gmx_simd_real_t Vvdwtot_S = gmx_simd_setzero_r();
+ gmx_simd_real_t vctot_S = gmx_simd_setzero_r();
+#endif
/* Clear i atom forces */
fix_S0 = gmx_simd_setzero_r();
#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