src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEw_VdwLJEw_GeomW4P1_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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  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_ElecEw_VdwLJEw_GeomW4P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_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              vdwioffset3;
  86     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  91     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  92     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  93     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 100     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 101     _fjsp_v2r8           c6grid_00;
 102     _fjsp_v2r8           c6grid_10;
 103     _fjsp_v2r8           c6grid_20;
 104     _fjsp_v2r8           c6grid_30;
 105     real                 *vdwgridparam;
 106     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 107     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 108     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 109     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 110     real             *ewtab;
 111     _fjsp_v2r8       itab_tmp;
 112     _fjsp_v2r8       dummy_mask,cutoff_mask;
 113     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 114     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 115     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 116
 117     x                = xx[0];
 118     f                = ff[0];
 119
 120     nri              = nlist->nri;
 121     iinr             = nlist->iinr;
 122     jindex           = nlist->jindex;
 123     jjnr             = nlist->jjnr;
 124     shiftidx         = nlist->shift;
 125     gid              = nlist->gid;
 126     shiftvec         = fr->shift_vec[0];
 127     fshift           = fr->fshift[0];
 128     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 129     charge           = mdatoms->chargeA;
 130     nvdwtype         = fr->ntype;
 131     vdwparam         = fr->nbfp;
 132     vdwtype          = mdatoms->typeA;
 133     vdwgridparam     = fr->ljpme_c6grid;
 134     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 135     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 136     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 137
 138     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 139     ewtab            = fr->ic->tabq_coul_FDV0;
 140     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 141     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 142
 143     /* Setup water-specific parameters */
 144     inr              = nlist->iinr[0];
 145     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 146     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 147     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 148     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150     /* Avoid stupid compiler warnings */
 151     jnrA = jnrB = 0;
 152     j_coord_offsetA = 0;
 153     j_coord_offsetB = 0;
 154
 155     outeriter        = 0;
 156     inneriter        = 0;
 157
 158     /* Start outer loop over neighborlists */
 159     for(iidx=0; iidx<nri; iidx++)
 160     {
 161         /* Load shift vector for this list */
 162         i_shift_offset   = DIM*shiftidx[iidx];
 163
 164         /* Load limits for loop over neighbors */
 165         j_index_start    = jindex[iidx];
 166         j_index_end      = jindex[iidx+1];
 167
 168         /* Get outer coordinate index */
 169         inr              = iinr[iidx];
 170         i_coord_offset   = DIM*inr;
 171
 172         /* Load i particle coords and add shift vector */
 173         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 174                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 175
 176         fix0             = _fjsp_setzero_v2r8();
 177         fiy0             = _fjsp_setzero_v2r8();
 178         fiz0             = _fjsp_setzero_v2r8();
 179         fix1             = _fjsp_setzero_v2r8();
 180         fiy1             = _fjsp_setzero_v2r8();
 181         fiz1             = _fjsp_setzero_v2r8();
 182         fix2             = _fjsp_setzero_v2r8();
 183         fiy2             = _fjsp_setzero_v2r8();
 184         fiz2             = _fjsp_setzero_v2r8();
 185         fix3             = _fjsp_setzero_v2r8();
 186         fiy3             = _fjsp_setzero_v2r8();
 187         fiz3             = _fjsp_setzero_v2r8();
 188
 189         /* Reset potential sums */
 190         velecsum         = _fjsp_setzero_v2r8();
 191         vvdwsum          = _fjsp_setzero_v2r8();
 192
 193         /* Start inner kernel loop */
 194         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 195         {
 196
 197             /* Get j neighbor index, and coordinate index */
 198             jnrA             = jjnr[jidx];
 199             jnrB             = jjnr[jidx+1];
 200             j_coord_offsetA  = DIM*jnrA;
 201             j_coord_offsetB  = DIM*jnrB;
 202
 203             /* load j atom coordinates */
 204             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 205                                               &jx0,&jy0,&jz0);
 206
 207             /* Calculate displacement vector */
 208             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 209             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 210             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 211             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 212             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 213             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 214             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 215             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 216             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 217             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 218             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 219             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 220
 221             /* Calculate squared distance and things based on it */
 222             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 223             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 224             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 225             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 226
 227             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 228             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 229             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 230             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 231
 232             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 233             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 234             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 235             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 236
 237             /* Load parameters for j particles */
 238             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 239             vdwjidx0A        = 2*vdwtype[jnrA+0];
 240             vdwjidx0B        = 2*vdwtype[jnrB+0];
 241
 242             fjx0             = _fjsp_setzero_v2r8();
 243             fjy0             = _fjsp_setzero_v2r8();
 244             fjz0             = _fjsp_setzero_v2r8();
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 251
 252             /* Compute parameters for interactions between i and j atoms */
 253             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 254                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 255
 256             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 257                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 258
 259             /* Analytical LJ-PME */
 260             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 261             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 262             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 263             exponent         = gmx_simd_exp_d(-ewcljrsq);
 264             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 265             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 266             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 267             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 268             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 269             vvdw             = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
 270             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 271             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);
 272
 273             /* Update potential sum for this i atom from the interaction with this j atom. */
 274             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 275
 276             fscal            = fvdw;
 277
 278             /* Update vectorial force */
 279             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 280             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 281             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 282
 283             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 284             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 285             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 292
 293             /* Compute parameters for interactions between i and j atoms */
 294             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 295
 296             /* EWALD ELECTROSTATICS */
 297
 298             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 299             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 300             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 301             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 302             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 303
 304             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 305             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 306             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 307             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 308             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 309             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 310             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 311             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 312             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 313             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 314
 315             /* Update potential sum for this i atom from the interaction with this j atom. */
 316             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 317
 318             fscal            = felec;
 319
 320             /* Update vectorial force */
 321             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 322             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 323             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 324
 325             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 326             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 327             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 334
 335             /* Compute parameters for interactions between i and j atoms */
 336             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 337
 338             /* EWALD ELECTROSTATICS */
 339
 340             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 341             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 342             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 343             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 344             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 345
 346             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 347             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 348             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 349             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 350             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 351             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 352             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 353             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 354             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 355             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 356
 357             /* Update potential sum for this i atom from the interaction with this j atom. */
 358             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 359
 360             fscal            = felec;
 361
 362             /* Update vectorial force */
 363             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 364             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 365             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 366
 367             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 368             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 369             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 370
 371             /**************************
 372              * CALCULATE INTERACTIONS *
 373              **************************/
 374
 375             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 376
 377             /* Compute parameters for interactions between i and j atoms */
 378             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 379
 380             /* EWALD ELECTROSTATICS */
 381
 382             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 383             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 384             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 385             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 386             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 387
 388             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 389             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 390             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 391             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 392             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 393             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 394             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 395             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 396             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 397             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 398
 399             /* Update potential sum for this i atom from the interaction with this j atom. */
 400             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 401
 402             fscal            = felec;
 403
 404             /* Update vectorial force */
 405             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 406             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 407             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 408
 409             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 410             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 411             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 412
 413             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 414
 415             /* Inner loop uses 185 flops */
 416         }
 417
 418         if(jidx<j_index_end)
 419         {
 420
 421             jnrA             = jjnr[jidx];
 422             j_coord_offsetA  = DIM*jnrA;
 423
 424             /* load j atom coordinates */
 425             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 426                                               &jx0,&jy0,&jz0);
 427
 428             /* Calculate displacement vector */
 429             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 430             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 431             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 432             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 433             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 434             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 435             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 436             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 437             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 438             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 439             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 440             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 441
 442             /* Calculate squared distance and things based on it */
 443             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 444             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 445             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 446             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 447
 448             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 449             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 450             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 451             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 452
 453             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 454             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 455             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 456             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 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             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 471
 472             /* Compute parameters for interactions between i and j atoms */
 473             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 474
 475             c6grid_00       = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
 476
 477             /* Analytical LJ-PME */
 478             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 479             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 480             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 481             exponent         = gmx_simd_exp_d(-ewcljrsq);
 482             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 483             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 484             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 485             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 486             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 487             vvdw             = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
 488             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 489             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);
 490
 491             /* Update potential sum for this i atom from the interaction with this j atom. */
 492             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 493             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 494
 495             fscal            = fvdw;
 496
 497             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 498
 499             /* Update vectorial force */
 500             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 501             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 502             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 503
 504             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 505             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 506             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 507
 508             /**************************
 509              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 513
 514             /* Compute parameters for interactions between i and j atoms */
 515             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 516
 517             /* EWALD ELECTROSTATICS */
 518
 519             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 520             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 521             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 522             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 523             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 524
 525             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 526             ewtabD           = _fjsp_setzero_v2r8();
 527             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 528             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 529             ewtabFn          = _fjsp_setzero_v2r8();
 530             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 531             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 532             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 533             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 534             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 535
 536             /* Update potential sum for this i atom from the interaction with this j atom. */
 537             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 538             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 539
 540             fscal            = felec;
 541
 542             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 543
 544             /* Update vectorial force */
 545             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 546             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 547             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 548
 549             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 550             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 551             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 552
 553             /**************************
 554              * CALCULATE INTERACTIONS *
 555              **************************/
 556
 557             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 558
 559             /* Compute parameters for interactions between i and j atoms */
 560             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 561
 562             /* EWALD ELECTROSTATICS */
 563
 564             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 565             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 566             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 567             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 568             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 569
 570             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 571             ewtabD           = _fjsp_setzero_v2r8();
 572             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 573             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 574             ewtabFn          = _fjsp_setzero_v2r8();
 575             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 576             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 577             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 578             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 579             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 580
 581             /* Update potential sum for this i atom from the interaction with this j atom. */
 582             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 583             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 584
 585             fscal            = felec;
 586
 587             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 588
 589             /* Update vectorial force */
 590             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 591             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 592             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 593
 594             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 595             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 596             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 597
 598             /**************************
 599              * CALCULATE INTERACTIONS *
 600              **************************/
 601
 602             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 603
 604             /* Compute parameters for interactions between i and j atoms */
 605             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 606
 607             /* EWALD ELECTROSTATICS */
 608
 609             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 610             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 611             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 612             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 613             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 614
 615             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 616             ewtabD           = _fjsp_setzero_v2r8();
 617             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 618             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 619             ewtabFn          = _fjsp_setzero_v2r8();
 620             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 621             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 622             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 623             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 624             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 625
 626             /* Update potential sum for this i atom from the interaction with this j atom. */
 627             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 628             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 629
 630             fscal            = felec;
 631
 632             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 633
 634             /* Update vectorial force */
 635             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 636             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 637             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 638
 639             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 640             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 641             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 642
 643             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 644
 645             /* Inner loop uses 185 flops */
 646         }
 647
 648         /* End of innermost loop */
 649
 650         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 651                                               f+i_coord_offset,fshift+i_shift_offset);
 652
 653         ggid                        = gid[iidx];
 654         /* Update potential energies */
 655         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 656         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 657
 658         /* Increment number of inner iterations */
 659         inneriter                  += j_index_end - j_index_start;
 660
 661         /* Outer loop uses 26 flops */
 662     }
 663
 664     /* Increment number of outer iterations */
 665     outeriter        += nri;
 666
 667     /* Update outer/inner flops */
 668
 669     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*185);
 670 }
 671 /*
 672  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sparc64_hpc_ace_double
 673  * Electrostatics interaction: Ewald
 674  * VdW interaction:            LJEwald
 675  * Geometry:                   Water4-Particle
 676  * Calculate force/pot:        Force
 677  */
 678 void
 679 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sparc64_hpc_ace_double
 680                     (t_nblist                    * gmx_restrict       nlist,
 681                      rvec                        * gmx_restrict          xx,
 682                      rvec                        * gmx_restrict          ff,
 683                      t_forcerec                  * gmx_restrict          fr,
 684                      t_mdatoms                   * gmx_restrict     mdatoms,
 685                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 686                      t_nrnb                      * gmx_restrict        nrnb)
 687 {
 688     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 689      * just 0 for non-waters.
 690      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 691      * jnr indices corresponding to data put in the four positions in the SIMD register.
 692      */
 693     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 694     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 695     int              jnrA,jnrB;
 696     int              j_coord_offsetA,j_coord_offsetB;
 697     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 698     real             rcutoff_scalar;
 699     real             *shiftvec,*fshift,*x,*f;
 700     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 701     int              vdwioffset0;
 702     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 703     int              vdwioffset1;
 704     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 705     int              vdwioffset2;
 706     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 707     int              vdwioffset3;
 708     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 709     int              vdwjidx0A,vdwjidx0B;
 710     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 711     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 712     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 713     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 714     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 715     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 716     real             *charge;
 717     int              nvdwtype;
 718     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 719     int              *vdwtype;
 720     real             *vdwparam;
 721     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 722     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 723     _fjsp_v2r8           c6grid_00;
 724     _fjsp_v2r8           c6grid_10;
 725     _fjsp_v2r8           c6grid_20;
 726     _fjsp_v2r8           c6grid_30;
 727     real                 *vdwgridparam;
 728     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 729     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 730     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 731     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 732     real             *ewtab;
 733     _fjsp_v2r8       itab_tmp;
 734     _fjsp_v2r8       dummy_mask,cutoff_mask;
 735     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 736     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 737     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 738
 739     x                = xx[0];
 740     f                = ff[0];
 741
 742     nri              = nlist->nri;
 743     iinr             = nlist->iinr;
 744     jindex           = nlist->jindex;
 745     jjnr             = nlist->jjnr;
 746     shiftidx         = nlist->shift;
 747     gid              = nlist->gid;
 748     shiftvec         = fr->shift_vec[0];
 749     fshift           = fr->fshift[0];
 750     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 751     charge           = mdatoms->chargeA;
 752     nvdwtype         = fr->ntype;
 753     vdwparam         = fr->nbfp;
 754     vdwtype          = mdatoms->typeA;
 755     vdwgridparam     = fr->ljpme_c6grid;
 756     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 757     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 758     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 759
 760     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 761     ewtab            = fr->ic->tabq_coul_F;
 762     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 763     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 764
 765     /* Setup water-specific parameters */
 766     inr              = nlist->iinr[0];
 767     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 768     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 769     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 770     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 771
 772     /* Avoid stupid compiler warnings */
 773     jnrA = jnrB = 0;
 774     j_coord_offsetA = 0;
 775     j_coord_offsetB = 0;
 776
 777     outeriter        = 0;
 778     inneriter        = 0;
 779
 780     /* Start outer loop over neighborlists */
 781     for(iidx=0; iidx<nri; iidx++)
 782     {
 783         /* Load shift vector for this list */
 784         i_shift_offset   = DIM*shiftidx[iidx];
 785
 786         /* Load limits for loop over neighbors */
 787         j_index_start    = jindex[iidx];
 788         j_index_end      = jindex[iidx+1];
 789
 790         /* Get outer coordinate index */
 791         inr              = iinr[iidx];
 792         i_coord_offset   = DIM*inr;
 793
 794         /* Load i particle coords and add shift vector */
 795         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 796                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 797
 798         fix0             = _fjsp_setzero_v2r8();
 799         fiy0             = _fjsp_setzero_v2r8();
 800         fiz0             = _fjsp_setzero_v2r8();
 801         fix1             = _fjsp_setzero_v2r8();
 802         fiy1             = _fjsp_setzero_v2r8();
 803         fiz1             = _fjsp_setzero_v2r8();
 804         fix2             = _fjsp_setzero_v2r8();
 805         fiy2             = _fjsp_setzero_v2r8();
 806         fiz2             = _fjsp_setzero_v2r8();
 807         fix3             = _fjsp_setzero_v2r8();
 808         fiy3             = _fjsp_setzero_v2r8();
 809         fiz3             = _fjsp_setzero_v2r8();
 810
 811         /* Start inner kernel loop */
 812         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 813         {
 814
 815             /* Get j neighbor index, and coordinate index */
 816             jnrA             = jjnr[jidx];
 817             jnrB             = jjnr[jidx+1];
 818             j_coord_offsetA  = DIM*jnrA;
 819             j_coord_offsetB  = DIM*jnrB;
 820
 821             /* load j atom coordinates */
 822             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 823                                               &jx0,&jy0,&jz0);
 824
 825             /* Calculate displacement vector */
 826             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 827             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 828             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 829             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 830             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 831             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 832             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 833             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 834             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 835             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 836             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 837             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 838
 839             /* Calculate squared distance and things based on it */
 840             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 841             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 842             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 843             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 844
 845             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 846             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 847             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 848             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 849
 850             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 851             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 852             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 853             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 854
 855             /* Load parameters for j particles */
 856             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 857             vdwjidx0A        = 2*vdwtype[jnrA+0];
 858             vdwjidx0B        = 2*vdwtype[jnrB+0];
 859
 860             fjx0             = _fjsp_setzero_v2r8();
 861             fjy0             = _fjsp_setzero_v2r8();
 862             fjz0             = _fjsp_setzero_v2r8();
 863
 864             /**************************
 865              * CALCULATE INTERACTIONS *
 866              **************************/
 867
 868             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 869
 870             /* Compute parameters for interactions between i and j atoms */
 871             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 872                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 873
 874             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 875                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 876
 877             /* Analytical LJ-PME */
 878             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 879             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 880             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 881             exponent         = gmx_simd_exp_d(-ewcljrsq);
 882             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 883             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 884             /* f6A = 6 * C6grid * (1 - poly) */
 885             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
 886             /* f6B = C6grid * exponent * beta^6 */
 887             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 888             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 889             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 890
 891             fscal            = fvdw;
 892
 893             /* Update vectorial force */
 894             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 895             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 896             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 897
 898             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 899             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 900             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 901
 902             /**************************
 903              * CALCULATE INTERACTIONS *
 904              **************************/
 905
 906             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 907
 908             /* Compute parameters for interactions between i and j atoms */
 909             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 910
 911             /* EWALD ELECTROSTATICS */
 912
 913             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 914             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 915             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 916             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 917             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 918
 919             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 920                                          &ewtabF,&ewtabFn);
 921             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 922             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 923
 924             fscal            = felec;
 925
 926             /* Update vectorial force */
 927             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 928             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 929             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 930
 931             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 932             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 933             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 934
 935             /**************************
 936              * CALCULATE INTERACTIONS *
 937              **************************/
 938
 939             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 940
 941             /* Compute parameters for interactions between i and j atoms */
 942             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 943
 944             /* EWALD ELECTROSTATICS */
 945
 946             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 947             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 948             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 949             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 950             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 951
 952             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 953                                          &ewtabF,&ewtabFn);
 954             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 955             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 956
 957             fscal            = felec;
 958
 959             /* Update vectorial force */
 960             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 961             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 962             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 963
 964             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 965             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 966             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 967
 968             /**************************
 969              * CALCULATE INTERACTIONS *
 970              **************************/
 971
 972             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 973
 974             /* Compute parameters for interactions between i and j atoms */
 975             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 976
 977             /* EWALD ELECTROSTATICS */
 978
 979             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 980             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 981             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 982             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 983             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 984
 985             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 986                                          &ewtabF,&ewtabFn);
 987             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 988             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 989
 990             fscal            = felec;
 991
 992             /* Update vectorial force */
 993             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 994             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 995             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 996
 997             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 998             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 999             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1000
1001             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1002
1003             /* Inner loop uses 168 flops */
1004         }
1005
1006         if(jidx<j_index_end)
1007         {
1008
1009             jnrA             = jjnr[jidx];
1010             j_coord_offsetA  = DIM*jnrA;
1011
1012             /* load j atom coordinates */
1013             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1014                                               &jx0,&jy0,&jz0);
1015
1016             /* Calculate displacement vector */
1017             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1018             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1019             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1020             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1021             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1022             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1023             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1024             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1025             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1026             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1027             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1028             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1029
1030             /* Calculate squared distance and things based on it */
1031             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1032             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1033             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1034             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1035
1036             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1037             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1038             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1039             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1040
1041             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1042             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1043             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1044             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1045
1046             /* Load parameters for j particles */
1047             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1048             vdwjidx0A        = 2*vdwtype[jnrA+0];
1049
1050             fjx0             = _fjsp_setzero_v2r8();
1051             fjy0             = _fjsp_setzero_v2r8();
1052             fjz0             = _fjsp_setzero_v2r8();
1053
1054             /**************************
1055              * CALCULATE INTERACTIONS *
1056              **************************/
1057
1058             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1059
1060             /* Compute parameters for interactions between i and j atoms */
1061             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1062
1063             c6grid_00       = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
1064
1065             /* Analytical LJ-PME */
1066             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1067             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
1068             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
1069             exponent         = gmx_simd_exp_d(-ewcljrsq);
1070             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1071             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
1072             /* f6A = 6 * C6grid * (1 - poly) */
1073             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
1074             /* f6B = C6grid * exponent * beta^6 */
1075             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
1076             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1077             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1078
1079             fscal            = fvdw;
1080
1081             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1082
1083             /* Update vectorial force */
1084             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1085             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1086             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1087
1088             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1089             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1090             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1091
1092             /**************************
1093              * CALCULATE INTERACTIONS *
1094              **************************/
1095
1096             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1097
1098             /* Compute parameters for interactions between i and j atoms */
1099             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1100
1101             /* EWALD ELECTROSTATICS */
1102
1103             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1104             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1105             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1106             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1107             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1108
1109             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1110             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1111             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1112
1113             fscal            = felec;
1114
1115             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1116
1117             /* Update vectorial force */
1118             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1119             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1120             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1121
1122             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1123             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1124             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1125
1126             /**************************
1127              * CALCULATE INTERACTIONS *
1128              **************************/
1129
1130             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1131
1132             /* Compute parameters for interactions between i and j atoms */
1133             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1134
1135             /* EWALD ELECTROSTATICS */
1136
1137             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1138             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1139             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1140             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1141             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1142
1143             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1144             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1145             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1146
1147             fscal            = felec;
1148
1149             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1150
1151             /* Update vectorial force */
1152             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1153             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1154             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1155
1156             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1157             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1158             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1159
1160             /**************************
1161              * CALCULATE INTERACTIONS *
1162              **************************/
1163
1164             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1165
1166             /* Compute parameters for interactions between i and j atoms */
1167             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1168
1169             /* EWALD ELECTROSTATICS */
1170
1171             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1172             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1173             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1174             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1175             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1176
1177             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1178             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1179             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1180
1181             fscal            = felec;
1182
1183             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1184
1185             /* Update vectorial force */
1186             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1187             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1188             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1189
1190             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1191             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1192             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1193
1194             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1195
1196             /* Inner loop uses 168 flops */
1197         }
1198
1199         /* End of innermost loop */
1200
1201         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1202                                               f+i_coord_offset,fshift+i_shift_offset);
1203
1204         /* Increment number of inner iterations */
1205         inneriter                  += j_index_end - j_index_start;
1206
1207         /* Outer loop uses 24 flops */
1208     }
1209
1210     /* Increment number of outer iterations */
1211     outeriter        += nri;
1212
1213     /* Update outer/inner flops */
1214
1215     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*168);
1216 }