/*
* 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, do_self;
- int sci, scix, sciy, sciz, sci2;
+ gmx_bool do_LJ, half_LJ, do_coul;
int cjind0, cjind1, cjind;
- int ip, jp;
#ifdef ENERGY_GROUPS
int Vstride_i;
#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;
+ gmx_simd_real_t mone_S, half_S, lje_c2_S, lje_c6_6_S;
#endif
#ifdef LJ_COMB_LB
#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
#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_S2 = gmx_simd_setzero_r();
- gmx_simd_real_t c12s_S2 = 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
#if defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined LJ_EWALD_GEOM
ljc = nbat->lj_comb;
#endif
-#if !(defined LJ_COMB_GEOM || defined LJ_COMB_LB)
+#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 */
/* 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);
+ 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
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 */
- lje_vc_S = gmx_simd_set1_r(ic->sh_lj_ewald);
+ 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 */
avoid_sing_S = gmx_simd_set1_r(NBNXN_AVOID_SING_R2_INC);
q = nbat->q;
- type = nbat->type;
facel = ic->epsfac;
shiftvec = shift_vec[0];
x = nbat->x;
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
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
#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_self && l_cj[nbln->cj_ind_start].cj == ci_sh)
#endif
#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;
#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)
{
#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();
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff