src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRF_VdwCSTab_GeomW3P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  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_ElecRF_VdwCSTab_GeomW3P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: ReactionField
  54  * VdW interaction:            CubicSplineTable
  55  * Geometry:                   Water3-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_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              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  91     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  92     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  93     real             *charge;
  94     int              nvdwtype;
  95     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  96     int              *vdwtype;
  97     real             *vdwparam;
  98     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  99     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 100     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 101     real             *vftab;
 102     _fjsp_v2r8       itab_tmp;
 103     _fjsp_v2r8       dummy_mask,cutoff_mask;
 104     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 105     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 106     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 107
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 122     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 123     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     vftab            = kernel_data->table_vdw->data;
 129     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 134     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 135     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 136     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 137
 138     /* Avoid stupid compiler warnings */
 139     jnrA = jnrB = 0;
 140     j_coord_offsetA = 0;
 141     j_coord_offsetB = 0;
 142
 143     outeriter        = 0;
 144     inneriter        = 0;
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151
 152         /* Load limits for loop over neighbors */
 153         j_index_start    = jindex[iidx];
 154         j_index_end      = jindex[iidx+1];
 155
 156         /* Get outer coordinate index */
 157         inr              = iinr[iidx];
 158         i_coord_offset   = DIM*inr;
 159
 160         /* Load i particle coords and add shift vector */
 161         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 162                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 163
 164         fix0             = _fjsp_setzero_v2r8();
 165         fiy0             = _fjsp_setzero_v2r8();
 166         fiz0             = _fjsp_setzero_v2r8();
 167         fix1             = _fjsp_setzero_v2r8();
 168         fiy1             = _fjsp_setzero_v2r8();
 169         fiz1             = _fjsp_setzero_v2r8();
 170         fix2             = _fjsp_setzero_v2r8();
 171         fiy2             = _fjsp_setzero_v2r8();
 172         fiz2             = _fjsp_setzero_v2r8();
 173
 174         /* Reset potential sums */
 175         velecsum         = _fjsp_setzero_v2r8();
 176         vvdwsum          = _fjsp_setzero_v2r8();
 177
 178         /* Start inner kernel loop */
 179         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 180         {
 181
 182             /* Get j neighbor index, and coordinate index */
 183             jnrA             = jjnr[jidx];
 184             jnrB             = jjnr[jidx+1];
 185             j_coord_offsetA  = DIM*jnrA;
 186             j_coord_offsetB  = DIM*jnrB;
 187
 188             /* load j atom coordinates */
 189             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 190                                               &jx0,&jy0,&jz0);
 191
 192             /* Calculate displacement vector */
 193             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 194             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 195             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 196             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 197             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 198             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 199             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 200             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 201             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 202
 203             /* Calculate squared distance and things based on it */
 204             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 205             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 206             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 207
 208             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 209             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 210             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 211
 212             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 213             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 214             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 215
 216             /* Load parameters for j particles */
 217             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 218             vdwjidx0A        = 2*vdwtype[jnrA+0];
 219             vdwjidx0B        = 2*vdwtype[jnrB+0];
 220
 221             fjx0             = _fjsp_setzero_v2r8();
 222             fjy0             = _fjsp_setzero_v2r8();
 223             fjz0             = _fjsp_setzero_v2r8();
 224
 225             /**************************
 226              * CALCULATE INTERACTIONS *
 227              **************************/
 228
 229             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 230
 231             /* Compute parameters for interactions between i and j atoms */
 232             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 233             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 234                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 235
 236             /* Calculate table index by multiplying r with table scale and truncate to integer */
 237             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 238             itab_tmp         = _fjsp_dtox_v2r8(rt);
 239             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 240             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 241             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 242
 243             vfconv.i[0]     *= 8;
 244             vfconv.i[1]     *= 8;
 245
 246             /* REACTION-FIELD ELECTROSTATICS */
 247             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 248             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 249
 250             /* CUBIC SPLINE TABLE DISPERSION */
 251             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 252             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 253             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 254             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 255             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 256             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 257             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 258             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 259             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 260             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 261             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 262
 263             /* CUBIC SPLINE TABLE REPULSION */
 264             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 265             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 266             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 267             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 268             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 269             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 270             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 271             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 272             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 273             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 274             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 275             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 276             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 277
 278             /* Update potential sum for this i atom from the interaction with this j atom. */
 279             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 280             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 281
 282             fscal            = _fjsp_add_v2r8(felec,fvdw);
 283
 284             /* Update vectorial force */
 285             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 286             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 287             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 288
 289             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 290             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 291             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             /* Compute parameters for interactions between i and j atoms */
 298             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 299
 300             /* REACTION-FIELD ELECTROSTATICS */
 301             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 302             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 303
 304             /* Update potential sum for this i atom from the interaction with this j atom. */
 305             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 306
 307             fscal            = felec;
 308
 309             /* Update vectorial force */
 310             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 311             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 312             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 313
 314             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 315             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 316             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 317
 318             /**************************
 319              * CALCULATE INTERACTIONS *
 320              **************************/
 321
 322             /* Compute parameters for interactions between i and j atoms */
 323             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 324
 325             /* REACTION-FIELD ELECTROSTATICS */
 326             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 327             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 328
 329             /* Update potential sum for this i atom from the interaction with this j atom. */
 330             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 331
 332             fscal            = felec;
 333
 334             /* Update vectorial force */
 335             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 336             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 337             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 338
 339             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 340             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 341             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 342
 343             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 344
 345             /* Inner loop uses 143 flops */
 346         }
 347
 348         if(jidx<j_index_end)
 349         {
 350
 351             jnrA             = jjnr[jidx];
 352             j_coord_offsetA  = DIM*jnrA;
 353
 354             /* load j atom coordinates */
 355             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 356                                               &jx0,&jy0,&jz0);
 357
 358             /* Calculate displacement vector */
 359             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 360             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 361             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 362             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 363             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 364             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 365             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 366             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 367             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 368
 369             /* Calculate squared distance and things based on it */
 370             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 371             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 372             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 373
 374             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 375             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 376             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 377
 378             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 379             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 380             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 381
 382             /* Load parameters for j particles */
 383             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 384             vdwjidx0A        = 2*vdwtype[jnrA+0];
 385
 386             fjx0             = _fjsp_setzero_v2r8();
 387             fjy0             = _fjsp_setzero_v2r8();
 388             fjz0             = _fjsp_setzero_v2r8();
 389
 390             /**************************
 391              * CALCULATE INTERACTIONS *
 392              **************************/
 393
 394             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 395
 396             /* Compute parameters for interactions between i and j atoms */
 397             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 398             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 399                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 400
 401             /* Calculate table index by multiplying r with table scale and truncate to integer */
 402             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 403             itab_tmp         = _fjsp_dtox_v2r8(rt);
 404             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 405             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 406             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 407
 408             vfconv.i[0]     *= 8;
 409             vfconv.i[1]     *= 8;
 410
 411             /* REACTION-FIELD ELECTROSTATICS */
 412             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 413             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 414
 415             /* CUBIC SPLINE TABLE DISPERSION */
 416             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 417             F                = _fjsp_setzero_v2r8();
 418             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 419             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 420             H                = _fjsp_setzero_v2r8();
 421             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 422             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 423             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 424             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 425             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 426             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 427
 428             /* CUBIC SPLINE TABLE REPULSION */
 429             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 430             F                = _fjsp_setzero_v2r8();
 431             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 432             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 433             H                = _fjsp_setzero_v2r8();
 434             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 435             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 436             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 437             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 438             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 439             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 440             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 441             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 442
 443             /* Update potential sum for this i atom from the interaction with this j atom. */
 444             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 445             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 446             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 447             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 448
 449             fscal            = _fjsp_add_v2r8(felec,fvdw);
 450
 451             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 452
 453             /* Update vectorial force */
 454             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 455             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 456             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 457
 458             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 459             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 460             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 461
 462             /**************************
 463              * CALCULATE INTERACTIONS *
 464              **************************/
 465
 466             /* Compute parameters for interactions between i and j atoms */
 467             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 468
 469             /* REACTION-FIELD ELECTROSTATICS */
 470             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 471             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 472
 473             /* Update potential sum for this i atom from the interaction with this j atom. */
 474             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 475             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 476
 477             fscal            = felec;
 478
 479             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 480
 481             /* Update vectorial force */
 482             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 483             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 484             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 485
 486             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 487             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 488             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             /* Compute parameters for interactions between i and j atoms */
 495             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 496
 497             /* REACTION-FIELD ELECTROSTATICS */
 498             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 499             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 500
 501             /* Update potential sum for this i atom from the interaction with this j atom. */
 502             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 503             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 504
 505             fscal            = felec;
 506
 507             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 508
 509             /* Update vectorial force */
 510             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 511             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 512             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 513
 514             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 515             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 516             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 517
 518             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 519
 520             /* Inner loop uses 143 flops */
 521         }
 522
 523         /* End of innermost loop */
 524
 525         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 526                                               f+i_coord_offset,fshift+i_shift_offset);
 527
 528         ggid                        = gid[iidx];
 529         /* Update potential energies */
 530         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 531         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 532
 533         /* Increment number of inner iterations */
 534         inneriter                  += j_index_end - j_index_start;
 535
 536         /* Outer loop uses 20 flops */
 537     }
 538
 539     /* Increment number of outer iterations */
 540     outeriter        += nri;
 541
 542     /* Update outer/inner flops */
 543
 544     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*143);
 545 }
 546 /*
 547  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
 548  * Electrostatics interaction: ReactionField
 549  * VdW interaction:            CubicSplineTable
 550  * Geometry:                   Water3-Particle
 551  * Calculate force/pot:        Force
 552  */
 553 void
 554 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
 555                     (t_nblist                    * gmx_restrict       nlist,
 556                      rvec                        * gmx_restrict          xx,
 557                      rvec                        * gmx_restrict          ff,
 558                      t_forcerec                  * gmx_restrict          fr,
 559                      t_mdatoms                   * gmx_restrict     mdatoms,
 560                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 561                      t_nrnb                      * gmx_restrict        nrnb)
 562 {
 563     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 564      * just 0 for non-waters.
 565      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 566      * jnr indices corresponding to data put in the four positions in the SIMD register.
 567      */
 568     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 569     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 570     int              jnrA,jnrB;
 571     int              j_coord_offsetA,j_coord_offsetB;
 572     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 573     real             rcutoff_scalar;
 574     real             *shiftvec,*fshift,*x,*f;
 575     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 576     int              vdwioffset0;
 577     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 578     int              vdwioffset1;
 579     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 580     int              vdwioffset2;
 581     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 582     int              vdwjidx0A,vdwjidx0B;
 583     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 584     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 585     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 586     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 587     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 588     real             *charge;
 589     int              nvdwtype;
 590     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 591     int              *vdwtype;
 592     real             *vdwparam;
 593     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 594     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 595     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 596     real             *vftab;
 597     _fjsp_v2r8       itab_tmp;
 598     _fjsp_v2r8       dummy_mask,cutoff_mask;
 599     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 600     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 601     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 602
 603     x                = xx[0];
 604     f                = ff[0];
 605
 606     nri              = nlist->nri;
 607     iinr             = nlist->iinr;
 608     jindex           = nlist->jindex;
 609     jjnr             = nlist->jjnr;
 610     shiftidx         = nlist->shift;
 611     gid              = nlist->gid;
 612     shiftvec         = fr->shift_vec[0];
 613     fshift           = fr->fshift[0];
 614     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 615     charge           = mdatoms->chargeA;
 616     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 617     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 618     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 619     nvdwtype         = fr->ntype;
 620     vdwparam         = fr->nbfp;
 621     vdwtype          = mdatoms->typeA;
 622
 623     vftab            = kernel_data->table_vdw->data;
 624     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 625
 626     /* Setup water-specific parameters */
 627     inr              = nlist->iinr[0];
 628     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 629     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 630     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 631     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 632
 633     /* Avoid stupid compiler warnings */
 634     jnrA = jnrB = 0;
 635     j_coord_offsetA = 0;
 636     j_coord_offsetB = 0;
 637
 638     outeriter        = 0;
 639     inneriter        = 0;
 640
 641     /* Start outer loop over neighborlists */
 642     for(iidx=0; iidx<nri; iidx++)
 643     {
 644         /* Load shift vector for this list */
 645         i_shift_offset   = DIM*shiftidx[iidx];
 646
 647         /* Load limits for loop over neighbors */
 648         j_index_start    = jindex[iidx];
 649         j_index_end      = jindex[iidx+1];
 650
 651         /* Get outer coordinate index */
 652         inr              = iinr[iidx];
 653         i_coord_offset   = DIM*inr;
 654
 655         /* Load i particle coords and add shift vector */
 656         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 657                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 658
 659         fix0             = _fjsp_setzero_v2r8();
 660         fiy0             = _fjsp_setzero_v2r8();
 661         fiz0             = _fjsp_setzero_v2r8();
 662         fix1             = _fjsp_setzero_v2r8();
 663         fiy1             = _fjsp_setzero_v2r8();
 664         fiz1             = _fjsp_setzero_v2r8();
 665         fix2             = _fjsp_setzero_v2r8();
 666         fiy2             = _fjsp_setzero_v2r8();
 667         fiz2             = _fjsp_setzero_v2r8();
 668
 669         /* Start inner kernel loop */
 670         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 671         {
 672
 673             /* Get j neighbor index, and coordinate index */
 674             jnrA             = jjnr[jidx];
 675             jnrB             = jjnr[jidx+1];
 676             j_coord_offsetA  = DIM*jnrA;
 677             j_coord_offsetB  = DIM*jnrB;
 678
 679             /* load j atom coordinates */
 680             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 681                                               &jx0,&jy0,&jz0);
 682
 683             /* Calculate displacement vector */
 684             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 685             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 686             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 687             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 688             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 689             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 690             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 691             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 692             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 693
 694             /* Calculate squared distance and things based on it */
 695             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 696             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 697             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 698
 699             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 700             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 701             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 702
 703             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 704             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 705             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 706
 707             /* Load parameters for j particles */
 708             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 709             vdwjidx0A        = 2*vdwtype[jnrA+0];
 710             vdwjidx0B        = 2*vdwtype[jnrB+0];
 711
 712             fjx0             = _fjsp_setzero_v2r8();
 713             fjy0             = _fjsp_setzero_v2r8();
 714             fjz0             = _fjsp_setzero_v2r8();
 715
 716             /**************************
 717              * CALCULATE INTERACTIONS *
 718              **************************/
 719
 720             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 721
 722             /* Compute parameters for interactions between i and j atoms */
 723             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 724             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 725                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 726
 727             /* Calculate table index by multiplying r with table scale and truncate to integer */
 728             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 729             itab_tmp         = _fjsp_dtox_v2r8(rt);
 730             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 731             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 732             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 733
 734             vfconv.i[0]     *= 8;
 735             vfconv.i[1]     *= 8;
 736
 737             /* REACTION-FIELD ELECTROSTATICS */
 738             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 739
 740             /* CUBIC SPLINE TABLE DISPERSION */
 741             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 742             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 743             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 744             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 745             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 746             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 747             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 748             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 749             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 750
 751             /* CUBIC SPLINE TABLE REPULSION */
 752             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 753             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 754             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 755             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 756             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 757             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 758             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 759             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 760             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 761             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 762
 763             fscal            = _fjsp_add_v2r8(felec,fvdw);
 764
 765             /* Update vectorial force */
 766             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 767             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 768             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 769
 770             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 771             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 772             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 773
 774             /**************************
 775              * CALCULATE INTERACTIONS *
 776              **************************/
 777
 778             /* Compute parameters for interactions between i and j atoms */
 779             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 780
 781             /* REACTION-FIELD ELECTROSTATICS */
 782             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 783
 784             fscal            = felec;
 785
 786             /* Update vectorial force */
 787             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 788             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 789             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 790
 791             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 792             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 793             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 794
 795             /**************************
 796              * CALCULATE INTERACTIONS *
 797              **************************/
 798
 799             /* Compute parameters for interactions between i and j atoms */
 800             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 801
 802             /* REACTION-FIELD ELECTROSTATICS */
 803             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 804
 805             fscal            = felec;
 806
 807             /* Update vectorial force */
 808             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 809             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 810             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 811
 812             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 813             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 814             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 815
 816             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 817
 818             /* Inner loop uses 120 flops */
 819         }
 820
 821         if(jidx<j_index_end)
 822         {
 823
 824             jnrA             = jjnr[jidx];
 825             j_coord_offsetA  = DIM*jnrA;
 826
 827             /* load j atom coordinates */
 828             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 829                                               &jx0,&jy0,&jz0);
 830
 831             /* Calculate displacement vector */
 832             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 833             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 834             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 835             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 836             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 837             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 838             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 839             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 840             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 841
 842             /* Calculate squared distance and things based on it */
 843             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 844             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 845             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 846
 847             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 848             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 849             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 850
 851             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 852             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 853             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 854
 855             /* Load parameters for j particles */
 856             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 857             vdwjidx0A        = 2*vdwtype[jnrA+0];
 858
 859             fjx0             = _fjsp_setzero_v2r8();
 860             fjy0             = _fjsp_setzero_v2r8();
 861             fjz0             = _fjsp_setzero_v2r8();
 862
 863             /**************************
 864              * CALCULATE INTERACTIONS *
 865              **************************/
 866
 867             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 868
 869             /* Compute parameters for interactions between i and j atoms */
 870             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 871             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 872                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 873
 874             /* Calculate table index by multiplying r with table scale and truncate to integer */
 875             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 876             itab_tmp         = _fjsp_dtox_v2r8(rt);
 877             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 878             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 879             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 880
 881             vfconv.i[0]     *= 8;
 882             vfconv.i[1]     *= 8;
 883
 884             /* REACTION-FIELD ELECTROSTATICS */
 885             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 886
 887             /* CUBIC SPLINE TABLE DISPERSION */
 888             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 889             F                = _fjsp_setzero_v2r8();
 890             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 891             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 892             H                = _fjsp_setzero_v2r8();
 893             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 894             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 895             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 896             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 897
 898             /* CUBIC SPLINE TABLE REPULSION */
 899             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 900             F                = _fjsp_setzero_v2r8();
 901             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 902             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 903             H                = _fjsp_setzero_v2r8();
 904             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 905             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 906             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 907             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 908             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 909
 910             fscal            = _fjsp_add_v2r8(felec,fvdw);
 911
 912             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 913
 914             /* Update vectorial force */
 915             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 916             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 917             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 918
 919             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 920             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 921             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 922
 923             /**************************
 924              * CALCULATE INTERACTIONS *
 925              **************************/
 926
 927             /* Compute parameters for interactions between i and j atoms */
 928             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 929
 930             /* REACTION-FIELD ELECTROSTATICS */
 931             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 932
 933             fscal            = felec;
 934
 935             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 936
 937             /* Update vectorial force */
 938             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 939             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 940             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 941
 942             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 943             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 944             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 945
 946             /**************************
 947              * CALCULATE INTERACTIONS *
 948              **************************/
 949
 950             /* Compute parameters for interactions between i and j atoms */
 951             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 952
 953             /* REACTION-FIELD ELECTROSTATICS */
 954             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 955
 956             fscal            = felec;
 957
 958             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 959
 960             /* Update vectorial force */
 961             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 962             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 963             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 964
 965             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 966             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 967             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 968
 969             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 970
 971             /* Inner loop uses 120 flops */
 972         }
 973
 974         /* End of innermost loop */
 975
 976         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 977                                               f+i_coord_offset,fshift+i_shift_offset);
 978
 979         /* Increment number of inner iterations */
 980         inneriter                  += j_index_end - j_index_start;
 981
 982         /* Outer loop uses 18 flops */
 983     }
 984
 985     /* Increment number of outer iterations */
 986     outeriter        += nri;
 987
 988     /* Update outer/inner flops */
 989
 990     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*120);
 991 }