src/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEw_VdwCSTab_GeomW4P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012, by the GROMACS development team, led by
   5  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   6  * others, as listed in the AUTHORS file in the top-level source
   7  * 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
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
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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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Ewald
  54  * VdW interaction:            CubicSplineTable
  55  * Geometry:                   Water4-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_sparc64_hpc_ace_double
  60                     (t_nblist * gmx_restrict                nlist,
  61                      rvec * gmx_restrict                    xx,
  62                      rvec * gmx_restrict                    ff,
  63                      t_forcerec * gmx_restrict              fr,
  64                      t_mdatoms * gmx_restrict               mdatoms,
  65                      nb_kernel_data_t * gmx_restrict        kernel_data,
  66                      t_nrnb * gmx_restrict                  nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwioffset3;
  88     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  89     int              vdwjidx0A,vdwjidx0B;
  90     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  93     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  94     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  95     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  96     real             *charge;
  97     int              nvdwtype;
  98     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 102     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 103     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 104     real             *vftab;
 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
 130     vftab            = kernel_data->table_vdw->data;
 131     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 132
 133     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 134     ewtab            = fr->ic->tabq_coul_FDV0;
 135     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 136     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 137
 138     /* Setup water-specific parameters */
 139     inr              = nlist->iinr[0];
 140     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 141     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 142     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 143     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 144
 145     /* Avoid stupid compiler warnings */
 146     jnrA = jnrB = 0;
 147     j_coord_offsetA = 0;
 148     j_coord_offsetB = 0;
 149
 150     outeriter        = 0;
 151     inneriter        = 0;
 152
 153     /* Start outer loop over neighborlists */
 154     for(iidx=0; iidx<nri; iidx++)
 155     {
 156         /* Load shift vector for this list */
 157         i_shift_offset   = DIM*shiftidx[iidx];
 158
 159         /* Load limits for loop over neighbors */
 160         j_index_start    = jindex[iidx];
 161         j_index_end      = jindex[iidx+1];
 162
 163         /* Get outer coordinate index */
 164         inr              = iinr[iidx];
 165         i_coord_offset   = DIM*inr;
 166
 167         /* Load i particle coords and add shift vector */
 168         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 169                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 170
 171         fix0             = _fjsp_setzero_v2r8();
 172         fiy0             = _fjsp_setzero_v2r8();
 173         fiz0             = _fjsp_setzero_v2r8();
 174         fix1             = _fjsp_setzero_v2r8();
 175         fiy1             = _fjsp_setzero_v2r8();
 176         fiz1             = _fjsp_setzero_v2r8();
 177         fix2             = _fjsp_setzero_v2r8();
 178         fiy2             = _fjsp_setzero_v2r8();
 179         fiz2             = _fjsp_setzero_v2r8();
 180         fix3             = _fjsp_setzero_v2r8();
 181         fiy3             = _fjsp_setzero_v2r8();
 182         fiz3             = _fjsp_setzero_v2r8();
 183
 184         /* Reset potential sums */
 185         velecsum         = _fjsp_setzero_v2r8();
 186         vvdwsum          = _fjsp_setzero_v2r8();
 187
 188         /* Start inner kernel loop */
 189         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 190         {
 191
 192             /* Get j neighbor index, and coordinate index */
 193             jnrA             = jjnr[jidx];
 194             jnrB             = jjnr[jidx+1];
 195             j_coord_offsetA  = DIM*jnrA;
 196             j_coord_offsetB  = DIM*jnrB;
 197
 198             /* load j atom coordinates */
 199             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 200                                               &jx0,&jy0,&jz0);
 201
 202             /* Calculate displacement vector */
 203             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 204             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 205             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 206             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 207             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 208             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 209             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 210             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 211             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 212             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 213             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 214             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 215
 216             /* Calculate squared distance and things based on it */
 217             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 218             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 219             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 220             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 221
 222             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 223             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 224             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 225             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 226
 227             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 228             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 229             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 230
 231             /* Load parameters for j particles */
 232             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 233             vdwjidx0A        = 2*vdwtype[jnrA+0];
 234             vdwjidx0B        = 2*vdwtype[jnrB+0];
 235
 236             fjx0             = _fjsp_setzero_v2r8();
 237             fjy0             = _fjsp_setzero_v2r8();
 238             fjz0             = _fjsp_setzero_v2r8();
 239
 240             /**************************
 241              * CALCULATE INTERACTIONS *
 242              **************************/
 243
 244             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 245
 246             /* Compute parameters for interactions between i and j atoms */
 247             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 248                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 249
 250             /* Calculate table index by multiplying r with table scale and truncate to integer */
 251             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 252             itab_tmp         = _fjsp_dtox_v2r8(rt);
 253             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 254             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 255             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 256
 257             vfconv.i[0]     *= 8;
 258             vfconv.i[1]     *= 8;
 259
 260             /* CUBIC SPLINE TABLE DISPERSION */
 261             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 262             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 263             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 264             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 265             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 266             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 267             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 268             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 269             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 270             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 271             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 272
 273             /* CUBIC SPLINE TABLE REPULSION */
 274             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 275             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 276             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 277             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 278             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 279             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 280             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 281             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 282             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 283             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 284             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 285             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 286             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 287
 288             /* Update potential sum for this i atom from the interaction with this j atom. */
 289             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 290
 291             fscal            = fvdw;
 292
 293             /* Update vectorial force */
 294             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 295             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 296             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 297
 298             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 299             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 300             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 301
 302             /**************************
 303              * CALCULATE INTERACTIONS *
 304              **************************/
 305
 306             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 307
 308             /* Compute parameters for interactions between i and j atoms */
 309             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 310
 311             /* EWALD ELECTROSTATICS */
 312
 313             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 314             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 315             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 316             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 317             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 318
 319             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 320             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 321             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 322             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 323             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 324             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 325             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 326             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 327             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 328             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 329
 330             /* Update potential sum for this i atom from the interaction with this j atom. */
 331             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 332
 333             fscal            = felec;
 334
 335             /* Update vectorial force */
 336             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 337             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 338             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 339
 340             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 341             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 342             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 343
 344             /**************************
 345              * CALCULATE INTERACTIONS *
 346              **************************/
 347
 348             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 349
 350             /* Compute parameters for interactions between i and j atoms */
 351             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 352
 353             /* EWALD ELECTROSTATICS */
 354
 355             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 356             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 357             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 358             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 359             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 360
 361             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 362             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 363             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 364             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 365             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 366             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 367             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 368             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 369             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 370             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 371
 372             /* Update potential sum for this i atom from the interaction with this j atom. */
 373             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 374
 375             fscal            = felec;
 376
 377             /* Update vectorial force */
 378             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 379             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 380             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 381
 382             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 383             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 384             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 385
 386             /**************************
 387              * CALCULATE INTERACTIONS *
 388              **************************/
 389
 390             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 391
 392             /* Compute parameters for interactions between i and j atoms */
 393             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 394
 395             /* EWALD ELECTROSTATICS */
 396
 397             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 398             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 399             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 400             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 401             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 402
 403             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 404             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 405             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 406             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 407             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 408             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 409             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 410             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 411             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 412             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 413
 414             /* Update potential sum for this i atom from the interaction with this j atom. */
 415             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 416
 417             fscal            = felec;
 418
 419             /* Update vectorial force */
 420             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 421             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 422             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 423
 424             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 425             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 426             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 427
 428             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 429
 430             /* Inner loop uses 194 flops */
 431         }
 432
 433         if(jidx<j_index_end)
 434         {
 435
 436             jnrA             = jjnr[jidx];
 437             j_coord_offsetA  = DIM*jnrA;
 438
 439             /* load j atom coordinates */
 440             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 441                                               &jx0,&jy0,&jz0);
 442
 443             /* Calculate displacement vector */
 444             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 445             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 446             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 447             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 448             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 449             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 450             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 451             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 452             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 453             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 454             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 455             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 456
 457             /* Calculate squared distance and things based on it */
 458             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 459             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 460             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 461             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 462
 463             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 464             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 465             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 466             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 467
 468             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 469             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 470             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 471
 472             /* Load parameters for j particles */
 473             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 474             vdwjidx0A        = 2*vdwtype[jnrA+0];
 475
 476             fjx0             = _fjsp_setzero_v2r8();
 477             fjy0             = _fjsp_setzero_v2r8();
 478             fjz0             = _fjsp_setzero_v2r8();
 479
 480             /**************************
 481              * CALCULATE INTERACTIONS *
 482              **************************/
 483
 484             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 485
 486             /* Compute parameters for interactions between i and j atoms */
 487             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 488
 489             /* Calculate table index by multiplying r with table scale and truncate to integer */
 490             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 491             itab_tmp         = _fjsp_dtox_v2r8(rt);
 492             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 493             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 494             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 495
 496             vfconv.i[0]     *= 8;
 497             vfconv.i[1]     *= 8;
 498
 499             /* CUBIC SPLINE TABLE DISPERSION */
 500             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 501             F                = _fjsp_setzero_v2r8();
 502             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 503             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 504             H                = _fjsp_setzero_v2r8();
 505             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 506             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 507             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 508             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 509             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 510             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 511
 512             /* CUBIC SPLINE TABLE REPULSION */
 513             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 514             F                = _fjsp_setzero_v2r8();
 515             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 516             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 517             H                = _fjsp_setzero_v2r8();
 518             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 519             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 520             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 521             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 522             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 523             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 524             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 525             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 526
 527             /* Update potential sum for this i atom from the interaction with this j atom. */
 528             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 529             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 530
 531             fscal            = fvdw;
 532
 533             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 534
 535             /* Update vectorial force */
 536             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 537             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 538             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 539
 540             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 541             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 542             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 543
 544             /**************************
 545              * CALCULATE INTERACTIONS *
 546              **************************/
 547
 548             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 549
 550             /* Compute parameters for interactions between i and j atoms */
 551             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 552
 553             /* EWALD ELECTROSTATICS */
 554
 555             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 556             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 557             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 558             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 559             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 560
 561             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 562             ewtabD           = _fjsp_setzero_v2r8();
 563             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 564             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 565             ewtabFn          = _fjsp_setzero_v2r8();
 566             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 567             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 568             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 569             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 570             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 571
 572             /* Update potential sum for this i atom from the interaction with this j atom. */
 573             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 574             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 575
 576             fscal            = felec;
 577
 578             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 579
 580             /* Update vectorial force */
 581             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 582             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 583             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 584
 585             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 586             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 587             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 588
 589             /**************************
 590              * CALCULATE INTERACTIONS *
 591              **************************/
 592
 593             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 594
 595             /* Compute parameters for interactions between i and j atoms */
 596             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 597
 598             /* EWALD ELECTROSTATICS */
 599
 600             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 601             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 602             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 603             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 604             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 605
 606             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 607             ewtabD           = _fjsp_setzero_v2r8();
 608             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 609             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 610             ewtabFn          = _fjsp_setzero_v2r8();
 611             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 612             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 613             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 614             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 615             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 616
 617             /* Update potential sum for this i atom from the interaction with this j atom. */
 618             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 619             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 620
 621             fscal            = felec;
 622
 623             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 624
 625             /* Update vectorial force */
 626             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 627             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 628             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 629
 630             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 631             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 632             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 633
 634             /**************************
 635              * CALCULATE INTERACTIONS *
 636              **************************/
 637
 638             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 639
 640             /* Compute parameters for interactions between i and j atoms */
 641             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 642
 643             /* EWALD ELECTROSTATICS */
 644
 645             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 646             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 647             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 648             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 649             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 650
 651             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 652             ewtabD           = _fjsp_setzero_v2r8();
 653             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 654             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 655             ewtabFn          = _fjsp_setzero_v2r8();
 656             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 657             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 658             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 659             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 660             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 661
 662             /* Update potential sum for this i atom from the interaction with this j atom. */
 663             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 664             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 665
 666             fscal            = felec;
 667
 668             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 669
 670             /* Update vectorial force */
 671             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 672             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 673             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 674
 675             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 676             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 677             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 678
 679             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 680
 681             /* Inner loop uses 194 flops */
 682         }
 683
 684         /* End of innermost loop */
 685
 686         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 687                                               f+i_coord_offset,fshift+i_shift_offset);
 688
 689         ggid                        = gid[iidx];
 690         /* Update potential energies */
 691         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 692         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 693
 694         /* Increment number of inner iterations */
 695         inneriter                  += j_index_end - j_index_start;
 696
 697         /* Outer loop uses 26 flops */
 698     }
 699
 700     /* Increment number of outer iterations */
 701     outeriter        += nri;
 702
 703     /* Update outer/inner flops */
 704
 705     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*194);
 706 }
 707 /*
 708  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
 709  * Electrostatics interaction: Ewald
 710  * VdW interaction:            CubicSplineTable
 711  * Geometry:                   Water4-Particle
 712  * Calculate force/pot:        Force
 713  */
 714 void
 715 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
 716                     (t_nblist * gmx_restrict                nlist,
 717                      rvec * gmx_restrict                    xx,
 718                      rvec * gmx_restrict                    ff,
 719                      t_forcerec * gmx_restrict              fr,
 720                      t_mdatoms * gmx_restrict               mdatoms,
 721                      nb_kernel_data_t * gmx_restrict        kernel_data,
 722                      t_nrnb * gmx_restrict                  nrnb)
 723 {
 724     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 725      * just 0 for non-waters.
 726      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 727      * jnr indices corresponding to data put in the four positions in the SIMD register.
 728      */
 729     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 730     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 731     int              jnrA,jnrB;
 732     int              j_coord_offsetA,j_coord_offsetB;
 733     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 734     real             rcutoff_scalar;
 735     real             *shiftvec,*fshift,*x,*f;
 736     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 737     int              vdwioffset0;
 738     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 739     int              vdwioffset1;
 740     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 741     int              vdwioffset2;
 742     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 743     int              vdwioffset3;
 744     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 745     int              vdwjidx0A,vdwjidx0B;
 746     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 747     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 748     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 749     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 750     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 751     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 752     real             *charge;
 753     int              nvdwtype;
 754     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 755     int              *vdwtype;
 756     real             *vdwparam;
 757     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 758     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 759     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 760     real             *vftab;
 761     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 762     real             *ewtab;
 763     _fjsp_v2r8       itab_tmp;
 764     _fjsp_v2r8       dummy_mask,cutoff_mask;
 765     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 766     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 767     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 768
 769     x                = xx[0];
 770     f                = ff[0];
 771
 772     nri              = nlist->nri;
 773     iinr             = nlist->iinr;
 774     jindex           = nlist->jindex;
 775     jjnr             = nlist->jjnr;
 776     shiftidx         = nlist->shift;
 777     gid              = nlist->gid;
 778     shiftvec         = fr->shift_vec[0];
 779     fshift           = fr->fshift[0];
 780     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 781     charge           = mdatoms->chargeA;
 782     nvdwtype         = fr->ntype;
 783     vdwparam         = fr->nbfp;
 784     vdwtype          = mdatoms->typeA;
 785
 786     vftab            = kernel_data->table_vdw->data;
 787     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 788
 789     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 790     ewtab            = fr->ic->tabq_coul_F;
 791     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 792     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 793
 794     /* Setup water-specific parameters */
 795     inr              = nlist->iinr[0];
 796     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 797     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 798     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 799     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 800
 801     /* Avoid stupid compiler warnings */
 802     jnrA = jnrB = 0;
 803     j_coord_offsetA = 0;
 804     j_coord_offsetB = 0;
 805
 806     outeriter        = 0;
 807     inneriter        = 0;
 808
 809     /* Start outer loop over neighborlists */
 810     for(iidx=0; iidx<nri; iidx++)
 811     {
 812         /* Load shift vector for this list */
 813         i_shift_offset   = DIM*shiftidx[iidx];
 814
 815         /* Load limits for loop over neighbors */
 816         j_index_start    = jindex[iidx];
 817         j_index_end      = jindex[iidx+1];
 818
 819         /* Get outer coordinate index */
 820         inr              = iinr[iidx];
 821         i_coord_offset   = DIM*inr;
 822
 823         /* Load i particle coords and add shift vector */
 824         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 825                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 826
 827         fix0             = _fjsp_setzero_v2r8();
 828         fiy0             = _fjsp_setzero_v2r8();
 829         fiz0             = _fjsp_setzero_v2r8();
 830         fix1             = _fjsp_setzero_v2r8();
 831         fiy1             = _fjsp_setzero_v2r8();
 832         fiz1             = _fjsp_setzero_v2r8();
 833         fix2             = _fjsp_setzero_v2r8();
 834         fiy2             = _fjsp_setzero_v2r8();
 835         fiz2             = _fjsp_setzero_v2r8();
 836         fix3             = _fjsp_setzero_v2r8();
 837         fiy3             = _fjsp_setzero_v2r8();
 838         fiz3             = _fjsp_setzero_v2r8();
 839
 840         /* Start inner kernel loop */
 841         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 842         {
 843
 844             /* Get j neighbor index, and coordinate index */
 845             jnrA             = jjnr[jidx];
 846             jnrB             = jjnr[jidx+1];
 847             j_coord_offsetA  = DIM*jnrA;
 848             j_coord_offsetB  = DIM*jnrB;
 849
 850             /* load j atom coordinates */
 851             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 852                                               &jx0,&jy0,&jz0);
 853
 854             /* Calculate displacement vector */
 855             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 856             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 857             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 858             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 859             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 860             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 861             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 862             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 863             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 864             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 865             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 866             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 867
 868             /* Calculate squared distance and things based on it */
 869             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 870             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 871             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 872             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 873
 874             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 875             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 876             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 877             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 878
 879             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 880             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 881             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 882
 883             /* Load parameters for j particles */
 884             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 885             vdwjidx0A        = 2*vdwtype[jnrA+0];
 886             vdwjidx0B        = 2*vdwtype[jnrB+0];
 887
 888             fjx0             = _fjsp_setzero_v2r8();
 889             fjy0             = _fjsp_setzero_v2r8();
 890             fjz0             = _fjsp_setzero_v2r8();
 891
 892             /**************************
 893              * CALCULATE INTERACTIONS *
 894              **************************/
 895
 896             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 897
 898             /* Compute parameters for interactions between i and j atoms */
 899             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 900                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 901
 902             /* Calculate table index by multiplying r with table scale and truncate to integer */
 903             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 904             itab_tmp         = _fjsp_dtox_v2r8(rt);
 905             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 906             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 907             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 908
 909             vfconv.i[0]     *= 8;
 910             vfconv.i[1]     *= 8;
 911
 912             /* CUBIC SPLINE TABLE DISPERSION */
 913             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 914             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 915             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 916             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 917             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 918             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 919             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 920             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 921             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 922
 923             /* CUBIC SPLINE TABLE REPULSION */
 924             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 925             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 926             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 927             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 928             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 929             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 930             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 931             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 932             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 933             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 934
 935             fscal            = fvdw;
 936
 937             /* Update vectorial force */
 938             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 939             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 940             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 941
 942             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 943             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 944             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 945
 946             /**************************
 947              * CALCULATE INTERACTIONS *
 948              **************************/
 949
 950             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 951
 952             /* Compute parameters for interactions between i and j atoms */
 953             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 954
 955             /* EWALD ELECTROSTATICS */
 956
 957             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 958             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 959             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 960             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 961             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 962
 963             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 964                                          &ewtabF,&ewtabFn);
 965             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 966             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 967
 968             fscal            = felec;
 969
 970             /* Update vectorial force */
 971             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 972             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 973             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 974
 975             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 976             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 977             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 978
 979             /**************************
 980              * CALCULATE INTERACTIONS *
 981              **************************/
 982
 983             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 984
 985             /* Compute parameters for interactions between i and j atoms */
 986             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 987
 988             /* EWALD ELECTROSTATICS */
 989
 990             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 991             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 992             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 993             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 994             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 995
 996             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 997                                          &ewtabF,&ewtabFn);
 998             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 999             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1000
1001             fscal            = felec;
1002
1003             /* Update vectorial force */
1004             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1005             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1006             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1007
1008             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1009             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1010             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1011
1012             /**************************
1013              * CALCULATE INTERACTIONS *
1014              **************************/
1015
1016             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1017
1018             /* Compute parameters for interactions between i and j atoms */
1019             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1020
1021             /* EWALD ELECTROSTATICS */
1022
1023             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1024             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1025             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1026             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1027             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1028
1029             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1030                                          &ewtabF,&ewtabFn);
1031             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1032             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1033
1034             fscal            = felec;
1035
1036             /* Update vectorial force */
1037             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1038             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1039             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1040
1041             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1042             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1043             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1044
1045             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1046
1047             /* Inner loop uses 171 flops */
1048         }
1049
1050         if(jidx<j_index_end)
1051         {
1052
1053             jnrA             = jjnr[jidx];
1054             j_coord_offsetA  = DIM*jnrA;
1055
1056             /* load j atom coordinates */
1057             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1058                                               &jx0,&jy0,&jz0);
1059
1060             /* Calculate displacement vector */
1061             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1062             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1063             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1064             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1065             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1066             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1067             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1068             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1069             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1070             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1071             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1072             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1073
1074             /* Calculate squared distance and things based on it */
1075             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1076             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1077             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1078             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1079
1080             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1081             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1082             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1083             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1084
1085             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1086             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1087             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1088
1089             /* Load parameters for j particles */
1090             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1091             vdwjidx0A        = 2*vdwtype[jnrA+0];
1092
1093             fjx0             = _fjsp_setzero_v2r8();
1094             fjy0             = _fjsp_setzero_v2r8();
1095             fjz0             = _fjsp_setzero_v2r8();
1096
1097             /**************************
1098              * CALCULATE INTERACTIONS *
1099              **************************/
1100
1101             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1102
1103             /* Compute parameters for interactions between i and j atoms */
1104             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1105
1106             /* Calculate table index by multiplying r with table scale and truncate to integer */
1107             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1108             itab_tmp         = _fjsp_dtox_v2r8(rt);
1109             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1110             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1111             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1112
1113             vfconv.i[0]     *= 8;
1114             vfconv.i[1]     *= 8;
1115
1116             /* CUBIC SPLINE TABLE DISPERSION */
1117             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1118             F                = _fjsp_setzero_v2r8();
1119             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1120             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1121             H                = _fjsp_setzero_v2r8();
1122             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1123             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1124             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1125             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1126
1127             /* CUBIC SPLINE TABLE REPULSION */
1128             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1129             F                = _fjsp_setzero_v2r8();
1130             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1131             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1132             H                = _fjsp_setzero_v2r8();
1133             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1134             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1135             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1136             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1137             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1138
1139             fscal            = fvdw;
1140
1141             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1142
1143             /* Update vectorial force */
1144             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1145             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1146             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1147
1148             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1149             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1150             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1151
1152             /**************************
1153              * CALCULATE INTERACTIONS *
1154              **************************/
1155
1156             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1157
1158             /* Compute parameters for interactions between i and j atoms */
1159             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1160
1161             /* EWALD ELECTROSTATICS */
1162
1163             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1164             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1165             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1166             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1167             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1168
1169             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1170             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1171             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1172
1173             fscal            = felec;
1174
1175             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1176
1177             /* Update vectorial force */
1178             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1179             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1180             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1181
1182             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1183             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1184             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1185
1186             /**************************
1187              * CALCULATE INTERACTIONS *
1188              **************************/
1189
1190             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1191
1192             /* Compute parameters for interactions between i and j atoms */
1193             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1194
1195             /* EWALD ELECTROSTATICS */
1196
1197             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1198             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1199             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1200             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1201             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1202
1203             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1204             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1205             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1206
1207             fscal            = felec;
1208
1209             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1210
1211             /* Update vectorial force */
1212             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1213             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1214             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1215
1216             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1217             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1218             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1219
1220             /**************************
1221              * CALCULATE INTERACTIONS *
1222              **************************/
1223
1224             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1225
1226             /* Compute parameters for interactions between i and j atoms */
1227             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1228
1229             /* EWALD ELECTROSTATICS */
1230
1231             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1232             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1233             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1234             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1235             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1236
1237             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1238             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1239             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1240
1241             fscal            = felec;
1242
1243             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1244
1245             /* Update vectorial force */
1246             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1247             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1248             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1249
1250             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1251             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1252             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1253
1254             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1255
1256             /* Inner loop uses 171 flops */
1257         }
1258
1259         /* End of innermost loop */
1260
1261         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1262                                               f+i_coord_offset,fshift+i_shift_offset);
1263
1264         /* Increment number of inner iterations */
1265         inneriter                  += j_index_end - j_index_start;
1266
1267         /* Outer loop uses 24 flops */
1268     }
1269
1270     /* Increment number of outer iterations */
1271     outeriter        += nri;
1272
1273     /* Update outer/inner flops */
1274
1275     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*171);
1276 }