src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  23  *
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwjidx0A,vdwjidx0B;
  86     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  89     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  90     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  92     int              nvdwtype;
  93     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  94     int              *vdwtype;
  95     real             *vdwparam;
  96     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  97     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
  98     _fjsp_v2r8           c6grid_00;
  99     _fjsp_v2r8           c6grid_10;
 100     _fjsp_v2r8           c6grid_20;
 101     real                 *vdwgridparam;
 102     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 103     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 104     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 105     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 106     real             *ewtab;
 107     _fjsp_v2r8       itab_tmp;
 108     _fjsp_v2r8       dummy_mask,cutoff_mask;
 109     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 110     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 111     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 112
 113     x                = xx[0];
 114     f                = ff[0];
 115
 116     nri              = nlist->nri;
 117     iinr             = nlist->iinr;
 118     jindex           = nlist->jindex;
 119     jjnr             = nlist->jjnr;
 120     shiftidx         = nlist->shift;
 121     gid              = nlist->gid;
 122     shiftvec         = fr->shift_vec[0];
 123     fshift           = fr->fshift[0];
 124     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 125     charge           = mdatoms->chargeA;
 126     nvdwtype         = fr->ntype;
 127     vdwparam         = fr->nbfp;
 128     vdwtype          = mdatoms->typeA;
 129     vdwgridparam     = fr->ljpme_c6grid;
 130     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 131     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 132     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 133
 134     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 135     ewtab            = fr->ic->tabq_coul_FDV0;
 136     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 137     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 138
 139     /* Setup water-specific parameters */
 140     inr              = nlist->iinr[0];
 141     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 142     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 143     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 144     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 145
 146     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 147     rcutoff_scalar   = fr->rcoulomb;
 148     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 149     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 150
 151     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 152     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 153
 154     /* Avoid stupid compiler warnings */
 155     jnrA = jnrB = 0;
 156     j_coord_offsetA = 0;
 157     j_coord_offsetB = 0;
 158
 159     outeriter        = 0;
 160     inneriter        = 0;
 161
 162     /* Start outer loop over neighborlists */
 163     for(iidx=0; iidx<nri; iidx++)
 164     {
 165         /* Load shift vector for this list */
 166         i_shift_offset   = DIM*shiftidx[iidx];
 167
 168         /* Load limits for loop over neighbors */
 169         j_index_start    = jindex[iidx];
 170         j_index_end      = jindex[iidx+1];
 171
 172         /* Get outer coordinate index */
 173         inr              = iinr[iidx];
 174         i_coord_offset   = DIM*inr;
 175
 176         /* Load i particle coords and add shift vector */
 177         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 178                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 179
 180         fix0             = _fjsp_setzero_v2r8();
 181         fiy0             = _fjsp_setzero_v2r8();
 182         fiz0             = _fjsp_setzero_v2r8();
 183         fix1             = _fjsp_setzero_v2r8();
 184         fiy1             = _fjsp_setzero_v2r8();
 185         fiz1             = _fjsp_setzero_v2r8();
 186         fix2             = _fjsp_setzero_v2r8();
 187         fiy2             = _fjsp_setzero_v2r8();
 188         fiz2             = _fjsp_setzero_v2r8();
 189
 190         /* Reset potential sums */
 191         velecsum         = _fjsp_setzero_v2r8();
 192         vvdwsum          = _fjsp_setzero_v2r8();
 193
 194         /* Start inner kernel loop */
 195         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 196         {
 197
 198             /* Get j neighbor index, and coordinate index */
 199             jnrA             = jjnr[jidx];
 200             jnrB             = jjnr[jidx+1];
 201             j_coord_offsetA  = DIM*jnrA;
 202             j_coord_offsetB  = DIM*jnrB;
 203
 204             /* load j atom coordinates */
 205             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 206                                               &jx0,&jy0,&jz0);
 207
 208             /* Calculate displacement vector */
 209             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 210             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 211             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 212             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 213             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 214             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 215             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 216             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 217             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 218
 219             /* Calculate squared distance and things based on it */
 220             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 221             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 222             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 223
 224             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 225             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 226             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 227
 228             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 229             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 230             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 231
 232             /* Load parameters for j particles */
 233             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 234             vdwjidx0A        = 2*vdwtype[jnrA+0];
 235             vdwjidx0B        = 2*vdwtype[jnrB+0];
 236
 237             fjx0             = _fjsp_setzero_v2r8();
 238             fjy0             = _fjsp_setzero_v2r8();
 239             fjz0             = _fjsp_setzero_v2r8();
 240
 241             /**************************
 242              * CALCULATE INTERACTIONS *
 243              **************************/
 244
 245             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 246             {
 247
 248             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 249
 250             /* Compute parameters for interactions between i and j atoms */
 251             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 252             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 253                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 254
 255             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 256                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 257
 258             /* EWALD ELECTROSTATICS */
 259
 260             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 261             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 262             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 263             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 264             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 265
 266             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 267             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 268             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 269             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 270             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 271             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 272             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 273             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 274             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 275             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 276
 277             /* Analytical LJ-PME */
 278             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 279             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 280             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 281             exponent         = gmx_simd_exp_d(-ewcljrsq);
 282             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 283             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 284             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 285             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 286             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 287             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 288                                _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
 289             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 290             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 291
 292             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 293
 294             /* Update potential sum for this i atom from the interaction with this j atom. */
 295             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 296             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 297             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 298             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 299
 300             fscal            = _fjsp_add_v2r8(felec,fvdw);
 301
 302             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 303
 304             /* Update vectorial force */
 305             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 306             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 307             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 308
 309             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 310             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 311             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 312
 313             }
 314
 315             /**************************
 316              * CALCULATE INTERACTIONS *
 317              **************************/
 318
 319             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 320             {
 321
 322             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 323
 324             /* Compute parameters for interactions between i and j atoms */
 325             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 326
 327             /* EWALD ELECTROSTATICS */
 328
 329             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 330             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 331             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 332             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 333             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 334
 335             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 336             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 337             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 338             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 339             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 340             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 341             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 342             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 343             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 344             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 345
 346             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 347
 348             /* Update potential sum for this i atom from the interaction with this j atom. */
 349             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 350             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 351
 352             fscal            = felec;
 353
 354             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 355
 356             /* Update vectorial force */
 357             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 358             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 359             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 360
 361             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 362             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 363             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 364
 365             }
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 372             {
 373
 374             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 375
 376             /* Compute parameters for interactions between i and j atoms */
 377             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 378
 379             /* EWALD ELECTROSTATICS */
 380
 381             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 382             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 383             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 384             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 385             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 386
 387             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 388             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 389             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 390             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 391             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 392             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 393             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 394             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 395             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 396             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 397
 398             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 399
 400             /* Update potential sum for this i atom from the interaction with this j atom. */
 401             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 402             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 403
 404             fscal            = felec;
 405
 406             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 407
 408             /* Update vectorial force */
 409             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 410             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 411             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 412
 413             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 414             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 415             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 416
 417             }
 418
 419             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 420
 421             /* Inner loop uses 180 flops */
 422         }
 423
 424         if(jidx<j_index_end)
 425         {
 426
 427             jnrA             = jjnr[jidx];
 428             j_coord_offsetA  = DIM*jnrA;
 429
 430             /* load j atom coordinates */
 431             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 432                                               &jx0,&jy0,&jz0);
 433
 434             /* Calculate displacement vector */
 435             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 436             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 437             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 438             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 439             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 440             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 441             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 442             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 443             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 444
 445             /* Calculate squared distance and things based on it */
 446             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 447             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 448             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 449
 450             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 451             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 452             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 453
 454             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 455             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 456             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 457
 458             /* Load parameters for j particles */
 459             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 460             vdwjidx0A        = 2*vdwtype[jnrA+0];
 461
 462             fjx0             = _fjsp_setzero_v2r8();
 463             fjy0             = _fjsp_setzero_v2r8();
 464             fjz0             = _fjsp_setzero_v2r8();
 465
 466             /**************************
 467              * CALCULATE INTERACTIONS *
 468              **************************/
 469
 470             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 471             {
 472
 473             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 474
 475             /* Compute parameters for interactions between i and j atoms */
 476             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 477             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 478
 479             c6grid_00       = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
 480
 481             /* EWALD ELECTROSTATICS */
 482
 483             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 484             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 485             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 486             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 487             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 488
 489             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 490             ewtabD           = _fjsp_setzero_v2r8();
 491             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 492             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 493             ewtabFn          = _fjsp_setzero_v2r8();
 494             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 495             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 496             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 497             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 498             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 499
 500             /* Analytical LJ-PME */
 501             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 502             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 503             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 504             exponent         = gmx_simd_exp_d(-ewcljrsq);
 505             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 506             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 507             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 508             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 509             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 510             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 511                                _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
 512             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 513             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 514
 515             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 516
 517             /* Update potential sum for this i atom from the interaction with this j atom. */
 518             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 519             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 520             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 521             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 522             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 523             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 524
 525             fscal            = _fjsp_add_v2r8(felec,fvdw);
 526
 527             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 528
 529             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 530
 531             /* Update vectorial force */
 532             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 533             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 534             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 535
 536             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 537             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 538             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 539
 540             }
 541
 542             /**************************
 543              * CALCULATE INTERACTIONS *
 544              **************************/
 545
 546             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 547             {
 548
 549             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 550
 551             /* Compute parameters for interactions between i and j atoms */
 552             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 553
 554             /* EWALD ELECTROSTATICS */
 555
 556             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 557             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 558             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 559             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 560             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 561
 562             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 563             ewtabD           = _fjsp_setzero_v2r8();
 564             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 565             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 566             ewtabFn          = _fjsp_setzero_v2r8();
 567             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 568             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 569             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 570             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 571             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 572
 573             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 574
 575             /* Update potential sum for this i atom from the interaction with this j atom. */
 576             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 577             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 578             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 579
 580             fscal            = felec;
 581
 582             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 583
 584             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 585
 586             /* Update vectorial force */
 587             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 588             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 589             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 590
 591             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 592             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 593             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 594
 595             }
 596
 597             /**************************
 598              * CALCULATE INTERACTIONS *
 599              **************************/
 600
 601             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 602             {
 603
 604             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 605
 606             /* Compute parameters for interactions between i and j atoms */
 607             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 608
 609             /* EWALD ELECTROSTATICS */
 610
 611             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 612             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 613             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 614             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 615             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 616
 617             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 618             ewtabD           = _fjsp_setzero_v2r8();
 619             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 620             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 621             ewtabFn          = _fjsp_setzero_v2r8();
 622             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 623             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 624             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 625             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 626             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 627
 628             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 629
 630             /* Update potential sum for this i atom from the interaction with this j atom. */
 631             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 632             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 633             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 634
 635             fscal            = felec;
 636
 637             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 638
 639             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 640
 641             /* Update vectorial force */
 642             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 643             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 644             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 645
 646             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 647             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 648             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 649
 650             }
 651
 652             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 653
 654             /* Inner loop uses 180 flops */
 655         }
 656
 657         /* End of innermost loop */
 658
 659         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 660                                               f+i_coord_offset,fshift+i_shift_offset);
 661
 662         ggid                        = gid[iidx];
 663         /* Update potential energies */
 664         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 665         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 666
 667         /* Increment number of inner iterations */
 668         inneriter                  += j_index_end - j_index_start;
 669
 670         /* Outer loop uses 20 flops */
 671     }
 672
 673     /* Increment number of outer iterations */
 674     outeriter        += nri;
 675
 676     /* Update outer/inner flops */
 677
 678     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*180);
 679 }
 680 /*
 681  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sparc64_hpc_ace_double
 682  * Electrostatics interaction: Ewald
 683  * VdW interaction:            LJEwald
 684  * Geometry:                   Water3-Particle
 685  * Calculate force/pot:        Force
 686  */
 687 void
 688 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sparc64_hpc_ace_double
 689                     (t_nblist                    * gmx_restrict       nlist,
 690                      rvec                        * gmx_restrict          xx,
 691                      rvec                        * gmx_restrict          ff,
 692                      t_forcerec                  * gmx_restrict          fr,
 693                      t_mdatoms                   * gmx_restrict     mdatoms,
 694                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 695                      t_nrnb                      * gmx_restrict        nrnb)
 696 {
 697     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 698      * just 0 for non-waters.
 699      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 700      * jnr indices corresponding to data put in the four positions in the SIMD register.
 701      */
 702     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 703     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 704     int              jnrA,jnrB;
 705     int              j_coord_offsetA,j_coord_offsetB;
 706     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 707     real             rcutoff_scalar;
 708     real             *shiftvec,*fshift,*x,*f;
 709     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 710     int              vdwioffset0;
 711     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 712     int              vdwioffset1;
 713     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 714     int              vdwioffset2;
 715     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 716     int              vdwjidx0A,vdwjidx0B;
 717     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 718     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 719     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 720     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 721     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 722     real             *charge;
 723     int              nvdwtype;
 724     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 725     int              *vdwtype;
 726     real             *vdwparam;
 727     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 728     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 729     _fjsp_v2r8           c6grid_00;
 730     _fjsp_v2r8           c6grid_10;
 731     _fjsp_v2r8           c6grid_20;
 732     real                 *vdwgridparam;
 733     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 734     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 735     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 736     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 737     real             *ewtab;
 738     _fjsp_v2r8       itab_tmp;
 739     _fjsp_v2r8       dummy_mask,cutoff_mask;
 740     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 741     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 742     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 743
 744     x                = xx[0];
 745     f                = ff[0];
 746
 747     nri              = nlist->nri;
 748     iinr             = nlist->iinr;
 749     jindex           = nlist->jindex;
 750     jjnr             = nlist->jjnr;
 751     shiftidx         = nlist->shift;
 752     gid              = nlist->gid;
 753     shiftvec         = fr->shift_vec[0];
 754     fshift           = fr->fshift[0];
 755     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 756     charge           = mdatoms->chargeA;
 757     nvdwtype         = fr->ntype;
 758     vdwparam         = fr->nbfp;
 759     vdwtype          = mdatoms->typeA;
 760     vdwgridparam     = fr->ljpme_c6grid;
 761     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 762     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 763     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 764
 765     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 766     ewtab            = fr->ic->tabq_coul_F;
 767     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 768     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 769
 770     /* Setup water-specific parameters */
 771     inr              = nlist->iinr[0];
 772     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 773     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 774     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 775     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 776
 777     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 778     rcutoff_scalar   = fr->rcoulomb;
 779     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 780     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 781
 782     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 783     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 784
 785     /* Avoid stupid compiler warnings */
 786     jnrA = jnrB = 0;
 787     j_coord_offsetA = 0;
 788     j_coord_offsetB = 0;
 789
 790     outeriter        = 0;
 791     inneriter        = 0;
 792
 793     /* Start outer loop over neighborlists */
 794     for(iidx=0; iidx<nri; iidx++)
 795     {
 796         /* Load shift vector for this list */
 797         i_shift_offset   = DIM*shiftidx[iidx];
 798
 799         /* Load limits for loop over neighbors */
 800         j_index_start    = jindex[iidx];
 801         j_index_end      = jindex[iidx+1];
 802
 803         /* Get outer coordinate index */
 804         inr              = iinr[iidx];
 805         i_coord_offset   = DIM*inr;
 806
 807         /* Load i particle coords and add shift vector */
 808         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 809                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 810
 811         fix0             = _fjsp_setzero_v2r8();
 812         fiy0             = _fjsp_setzero_v2r8();
 813         fiz0             = _fjsp_setzero_v2r8();
 814         fix1             = _fjsp_setzero_v2r8();
 815         fiy1             = _fjsp_setzero_v2r8();
 816         fiz1             = _fjsp_setzero_v2r8();
 817         fix2             = _fjsp_setzero_v2r8();
 818         fiy2             = _fjsp_setzero_v2r8();
 819         fiz2             = _fjsp_setzero_v2r8();
 820
 821         /* Start inner kernel loop */
 822         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 823         {
 824
 825             /* Get j neighbor index, and coordinate index */
 826             jnrA             = jjnr[jidx];
 827             jnrB             = jjnr[jidx+1];
 828             j_coord_offsetA  = DIM*jnrA;
 829             j_coord_offsetB  = DIM*jnrB;
 830
 831             /* load j atom coordinates */
 832             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 833                                               &jx0,&jy0,&jz0);
 834
 835             /* Calculate displacement vector */
 836             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 837             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 838             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 839             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 840             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 841             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 842             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 843             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 844             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 845
 846             /* Calculate squared distance and things based on it */
 847             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 848             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 849             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 850
 851             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 852             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 853             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 854
 855             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 856             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 857             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 858
 859             /* Load parameters for j particles */
 860             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 861             vdwjidx0A        = 2*vdwtype[jnrA+0];
 862             vdwjidx0B        = 2*vdwtype[jnrB+0];
 863
 864             fjx0             = _fjsp_setzero_v2r8();
 865             fjy0             = _fjsp_setzero_v2r8();
 866             fjz0             = _fjsp_setzero_v2r8();
 867
 868             /**************************
 869              * CALCULATE INTERACTIONS *
 870              **************************/
 871
 872             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 873             {
 874
 875             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 876
 877             /* Compute parameters for interactions between i and j atoms */
 878             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 879             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 880                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 881
 882             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 883                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 884
 885             /* EWALD ELECTROSTATICS */
 886
 887             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 888             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 889             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 890             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 891             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 892
 893             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 894                                          &ewtabF,&ewtabFn);
 895             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 896             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 897
 898             /* Analytical LJ-PME */
 899             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 900             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 901             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 902             exponent         = gmx_simd_exp_d(-ewcljrsq);
 903             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 904             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 905             /* f6A = 6 * C6grid * (1 - poly) */
 906             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
 907             /* f6B = C6grid * exponent * beta^6 */
 908             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 909             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 910             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 911
 912             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 913
 914             fscal            = _fjsp_add_v2r8(felec,fvdw);
 915
 916             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 917
 918             /* Update vectorial force */
 919             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 920             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 921             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 922
 923             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 924             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 925             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 926
 927             }
 928
 929             /**************************
 930              * CALCULATE INTERACTIONS *
 931              **************************/
 932
 933             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 934             {
 935
 936             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 937
 938             /* Compute parameters for interactions between i and j atoms */
 939             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 940
 941             /* EWALD ELECTROSTATICS */
 942
 943             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 944             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 945             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 946             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 947             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 948
 949             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 950                                          &ewtabF,&ewtabFn);
 951             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 952             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 953
 954             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 955
 956             fscal            = felec;
 957
 958             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 959
 960             /* Update vectorial force */
 961             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 962             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 963             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 964
 965             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 966             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 967             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 968
 969             }
 970
 971             /**************************
 972              * CALCULATE INTERACTIONS *
 973              **************************/
 974
 975             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 976             {
 977
 978             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 979
 980             /* Compute parameters for interactions between i and j atoms */
 981             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 982
 983             /* EWALD ELECTROSTATICS */
 984
 985             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 986             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 987             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 988             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 989             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 990
 991             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 992                                          &ewtabF,&ewtabFn);
 993             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 994             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 995
 996             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 997
 998             fscal            = felec;
 999
1000             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1001
1002             /* Update vectorial force */
1003             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1004             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1005             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1006
1007             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1008             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1009             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1010
1011             }
1012
1013             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1014
1015             /* Inner loop uses 151 flops */
1016         }
1017
1018         if(jidx<j_index_end)
1019         {
1020
1021             jnrA             = jjnr[jidx];
1022             j_coord_offsetA  = DIM*jnrA;
1023
1024             /* load j atom coordinates */
1025             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1026                                               &jx0,&jy0,&jz0);
1027
1028             /* Calculate displacement vector */
1029             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1030             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1031             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1032             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1033             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1034             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1035             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1036             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1037             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1038
1039             /* Calculate squared distance and things based on it */
1040             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1041             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1042             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1043
1044             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1045             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1046             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1047
1048             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1049             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1050             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1051
1052             /* Load parameters for j particles */
1053             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1054             vdwjidx0A        = 2*vdwtype[jnrA+0];
1055
1056             fjx0             = _fjsp_setzero_v2r8();
1057             fjy0             = _fjsp_setzero_v2r8();
1058             fjz0             = _fjsp_setzero_v2r8();
1059
1060             /**************************
1061              * CALCULATE INTERACTIONS *
1062              **************************/
1063
1064             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1065             {
1066
1067             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1068
1069             /* Compute parameters for interactions between i and j atoms */
1070             qq00             = _fjsp_mul_v2r8(iq0,jq0);
1071             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1072
1073             c6grid_00       = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
1074
1075             /* EWALD ELECTROSTATICS */
1076
1077             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1078             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
1079             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1080             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1081             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1082
1083             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1084             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1085             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
1086
1087             /* Analytical LJ-PME */
1088             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1089             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
1090             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
1091             exponent         = gmx_simd_exp_d(-ewcljrsq);
1092             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1093             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
1094             /* f6A = 6 * C6grid * (1 - poly) */
1095             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
1096             /* f6B = C6grid * exponent * beta^6 */
1097             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
1098             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1099             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1100
1101             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1102
1103             fscal            = _fjsp_add_v2r8(felec,fvdw);
1104
1105             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1106
1107             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1108
1109             /* Update vectorial force */
1110             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1111             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1112             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1113
1114             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1115             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1116             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1117
1118             }
1119
1120             /**************************
1121              * CALCULATE INTERACTIONS *
1122              **************************/
1123
1124             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1125             {
1126
1127             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1128
1129             /* Compute parameters for interactions between i and j atoms */
1130             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1131
1132             /* EWALD ELECTROSTATICS */
1133
1134             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1135             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1136             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1137             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1138             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1139
1140             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1141             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1142             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1143
1144             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1145
1146             fscal            = felec;
1147
1148             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1149
1150             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1151
1152             /* Update vectorial force */
1153             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1154             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1155             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1156
1157             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1158             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1159             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1160
1161             }
1162
1163             /**************************
1164              * CALCULATE INTERACTIONS *
1165              **************************/
1166
1167             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1168             {
1169
1170             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1171
1172             /* Compute parameters for interactions between i and j atoms */
1173             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1174
1175             /* EWALD ELECTROSTATICS */
1176
1177             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1178             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1179             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1180             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1181             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1182
1183             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1184             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1185             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1186
1187             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1188
1189             fscal            = felec;
1190
1191             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1192
1193             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1194
1195             /* Update vectorial force */
1196             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1197             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1198             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1199
1200             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1201             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1202             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1203
1204             }
1205
1206             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1207
1208             /* Inner loop uses 151 flops */
1209         }
1210
1211         /* End of innermost loop */
1212
1213         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1214                                               f+i_coord_offset,fshift+i_shift_offset);
1215
1216         /* Increment number of inner iterations */
1217         inneriter                  += j_index_end - j_index_start;
1218
1219         /* Outer loop uses 18 flops */
1220     }
1221
1222     /* Increment number of outer iterations */
1223     outeriter        += nri;
1224
1225     /* Update outer/inner flops */
1226
1227     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*151);
1228 }