src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRF_VdwLJ_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,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: ReactionField
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water4-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecRF_VdwLJ_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       itab_tmp;
 104     _fjsp_v2r8       dummy_mask,cutoff_mask;
 105     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 106     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 107     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 108
 109     x                = xx[0];
 110     f                = ff[0];
 111
 112     nri              = nlist->nri;
 113     iinr             = nlist->iinr;
 114     jindex           = nlist->jindex;
 115     jjnr             = nlist->jjnr;
 116     shiftidx         = nlist->shift;
 117     gid              = nlist->gid;
 118     shiftvec         = fr->shift_vec[0];
 119     fshift           = fr->fshift[0];
 120     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 121     charge           = mdatoms->chargeA;
 122     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 123     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 124     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 125     nvdwtype         = fr->ntype;
 126     vdwparam         = fr->nbfp;
 127     vdwtype          = mdatoms->typeA;
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[0];
 131     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 132     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 133     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 134     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 135
 136     /* Avoid stupid compiler warnings */
 137     jnrA = jnrB = 0;
 138     j_coord_offsetA = 0;
 139     j_coord_offsetB = 0;
 140
 141     outeriter        = 0;
 142     inneriter        = 0;
 143
 144     /* Start outer loop over neighborlists */
 145     for(iidx=0; iidx<nri; iidx++)
 146     {
 147         /* Load shift vector for this list */
 148         i_shift_offset   = DIM*shiftidx[iidx];
 149
 150         /* Load limits for loop over neighbors */
 151         j_index_start    = jindex[iidx];
 152         j_index_end      = jindex[iidx+1];
 153
 154         /* Get outer coordinate index */
 155         inr              = iinr[iidx];
 156         i_coord_offset   = DIM*inr;
 157
 158         /* Load i particle coords and add shift vector */
 159         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 160                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 161
 162         fix0             = _fjsp_setzero_v2r8();
 163         fiy0             = _fjsp_setzero_v2r8();
 164         fiz0             = _fjsp_setzero_v2r8();
 165         fix1             = _fjsp_setzero_v2r8();
 166         fiy1             = _fjsp_setzero_v2r8();
 167         fiz1             = _fjsp_setzero_v2r8();
 168         fix2             = _fjsp_setzero_v2r8();
 169         fiy2             = _fjsp_setzero_v2r8();
 170         fiz2             = _fjsp_setzero_v2r8();
 171         fix3             = _fjsp_setzero_v2r8();
 172         fiy3             = _fjsp_setzero_v2r8();
 173         fiz3             = _fjsp_setzero_v2r8();
 174
 175         /* Reset potential sums */
 176         velecsum         = _fjsp_setzero_v2r8();
 177         vvdwsum          = _fjsp_setzero_v2r8();
 178
 179         /* Start inner kernel loop */
 180         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 181         {
 182
 183             /* Get j neighbor index, and coordinate index */
 184             jnrA             = jjnr[jidx];
 185             jnrB             = jjnr[jidx+1];
 186             j_coord_offsetA  = DIM*jnrA;
 187             j_coord_offsetB  = DIM*jnrB;
 188
 189             /* load j atom coordinates */
 190             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 191                                               &jx0,&jy0,&jz0);
 192
 193             /* Calculate displacement vector */
 194             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 195             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 196             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 197             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 198             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 199             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 200             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 201             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 202             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 203             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 204             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 205             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 206
 207             /* Calculate squared distance and things based on it */
 208             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 209             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 210             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 211             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 212
 213             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 214             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 215             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 216
 217             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 218             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 219             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 220             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 221
 222             /* Load parameters for j particles */
 223             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 224             vdwjidx0A        = 2*vdwtype[jnrA+0];
 225             vdwjidx0B        = 2*vdwtype[jnrB+0];
 226
 227             fjx0             = _fjsp_setzero_v2r8();
 228             fjy0             = _fjsp_setzero_v2r8();
 229             fjz0             = _fjsp_setzero_v2r8();
 230
 231             /**************************
 232              * CALCULATE INTERACTIONS *
 233              **************************/
 234
 235             /* Compute parameters for interactions between i and j atoms */
 236             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 237                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 238
 239             /* LENNARD-JONES DISPERSION/REPULSION */
 240
 241             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 242             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 243             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 244             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 245             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 246
 247             /* Update potential sum for this i atom from the interaction with this j atom. */
 248             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 249
 250             fscal            = fvdw;
 251
 252             /* Update vectorial force */
 253             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 254             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 255             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 256
 257             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 258             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 259             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 260
 261             /**************************
 262              * CALCULATE INTERACTIONS *
 263              **************************/
 264
 265             /* Compute parameters for interactions between i and j atoms */
 266             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 267
 268             /* REACTION-FIELD ELECTROSTATICS */
 269             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 270             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 271
 272             /* Update potential sum for this i atom from the interaction with this j atom. */
 273             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 274
 275             fscal            = felec;
 276
 277             /* Update vectorial force */
 278             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 279             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 280             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 281
 282             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 283             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 284             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 285
 286             /**************************
 287              * CALCULATE INTERACTIONS *
 288              **************************/
 289
 290             /* Compute parameters for interactions between i and j atoms */
 291             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 292
 293             /* REACTION-FIELD ELECTROSTATICS */
 294             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 295             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 296
 297             /* Update potential sum for this i atom from the interaction with this j atom. */
 298             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 299
 300             fscal            = felec;
 301
 302             /* Update vectorial force */
 303             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 304             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 305             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 306
 307             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 308             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 309             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             /* Compute parameters for interactions between i and j atoms */
 316             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 317
 318             /* REACTION-FIELD ELECTROSTATICS */
 319             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq30,rinv30),crf));
 320             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 321
 322             /* Update potential sum for this i atom from the interaction with this j atom. */
 323             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 324
 325             fscal            = felec;
 326
 327             /* Update vectorial force */
 328             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 329             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 330             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 331
 332             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 333             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 334             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 335
 336             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 337
 338             /* Inner loop uses 143 flops */
 339         }
 340
 341         if(jidx<j_index_end)
 342         {
 343
 344             jnrA             = jjnr[jidx];
 345             j_coord_offsetA  = DIM*jnrA;
 346
 347             /* load j atom coordinates */
 348             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 349                                               &jx0,&jy0,&jz0);
 350
 351             /* Calculate displacement vector */
 352             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 353             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 354             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 355             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 356             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 357             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 358             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 359             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 360             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 361             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 362             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 363             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 364
 365             /* Calculate squared distance and things based on it */
 366             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 367             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 368             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 369             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 370
 371             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 372             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 373             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 374
 375             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 376             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 377             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 378             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 379
 380             /* Load parameters for j particles */
 381             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 382             vdwjidx0A        = 2*vdwtype[jnrA+0];
 383
 384             fjx0             = _fjsp_setzero_v2r8();
 385             fjy0             = _fjsp_setzero_v2r8();
 386             fjz0             = _fjsp_setzero_v2r8();
 387
 388             /**************************
 389              * CALCULATE INTERACTIONS *
 390              **************************/
 391
 392             /* Compute parameters for interactions between i and j atoms */
 393             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 394
 395             /* LENNARD-JONES DISPERSION/REPULSION */
 396
 397             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 398             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 399             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 400             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 401             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 402
 403             /* Update potential sum for this i atom from the interaction with this j atom. */
 404             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 405             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 406
 407             fscal            = fvdw;
 408
 409             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 410
 411             /* Update vectorial force */
 412             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 413             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 414             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 415
 416             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 417             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 418             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             /* Compute parameters for interactions between i and j atoms */
 425             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 426
 427             /* REACTION-FIELD ELECTROSTATICS */
 428             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 429             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 430
 431             /* Update potential sum for this i atom from the interaction with this j atom. */
 432             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 433             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 434
 435             fscal            = felec;
 436
 437             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 438
 439             /* Update vectorial force */
 440             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 441             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 442             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 443
 444             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 445             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 446             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 447
 448             /**************************
 449              * CALCULATE INTERACTIONS *
 450              **************************/
 451
 452             /* Compute parameters for interactions between i and j atoms */
 453             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 454
 455             /* REACTION-FIELD ELECTROSTATICS */
 456             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 457             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 458
 459             /* Update potential sum for this i atom from the interaction with this j atom. */
 460             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 461             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 462
 463             fscal            = felec;
 464
 465             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 466
 467             /* Update vectorial force */
 468             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 469             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 470             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 471
 472             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 473             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 474             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 475
 476             /**************************
 477              * CALCULATE INTERACTIONS *
 478              **************************/
 479
 480             /* Compute parameters for interactions between i and j atoms */
 481             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 482
 483             /* REACTION-FIELD ELECTROSTATICS */
 484             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq30,rinv30),crf));
 485             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 486
 487             /* Update potential sum for this i atom from the interaction with this j atom. */
 488             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 489             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 490
 491             fscal            = felec;
 492
 493             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 494
 495             /* Update vectorial force */
 496             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 497             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 498             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 499
 500             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 501             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 502             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 503
 504             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 505
 506             /* Inner loop uses 143 flops */
 507         }
 508
 509         /* End of innermost loop */
 510
 511         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 512                                               f+i_coord_offset,fshift+i_shift_offset);
 513
 514         ggid                        = gid[iidx];
 515         /* Update potential energies */
 516         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 517         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 518
 519         /* Increment number of inner iterations */
 520         inneriter                  += j_index_end - j_index_start;
 521
 522         /* Outer loop uses 26 flops */
 523     }
 524
 525     /* Increment number of outer iterations */
 526     outeriter        += nri;
 527
 528     /* Update outer/inner flops */
 529
 530     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*143);
 531 }
 532 /*
 533  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
 534  * Electrostatics interaction: ReactionField
 535  * VdW interaction:            LennardJones
 536  * Geometry:                   Water4-Particle
 537  * Calculate force/pot:        Force
 538  */
 539 void
 540 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
 541                     (t_nblist                    * gmx_restrict       nlist,
 542                      rvec                        * gmx_restrict          xx,
 543                      rvec                        * gmx_restrict          ff,
 544                      t_forcerec                  * gmx_restrict          fr,
 545                      t_mdatoms                   * gmx_restrict     mdatoms,
 546                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 547                      t_nrnb                      * gmx_restrict        nrnb)
 548 {
 549     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 550      * just 0 for non-waters.
 551      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 552      * jnr indices corresponding to data put in the four positions in the SIMD register.
 553      */
 554     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 555     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 556     int              jnrA,jnrB;
 557     int              j_coord_offsetA,j_coord_offsetB;
 558     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 559     real             rcutoff_scalar;
 560     real             *shiftvec,*fshift,*x,*f;
 561     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 562     int              vdwioffset0;
 563     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 564     int              vdwioffset1;
 565     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 566     int              vdwioffset2;
 567     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 568     int              vdwioffset3;
 569     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 570     int              vdwjidx0A,vdwjidx0B;
 571     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 572     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 573     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 574     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 575     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 576     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 577     real             *charge;
 578     int              nvdwtype;
 579     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 580     int              *vdwtype;
 581     real             *vdwparam;
 582     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 583     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 584     _fjsp_v2r8       itab_tmp;
 585     _fjsp_v2r8       dummy_mask,cutoff_mask;
 586     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 587     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 588     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 589
 590     x                = xx[0];
 591     f                = ff[0];
 592
 593     nri              = nlist->nri;
 594     iinr             = nlist->iinr;
 595     jindex           = nlist->jindex;
 596     jjnr             = nlist->jjnr;
 597     shiftidx         = nlist->shift;
 598     gid              = nlist->gid;
 599     shiftvec         = fr->shift_vec[0];
 600     fshift           = fr->fshift[0];
 601     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 602     charge           = mdatoms->chargeA;
 603     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 604     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 605     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 606     nvdwtype         = fr->ntype;
 607     vdwparam         = fr->nbfp;
 608     vdwtype          = mdatoms->typeA;
 609
 610     /* Setup water-specific parameters */
 611     inr              = nlist->iinr[0];
 612     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 613     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 614     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 615     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 616
 617     /* Avoid stupid compiler warnings */
 618     jnrA = jnrB = 0;
 619     j_coord_offsetA = 0;
 620     j_coord_offsetB = 0;
 621
 622     outeriter        = 0;
 623     inneriter        = 0;
 624
 625     /* Start outer loop over neighborlists */
 626     for(iidx=0; iidx<nri; iidx++)
 627     {
 628         /* Load shift vector for this list */
 629         i_shift_offset   = DIM*shiftidx[iidx];
 630
 631         /* Load limits for loop over neighbors */
 632         j_index_start    = jindex[iidx];
 633         j_index_end      = jindex[iidx+1];
 634
 635         /* Get outer coordinate index */
 636         inr              = iinr[iidx];
 637         i_coord_offset   = DIM*inr;
 638
 639         /* Load i particle coords and add shift vector */
 640         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 641                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 642
 643         fix0             = _fjsp_setzero_v2r8();
 644         fiy0             = _fjsp_setzero_v2r8();
 645         fiz0             = _fjsp_setzero_v2r8();
 646         fix1             = _fjsp_setzero_v2r8();
 647         fiy1             = _fjsp_setzero_v2r8();
 648         fiz1             = _fjsp_setzero_v2r8();
 649         fix2             = _fjsp_setzero_v2r8();
 650         fiy2             = _fjsp_setzero_v2r8();
 651         fiz2             = _fjsp_setzero_v2r8();
 652         fix3             = _fjsp_setzero_v2r8();
 653         fiy3             = _fjsp_setzero_v2r8();
 654         fiz3             = _fjsp_setzero_v2r8();
 655
 656         /* Start inner kernel loop */
 657         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 658         {
 659
 660             /* Get j neighbor index, and coordinate index */
 661             jnrA             = jjnr[jidx];
 662             jnrB             = jjnr[jidx+1];
 663             j_coord_offsetA  = DIM*jnrA;
 664             j_coord_offsetB  = DIM*jnrB;
 665
 666             /* load j atom coordinates */
 667             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 668                                               &jx0,&jy0,&jz0);
 669
 670             /* Calculate displacement vector */
 671             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 672             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 673             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 674             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 675             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 676             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 677             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 678             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 679             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 680             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 681             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 682             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 683
 684             /* Calculate squared distance and things based on it */
 685             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 686             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 687             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 688             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 689
 690             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 691             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 692             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 693
 694             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 695             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 696             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 697             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 698
 699             /* Load parameters for j particles */
 700             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 701             vdwjidx0A        = 2*vdwtype[jnrA+0];
 702             vdwjidx0B        = 2*vdwtype[jnrB+0];
 703
 704             fjx0             = _fjsp_setzero_v2r8();
 705             fjy0             = _fjsp_setzero_v2r8();
 706             fjz0             = _fjsp_setzero_v2r8();
 707
 708             /**************************
 709              * CALCULATE INTERACTIONS *
 710              **************************/
 711
 712             /* Compute parameters for interactions between i and j atoms */
 713             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 714                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 715
 716             /* LENNARD-JONES DISPERSION/REPULSION */
 717
 718             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 719             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 720
 721             fscal            = fvdw;
 722
 723             /* Update vectorial force */
 724             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 725             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 726             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 727
 728             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 729             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 730             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 731
 732             /**************************
 733              * CALCULATE INTERACTIONS *
 734              **************************/
 735
 736             /* Compute parameters for interactions between i and j atoms */
 737             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 738
 739             /* REACTION-FIELD ELECTROSTATICS */
 740             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 741
 742             fscal            = felec;
 743
 744             /* Update vectorial force */
 745             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 746             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 747             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 748
 749             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 750             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 751             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 752
 753             /**************************
 754              * CALCULATE INTERACTIONS *
 755              **************************/
 756
 757             /* Compute parameters for interactions between i and j atoms */
 758             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 759
 760             /* REACTION-FIELD ELECTROSTATICS */
 761             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 762
 763             fscal            = felec;
 764
 765             /* Update vectorial force */
 766             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 767             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 768             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 769
 770             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 771             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 772             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 773
 774             /**************************
 775              * CALCULATE INTERACTIONS *
 776              **************************/
 777
 778             /* Compute parameters for interactions between i and j atoms */
 779             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 780
 781             /* REACTION-FIELD ELECTROSTATICS */
 782             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 783
 784             fscal            = felec;
 785
 786             /* Update vectorial force */
 787             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 788             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 789             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 790
 791             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 792             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 793             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 794
 795             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 796
 797             /* Inner loop uses 123 flops */
 798         }
 799
 800         if(jidx<j_index_end)
 801         {
 802
 803             jnrA             = jjnr[jidx];
 804             j_coord_offsetA  = DIM*jnrA;
 805
 806             /* load j atom coordinates */
 807             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 808                                               &jx0,&jy0,&jz0);
 809
 810             /* Calculate displacement vector */
 811             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 812             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 813             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 814             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 815             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 816             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 817             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 818             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 819             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 820             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 821             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 822             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 823
 824             /* Calculate squared distance and things based on it */
 825             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 826             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 827             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 828             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 829
 830             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 831             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 832             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 833
 834             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 835             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 836             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 837             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 838
 839             /* Load parameters for j particles */
 840             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 841             vdwjidx0A        = 2*vdwtype[jnrA+0];
 842
 843             fjx0             = _fjsp_setzero_v2r8();
 844             fjy0             = _fjsp_setzero_v2r8();
 845             fjz0             = _fjsp_setzero_v2r8();
 846
 847             /**************************
 848              * CALCULATE INTERACTIONS *
 849              **************************/
 850
 851             /* Compute parameters for interactions between i and j atoms */
 852             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 853
 854             /* LENNARD-JONES DISPERSION/REPULSION */
 855
 856             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 857             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 858
 859             fscal            = fvdw;
 860
 861             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 862
 863             /* Update vectorial force */
 864             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 865             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 866             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 867
 868             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 869             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 870             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 871
 872             /**************************
 873              * CALCULATE INTERACTIONS *
 874              **************************/
 875
 876             /* Compute parameters for interactions between i and j atoms */
 877             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 878
 879             /* REACTION-FIELD ELECTROSTATICS */
 880             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 881
 882             fscal            = felec;
 883
 884             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 885
 886             /* Update vectorial force */
 887             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 888             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 889             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 890
 891             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 892             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 893             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 894
 895             /**************************
 896              * CALCULATE INTERACTIONS *
 897              **************************/
 898
 899             /* Compute parameters for interactions between i and j atoms */
 900             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 901
 902             /* REACTION-FIELD ELECTROSTATICS */
 903             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 904
 905             fscal            = felec;
 906
 907             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 908
 909             /* Update vectorial force */
 910             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 911             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 912             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 913
 914             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 915             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 916             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 917
 918             /**************************
 919              * CALCULATE INTERACTIONS *
 920              **************************/
 921
 922             /* Compute parameters for interactions between i and j atoms */
 923             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 924
 925             /* REACTION-FIELD ELECTROSTATICS */
 926             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 927
 928             fscal            = felec;
 929
 930             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 931
 932             /* Update vectorial force */
 933             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 934             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 935             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 936
 937             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 938             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 939             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 940
 941             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 942
 943             /* Inner loop uses 123 flops */
 944         }
 945
 946         /* End of innermost loop */
 947
 948         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 949                                               f+i_coord_offset,fshift+i_shift_offset);
 950
 951         /* Increment number of inner iterations */
 952         inneriter                  += j_index_end - j_index_start;
 953
 954         /* Outer loop uses 24 flops */
 955     }
 956
 957     /* Increment number of outer iterations */
 958     outeriter        += nri;
 959
 960     /* Update outer/inner flops */
 961
 962     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);
 963 }