src/gromacs/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) 2012,2013,2014, 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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  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 "gromacs/legacyheaders/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_unused * 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_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 488                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 489
 490             /* Calculate table index by multiplying r with table scale and truncate to integer */
 491             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 492             itab_tmp         = _fjsp_dtox_v2r8(rt);
 493             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 494             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 495             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 496
 497             vfconv.i[0]     *= 8;
 498             vfconv.i[1]     *= 8;
 499
 500             /* CUBIC SPLINE TABLE DISPERSION */
 501             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 502             F                = _fjsp_setzero_v2r8();
 503             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 504             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 505             H                = _fjsp_setzero_v2r8();
 506             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 507             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 508             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 509             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 510             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 511             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 512
 513             /* CUBIC SPLINE TABLE REPULSION */
 514             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 515             F                = _fjsp_setzero_v2r8();
 516             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 517             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 518             H                = _fjsp_setzero_v2r8();
 519             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 520             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 521             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 522             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 523             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 524             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 525             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 526             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 527
 528             /* Update potential sum for this i atom from the interaction with this j atom. */
 529             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 530             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 531
 532             fscal            = fvdw;
 533
 534             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 535
 536             /* Update vectorial force */
 537             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 538             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 539             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 540
 541             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 542             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 543             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 544
 545             /**************************
 546              * CALCULATE INTERACTIONS *
 547              **************************/
 548
 549             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 550
 551             /* Compute parameters for interactions between i and j atoms */
 552             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 553
 554             /* EWALD ELECTROSTATICS */
 555
 556             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 557             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 558             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 559             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 560             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 561
 562             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 563             ewtabD           = _fjsp_setzero_v2r8();
 564             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 565             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 566             ewtabFn          = _fjsp_setzero_v2r8();
 567             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 568             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 569             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 570             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 571             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 572
 573             /* Update potential sum for this i atom from the interaction with this j atom. */
 574             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 575             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 576
 577             fscal            = felec;
 578
 579             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 580
 581             /* Update vectorial force */
 582             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 583             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 584             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 585
 586             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 587             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 588             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 589
 590             /**************************
 591              * CALCULATE INTERACTIONS *
 592              **************************/
 593
 594             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 595
 596             /* Compute parameters for interactions between i and j atoms */
 597             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 598
 599             /* EWALD ELECTROSTATICS */
 600
 601             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 602             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 603             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 604             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 605             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 606
 607             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 608             ewtabD           = _fjsp_setzero_v2r8();
 609             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 610             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 611             ewtabFn          = _fjsp_setzero_v2r8();
 612             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 613             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 614             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 615             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 616             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 617
 618             /* Update potential sum for this i atom from the interaction with this j atom. */
 619             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 620             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 621
 622             fscal            = felec;
 623
 624             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 625
 626             /* Update vectorial force */
 627             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 628             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 629             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 630
 631             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 632             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 633             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 634
 635             /**************************
 636              * CALCULATE INTERACTIONS *
 637              **************************/
 638
 639             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
 640
 641             /* Compute parameters for interactions between i and j atoms */
 642             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 643
 644             /* EWALD ELECTROSTATICS */
 645
 646             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 647             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
 648             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 649             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 650             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 651
 652             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 653             ewtabD           = _fjsp_setzero_v2r8();
 654             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 655             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 656             ewtabFn          = _fjsp_setzero_v2r8();
 657             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 658             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 659             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 660             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
 661             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
 662
 663             /* Update potential sum for this i atom from the interaction with this j atom. */
 664             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 665             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 666
 667             fscal            = felec;
 668
 669             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 670
 671             /* Update vectorial force */
 672             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 673             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 674             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 675
 676             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 677             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 678             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 679
 680             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 681
 682             /* Inner loop uses 194 flops */
 683         }
 684
 685         /* End of innermost loop */
 686
 687         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 688                                               f+i_coord_offset,fshift+i_shift_offset);
 689
 690         ggid                        = gid[iidx];
 691         /* Update potential energies */
 692         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 693         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 694
 695         /* Increment number of inner iterations */
 696         inneriter                  += j_index_end - j_index_start;
 697
 698         /* Outer loop uses 26 flops */
 699     }
 700
 701     /* Increment number of outer iterations */
 702     outeriter        += nri;
 703
 704     /* Update outer/inner flops */
 705
 706     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*194);
 707 }
 708 /*
 709  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
 710  * Electrostatics interaction: Ewald
 711  * VdW interaction:            CubicSplineTable
 712  * Geometry:                   Water4-Particle
 713  * Calculate force/pot:        Force
 714  */
 715 void
 716 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sparc64_hpc_ace_double
 717                     (t_nblist                    * gmx_restrict       nlist,
 718                      rvec                        * gmx_restrict          xx,
 719                      rvec                        * gmx_restrict          ff,
 720                      t_forcerec                  * gmx_restrict          fr,
 721                      t_mdatoms                   * gmx_restrict     mdatoms,
 722                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 723                      t_nrnb                      * gmx_restrict        nrnb)
 724 {
 725     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 726      * just 0 for non-waters.
 727      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 728      * jnr indices corresponding to data put in the four positions in the SIMD register.
 729      */
 730     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 731     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 732     int              jnrA,jnrB;
 733     int              j_coord_offsetA,j_coord_offsetB;
 734     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 735     real             rcutoff_scalar;
 736     real             *shiftvec,*fshift,*x,*f;
 737     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 738     int              vdwioffset0;
 739     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 740     int              vdwioffset1;
 741     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 742     int              vdwioffset2;
 743     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 744     int              vdwioffset3;
 745     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 746     int              vdwjidx0A,vdwjidx0B;
 747     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 748     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 749     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 750     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 751     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 752     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 753     real             *charge;
 754     int              nvdwtype;
 755     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 756     int              *vdwtype;
 757     real             *vdwparam;
 758     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 759     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 760     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 761     real             *vftab;
 762     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 763     real             *ewtab;
 764     _fjsp_v2r8       itab_tmp;
 765     _fjsp_v2r8       dummy_mask,cutoff_mask;
 766     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 767     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 768     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 769
 770     x                = xx[0];
 771     f                = ff[0];
 772
 773     nri              = nlist->nri;
 774     iinr             = nlist->iinr;
 775     jindex           = nlist->jindex;
 776     jjnr             = nlist->jjnr;
 777     shiftidx         = nlist->shift;
 778     gid              = nlist->gid;
 779     shiftvec         = fr->shift_vec[0];
 780     fshift           = fr->fshift[0];
 781     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 782     charge           = mdatoms->chargeA;
 783     nvdwtype         = fr->ntype;
 784     vdwparam         = fr->nbfp;
 785     vdwtype          = mdatoms->typeA;
 786
 787     vftab            = kernel_data->table_vdw->data;
 788     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 789
 790     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 791     ewtab            = fr->ic->tabq_coul_F;
 792     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 793     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 794
 795     /* Setup water-specific parameters */
 796     inr              = nlist->iinr[0];
 797     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 798     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 799     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 800     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 801
 802     /* Avoid stupid compiler warnings */
 803     jnrA = jnrB = 0;
 804     j_coord_offsetA = 0;
 805     j_coord_offsetB = 0;
 806
 807     outeriter        = 0;
 808     inneriter        = 0;
 809
 810     /* Start outer loop over neighborlists */
 811     for(iidx=0; iidx<nri; iidx++)
 812     {
 813         /* Load shift vector for this list */
 814         i_shift_offset   = DIM*shiftidx[iidx];
 815
 816         /* Load limits for loop over neighbors */
 817         j_index_start    = jindex[iidx];
 818         j_index_end      = jindex[iidx+1];
 819
 820         /* Get outer coordinate index */
 821         inr              = iinr[iidx];
 822         i_coord_offset   = DIM*inr;
 823
 824         /* Load i particle coords and add shift vector */
 825         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 826                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 827
 828         fix0             = _fjsp_setzero_v2r8();
 829         fiy0             = _fjsp_setzero_v2r8();
 830         fiz0             = _fjsp_setzero_v2r8();
 831         fix1             = _fjsp_setzero_v2r8();
 832         fiy1             = _fjsp_setzero_v2r8();
 833         fiz1             = _fjsp_setzero_v2r8();
 834         fix2             = _fjsp_setzero_v2r8();
 835         fiy2             = _fjsp_setzero_v2r8();
 836         fiz2             = _fjsp_setzero_v2r8();
 837         fix3             = _fjsp_setzero_v2r8();
 838         fiy3             = _fjsp_setzero_v2r8();
 839         fiz3             = _fjsp_setzero_v2r8();
 840
 841         /* Start inner kernel loop */
 842         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 843         {
 844
 845             /* Get j neighbor index, and coordinate index */
 846             jnrA             = jjnr[jidx];
 847             jnrB             = jjnr[jidx+1];
 848             j_coord_offsetA  = DIM*jnrA;
 849             j_coord_offsetB  = DIM*jnrB;
 850
 851             /* load j atom coordinates */
 852             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 853                                               &jx0,&jy0,&jz0);
 854
 855             /* Calculate displacement vector */
 856             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 857             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 858             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 859             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 860             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 861             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 862             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 863             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 864             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 865             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 866             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 867             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 868
 869             /* Calculate squared distance and things based on it */
 870             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 871             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 872             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 873             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 874
 875             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 876             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 877             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 878             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 879
 880             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 881             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 882             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 883
 884             /* Load parameters for j particles */
 885             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 886             vdwjidx0A        = 2*vdwtype[jnrA+0];
 887             vdwjidx0B        = 2*vdwtype[jnrB+0];
 888
 889             fjx0             = _fjsp_setzero_v2r8();
 890             fjy0             = _fjsp_setzero_v2r8();
 891             fjz0             = _fjsp_setzero_v2r8();
 892
 893             /**************************
 894              * CALCULATE INTERACTIONS *
 895              **************************/
 896
 897             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 898
 899             /* Compute parameters for interactions between i and j atoms */
 900             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 901                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 902
 903             /* Calculate table index by multiplying r with table scale and truncate to integer */
 904             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 905             itab_tmp         = _fjsp_dtox_v2r8(rt);
 906             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 907             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 908             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 909
 910             vfconv.i[0]     *= 8;
 911             vfconv.i[1]     *= 8;
 912
 913             /* CUBIC SPLINE TABLE DISPERSION */
 914             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 915             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 916             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 917             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 918             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 919             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 920             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 921             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 922             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 923
 924             /* CUBIC SPLINE TABLE REPULSION */
 925             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 926             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 927             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 928             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 929             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 930             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 931             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 932             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 933             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 934             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 935
 936             fscal            = fvdw;
 937
 938             /* Update vectorial force */
 939             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 940             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 941             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 942
 943             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 944             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 945             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 946
 947             /**************************
 948              * CALCULATE INTERACTIONS *
 949              **************************/
 950
 951             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 952
 953             /* Compute parameters for interactions between i and j atoms */
 954             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 955
 956             /* EWALD ELECTROSTATICS */
 957
 958             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 959             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 960             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 961             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 962             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 963
 964             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 965                                          &ewtabF,&ewtabFn);
 966             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 967             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 968
 969             fscal            = felec;
 970
 971             /* Update vectorial force */
 972             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 973             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 974             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 975
 976             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 977             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 978             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 979
 980             /**************************
 981              * CALCULATE INTERACTIONS *
 982              **************************/
 983
 984             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 985
 986             /* Compute parameters for interactions between i and j atoms */
 987             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 988
 989             /* EWALD ELECTROSTATICS */
 990
 991             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 992             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 993             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 994             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 995             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 996
 997             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 998                                          &ewtabF,&ewtabFn);
 999             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1000             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1001
1002             fscal            = felec;
1003
1004             /* Update vectorial force */
1005             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1006             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1007             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1008
1009             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1010             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1011             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1012
1013             /**************************
1014              * CALCULATE INTERACTIONS *
1015              **************************/
1016
1017             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1018
1019             /* Compute parameters for interactions between i and j atoms */
1020             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1021
1022             /* EWALD ELECTROSTATICS */
1023
1024             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1025             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1026             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1027             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1028             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1029
1030             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1031                                          &ewtabF,&ewtabFn);
1032             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1033             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1034
1035             fscal            = felec;
1036
1037             /* Update vectorial force */
1038             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1039             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1040             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1041
1042             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1043             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1044             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1045
1046             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1047
1048             /* Inner loop uses 171 flops */
1049         }
1050
1051         if(jidx<j_index_end)
1052         {
1053
1054             jnrA             = jjnr[jidx];
1055             j_coord_offsetA  = DIM*jnrA;
1056
1057             /* load j atom coordinates */
1058             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1059                                               &jx0,&jy0,&jz0);
1060
1061             /* Calculate displacement vector */
1062             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1063             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1064             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1065             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1066             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1067             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1068             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1069             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1070             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1071             dx30             = _fjsp_sub_v2r8(ix3,jx0);
1072             dy30             = _fjsp_sub_v2r8(iy3,jy0);
1073             dz30             = _fjsp_sub_v2r8(iz3,jz0);
1074
1075             /* Calculate squared distance and things based on it */
1076             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1077             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1078             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1079             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
1080
1081             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1082             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1083             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1084             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
1085
1086             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1087             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1088             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
1089
1090             /* Load parameters for j particles */
1091             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
1092             vdwjidx0A        = 2*vdwtype[jnrA+0];
1093
1094             fjx0             = _fjsp_setzero_v2r8();
1095             fjy0             = _fjsp_setzero_v2r8();
1096             fjz0             = _fjsp_setzero_v2r8();
1097
1098             /**************************
1099              * CALCULATE INTERACTIONS *
1100              **************************/
1101
1102             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1103
1104             /* Compute parameters for interactions between i and j atoms */
1105             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
1106                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1107
1108             /* Calculate table index by multiplying r with table scale and truncate to integer */
1109             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1110             itab_tmp         = _fjsp_dtox_v2r8(rt);
1111             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1112             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1113             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1114
1115             vfconv.i[0]     *= 8;
1116             vfconv.i[1]     *= 8;
1117
1118             /* CUBIC SPLINE TABLE DISPERSION */
1119             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1120             F                = _fjsp_setzero_v2r8();
1121             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1122             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1123             H                = _fjsp_setzero_v2r8();
1124             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1125             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1126             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1127             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1128
1129             /* CUBIC SPLINE TABLE REPULSION */
1130             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1131             F                = _fjsp_setzero_v2r8();
1132             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1133             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1134             H                = _fjsp_setzero_v2r8();
1135             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1136             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1137             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1138             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1139             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1140
1141             fscal            = fvdw;
1142
1143             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1144
1145             /* Update vectorial force */
1146             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1147             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1148             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1149
1150             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1151             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1152             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1153
1154             /**************************
1155              * CALCULATE INTERACTIONS *
1156              **************************/
1157
1158             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1159
1160             /* Compute parameters for interactions between i and j atoms */
1161             qq10             = _fjsp_mul_v2r8(iq1,jq0);
1162
1163             /* EWALD ELECTROSTATICS */
1164
1165             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1166             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1167             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1168             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1169             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1170
1171             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1172             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1173             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1174
1175             fscal            = felec;
1176
1177             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1178
1179             /* Update vectorial force */
1180             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1181             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1182             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1183
1184             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1185             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1186             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1187
1188             /**************************
1189              * CALCULATE INTERACTIONS *
1190              **************************/
1191
1192             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1193
1194             /* Compute parameters for interactions between i and j atoms */
1195             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1196
1197             /* EWALD ELECTROSTATICS */
1198
1199             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1200             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1201             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1202             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1203             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1204
1205             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1206             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1207             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1208
1209             fscal            = felec;
1210
1211             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1212
1213             /* Update vectorial force */
1214             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1215             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1216             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1217
1218             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1219             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1220             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1221
1222             /**************************
1223              * CALCULATE INTERACTIONS *
1224              **************************/
1225
1226             r30              = _fjsp_mul_v2r8(rsq30,rinv30);
1227
1228             /* Compute parameters for interactions between i and j atoms */
1229             qq30             = _fjsp_mul_v2r8(iq3,jq0);
1230
1231             /* EWALD ELECTROSTATICS */
1232
1233             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1234             ewrt             = _fjsp_mul_v2r8(r30,ewtabscale);
1235             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1236             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1237             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1238
1239             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1240             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1241             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1242
1243             fscal            = felec;
1244
1245             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1246
1247             /* Update vectorial force */
1248             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
1249             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1250             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1251
1252             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1253             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1254             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1255
1256             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1257
1258             /* Inner loop uses 171 flops */
1259         }
1260
1261         /* End of innermost loop */
1262
1263         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1264                                               f+i_coord_offset,fshift+i_shift_offset);
1265
1266         /* Increment number of inner iterations */
1267         inneriter                  += j_index_end - j_index_start;
1268
1269         /* Outer loop uses 24 flops */
1270     }
1271
1272     /* Increment number of outer iterations */
1273     outeriter        += nri;
1274
1275     /* Update outer/inner flops */
1276
1277     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*171);
1278 }