src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCoul_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,
  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_ElecCoul_VdwLJ_GeomW4P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Coulomb
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water4-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecCoul_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     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 129     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 130     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 131     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137
 138     outeriter        = 0;
 139     inneriter        = 0;
 140
 141     /* Start outer loop over neighborlists */
 142     for(iidx=0; iidx<nri; iidx++)
 143     {
 144         /* Load shift vector for this list */
 145         i_shift_offset   = DIM*shiftidx[iidx];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 157                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 158
 159         fix0             = _fjsp_setzero_v2r8();
 160         fiy0             = _fjsp_setzero_v2r8();
 161         fiz0             = _fjsp_setzero_v2r8();
 162         fix1             = _fjsp_setzero_v2r8();
 163         fiy1             = _fjsp_setzero_v2r8();
 164         fiz1             = _fjsp_setzero_v2r8();
 165         fix2             = _fjsp_setzero_v2r8();
 166         fiy2             = _fjsp_setzero_v2r8();
 167         fiz2             = _fjsp_setzero_v2r8();
 168         fix3             = _fjsp_setzero_v2r8();
 169         fiy3             = _fjsp_setzero_v2r8();
 170         fiz3             = _fjsp_setzero_v2r8();
 171
 172         /* Reset potential sums */
 173         velecsum         = _fjsp_setzero_v2r8();
 174         vvdwsum          = _fjsp_setzero_v2r8();
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 178         {
 179
 180             /* Get j neighbor index, and coordinate index */
 181             jnrA             = jjnr[jidx];
 182             jnrB             = jjnr[jidx+1];
 183             j_coord_offsetA  = DIM*jnrA;
 184             j_coord_offsetB  = DIM*jnrB;
 185
 186             /* load j atom coordinates */
 187             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 188                                               &jx0,&jy0,&jz0);
 189
 190             /* Calculate displacement vector */
 191             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 192             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 193             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 194             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 195             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 196             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 197             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 198             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 199             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 200             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 201             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 202             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 203
 204             /* Calculate squared distance and things based on it */
 205             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 206             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 207             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 208             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 209
 210             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 211             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 212             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 213
 214             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 215             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 216             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 217             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 218
 219             /* Load parameters for j particles */
 220             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 221             vdwjidx0A        = 2*vdwtype[jnrA+0];
 222             vdwjidx0B        = 2*vdwtype[jnrB+0];
 223
 224             fjx0             = _fjsp_setzero_v2r8();
 225             fjy0             = _fjsp_setzero_v2r8();
 226             fjz0             = _fjsp_setzero_v2r8();
 227
 228             /**************************
 229              * CALCULATE INTERACTIONS *
 230              **************************/
 231
 232             /* Compute parameters for interactions between i and j atoms */
 233             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 234                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 235
 236             /* LENNARD-JONES DISPERSION/REPULSION */
 237
 238             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 239             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 240             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 241             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 242             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 243
 244             /* Update potential sum for this i atom from the interaction with this j atom. */
 245             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 246
 247             fscal            = fvdw;
 248
 249             /* Update vectorial force */
 250             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 251             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 252             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 253
 254             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 255             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 256             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 257
 258             /**************************
 259              * CALCULATE INTERACTIONS *
 260              **************************/
 261
 262             /* Compute parameters for interactions between i and j atoms */
 263             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 264
 265             /* COULOMB ELECTROSTATICS */
 266             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 267             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 268
 269             /* Update potential sum for this i atom from the interaction with this j atom. */
 270             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 271
 272             fscal            = felec;
 273
 274             /* Update vectorial force */
 275             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 276             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 277             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 278
 279             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 280             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 281             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 282
 283             /**************************
 284              * CALCULATE INTERACTIONS *
 285              **************************/
 286
 287             /* Compute parameters for interactions between i and j atoms */
 288             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 289
 290             /* COULOMB ELECTROSTATICS */
 291             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 292             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 293
 294             /* Update potential sum for this i atom from the interaction with this j atom. */
 295             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 296
 297             fscal            = felec;
 298
 299             /* Update vectorial force */
 300             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 301             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 302             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 303
 304             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 305             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 306             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 307
 308             /**************************
 309              * CALCULATE INTERACTIONS *
 310              **************************/
 311
 312             /* Compute parameters for interactions between i and j atoms */
 313             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 314
 315             /* COULOMB ELECTROSTATICS */
 316             velec            = _fjsp_mul_v2r8(qq30,rinv30);
 317             felec            = _fjsp_mul_v2r8(velec,rinvsq30);
 318
 319             /* Update potential sum for this i atom from the interaction with this j atom. */
 320             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 321
 322             fscal            = felec;
 323
 324             /* Update vectorial force */
 325             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 326             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 327             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 328
 329             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 330             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 331             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 332
 333             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 334
 335             /* Inner loop uses 131 flops */
 336         }
 337
 338         if(jidx<j_index_end)
 339         {
 340
 341             jnrA             = jjnr[jidx];
 342             j_coord_offsetA  = DIM*jnrA;
 343
 344             /* load j atom coordinates */
 345             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 346                                               &jx0,&jy0,&jz0);
 347
 348             /* Calculate displacement vector */
 349             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 350             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 351             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 352             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 353             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 354             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 355             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 356             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 357             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 358             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 359             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 360             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 361
 362             /* Calculate squared distance and things based on it */
 363             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 364             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 365             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 366             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 367
 368             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 369             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 370             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 371
 372             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 373             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 374             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 375             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 376
 377             /* Load parameters for j particles */
 378             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 379             vdwjidx0A        = 2*vdwtype[jnrA+0];
 380
 381             fjx0             = _fjsp_setzero_v2r8();
 382             fjy0             = _fjsp_setzero_v2r8();
 383             fjz0             = _fjsp_setzero_v2r8();
 384
 385             /**************************
 386              * CALCULATE INTERACTIONS *
 387              **************************/
 388
 389             /* Compute parameters for interactions between i and j atoms */
 390             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 391                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 392
 393             /* LENNARD-JONES DISPERSION/REPULSION */
 394
 395             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 396             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 397             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 398             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 399             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 400
 401             /* Update potential sum for this i atom from the interaction with this j atom. */
 402             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 403             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 404
 405             fscal            = fvdw;
 406
 407             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 408
 409             /* Update vectorial force */
 410             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 411             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 412             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 413
 414             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 415             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 416             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             /* Compute parameters for interactions between i and j atoms */
 423             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 424
 425             /* COULOMB ELECTROSTATICS */
 426             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 427             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 428
 429             /* Update potential sum for this i atom from the interaction with this j atom. */
 430             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 431             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 432
 433             fscal            = felec;
 434
 435             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 436
 437             /* Update vectorial force */
 438             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 439             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 440             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 441
 442             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 443             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 444             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 445
 446             /**************************
 447              * CALCULATE INTERACTIONS *
 448              **************************/
 449
 450             /* Compute parameters for interactions between i and j atoms */
 451             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 452
 453             /* COULOMB ELECTROSTATICS */
 454             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 455             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 456
 457             /* Update potential sum for this i atom from the interaction with this j atom. */
 458             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 459             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 460
 461             fscal            = felec;
 462
 463             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 464
 465             /* Update vectorial force */
 466             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 467             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 468             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 469
 470             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 471             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 472             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             /* Compute parameters for interactions between i and j atoms */
 479             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 480
 481             /* COULOMB ELECTROSTATICS */
 482             velec            = _fjsp_mul_v2r8(qq30,rinv30);
 483             felec            = _fjsp_mul_v2r8(velec,rinvsq30);
 484
 485             /* Update potential sum for this i atom from the interaction with this j atom. */
 486             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 487             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 488
 489             fscal            = felec;
 490
 491             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 492
 493             /* Update vectorial force */
 494             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 495             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 496             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 497
 498             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 499             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 500             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 501
 502             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 503
 504             /* Inner loop uses 131 flops */
 505         }
 506
 507         /* End of innermost loop */
 508
 509         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 510                                               f+i_coord_offset,fshift+i_shift_offset);
 511
 512         ggid                        = gid[iidx];
 513         /* Update potential energies */
 514         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 515         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 516
 517         /* Increment number of inner iterations */
 518         inneriter                  += j_index_end - j_index_start;
 519
 520         /* Outer loop uses 26 flops */
 521     }
 522
 523     /* Increment number of outer iterations */
 524     outeriter        += nri;
 525
 526     /* Update outer/inner flops */
 527
 528     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*131);
 529 }
 530 /*
 531  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
 532  * Electrostatics interaction: Coulomb
 533  * VdW interaction:            LennardJones
 534  * Geometry:                   Water4-Particle
 535  * Calculate force/pot:        Force
 536  */
 537 void
 538 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
 539                     (t_nblist                    * gmx_restrict       nlist,
 540                      rvec                        * gmx_restrict          xx,
 541                      rvec                        * gmx_restrict          ff,
 542                      t_forcerec                  * gmx_restrict          fr,
 543                      t_mdatoms                   * gmx_restrict     mdatoms,
 544                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 545                      t_nrnb                      * gmx_restrict        nrnb)
 546 {
 547     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 548      * just 0 for non-waters.
 549      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 550      * jnr indices corresponding to data put in the four positions in the SIMD register.
 551      */
 552     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 553     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 554     int              jnrA,jnrB;
 555     int              j_coord_offsetA,j_coord_offsetB;
 556     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 557     real             rcutoff_scalar;
 558     real             *shiftvec,*fshift,*x,*f;
 559     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 560     int              vdwioffset0;
 561     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 562     int              vdwioffset1;
 563     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 564     int              vdwioffset2;
 565     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 566     int              vdwioffset3;
 567     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 568     int              vdwjidx0A,vdwjidx0B;
 569     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 570     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 571     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 572     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 573     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 574     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 575     real             *charge;
 576     int              nvdwtype;
 577     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 578     int              *vdwtype;
 579     real             *vdwparam;
 580     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 581     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 582     _fjsp_v2r8       itab_tmp;
 583     _fjsp_v2r8       dummy_mask,cutoff_mask;
 584     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 585     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 586     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 587
 588     x                = xx[0];
 589     f                = ff[0];
 590
 591     nri              = nlist->nri;
 592     iinr             = nlist->iinr;
 593     jindex           = nlist->jindex;
 594     jjnr             = nlist->jjnr;
 595     shiftidx         = nlist->shift;
 596     gid              = nlist->gid;
 597     shiftvec         = fr->shift_vec[0];
 598     fshift           = fr->fshift[0];
 599     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 600     charge           = mdatoms->chargeA;
 601     nvdwtype         = fr->ntype;
 602     vdwparam         = fr->nbfp;
 603     vdwtype          = mdatoms->typeA;
 604
 605     /* Setup water-specific parameters */
 606     inr              = nlist->iinr[0];
 607     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 608     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 609     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 610     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 611
 612     /* Avoid stupid compiler warnings */
 613     jnrA = jnrB = 0;
 614     j_coord_offsetA = 0;
 615     j_coord_offsetB = 0;
 616
 617     outeriter        = 0;
 618     inneriter        = 0;
 619
 620     /* Start outer loop over neighborlists */
 621     for(iidx=0; iidx<nri; iidx++)
 622     {
 623         /* Load shift vector for this list */
 624         i_shift_offset   = DIM*shiftidx[iidx];
 625
 626         /* Load limits for loop over neighbors */
 627         j_index_start    = jindex[iidx];
 628         j_index_end      = jindex[iidx+1];
 629
 630         /* Get outer coordinate index */
 631         inr              = iinr[iidx];
 632         i_coord_offset   = DIM*inr;
 633
 634         /* Load i particle coords and add shift vector */
 635         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 636                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 637
 638         fix0             = _fjsp_setzero_v2r8();
 639         fiy0             = _fjsp_setzero_v2r8();
 640         fiz0             = _fjsp_setzero_v2r8();
 641         fix1             = _fjsp_setzero_v2r8();
 642         fiy1             = _fjsp_setzero_v2r8();
 643         fiz1             = _fjsp_setzero_v2r8();
 644         fix2             = _fjsp_setzero_v2r8();
 645         fiy2             = _fjsp_setzero_v2r8();
 646         fiz2             = _fjsp_setzero_v2r8();
 647         fix3             = _fjsp_setzero_v2r8();
 648         fiy3             = _fjsp_setzero_v2r8();
 649         fiz3             = _fjsp_setzero_v2r8();
 650
 651         /* Start inner kernel loop */
 652         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 653         {
 654
 655             /* Get j neighbor index, and coordinate index */
 656             jnrA             = jjnr[jidx];
 657             jnrB             = jjnr[jidx+1];
 658             j_coord_offsetA  = DIM*jnrA;
 659             j_coord_offsetB  = DIM*jnrB;
 660
 661             /* load j atom coordinates */
 662             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 663                                               &jx0,&jy0,&jz0);
 664
 665             /* Calculate displacement vector */
 666             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 667             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 668             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 669             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 670             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 671             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 672             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 673             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 674             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 675             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 676             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 677             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 678
 679             /* Calculate squared distance and things based on it */
 680             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 681             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 682             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 683             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 684
 685             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 686             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 687             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 688
 689             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 690             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 691             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 692             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 693
 694             /* Load parameters for j particles */
 695             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 696             vdwjidx0A        = 2*vdwtype[jnrA+0];
 697             vdwjidx0B        = 2*vdwtype[jnrB+0];
 698
 699             fjx0             = _fjsp_setzero_v2r8();
 700             fjy0             = _fjsp_setzero_v2r8();
 701             fjz0             = _fjsp_setzero_v2r8();
 702
 703             /**************************
 704              * CALCULATE INTERACTIONS *
 705              **************************/
 706
 707             /* Compute parameters for interactions between i and j atoms */
 708             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 709                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 710
 711             /* LENNARD-JONES DISPERSION/REPULSION */
 712
 713             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 714             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 715
 716             fscal            = fvdw;
 717
 718             /* Update vectorial force */
 719             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 720             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 721             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 722
 723             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 724             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 725             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 726
 727             /**************************
 728              * CALCULATE INTERACTIONS *
 729              **************************/
 730
 731             /* Compute parameters for interactions between i and j atoms */
 732             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 733
 734             /* COULOMB ELECTROSTATICS */
 735             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 736             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 737
 738             fscal            = felec;
 739
 740             /* Update vectorial force */
 741             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 742             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 743             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 744
 745             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 746             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 747             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 748
 749             /**************************
 750              * CALCULATE INTERACTIONS *
 751              **************************/
 752
 753             /* Compute parameters for interactions between i and j atoms */
 754             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 755
 756             /* COULOMB ELECTROSTATICS */
 757             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 758             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 759
 760             fscal            = felec;
 761
 762             /* Update vectorial force */
 763             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 764             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 765             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 766
 767             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 768             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 769             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 770
 771             /**************************
 772              * CALCULATE INTERACTIONS *
 773              **************************/
 774
 775             /* Compute parameters for interactions between i and j atoms */
 776             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 777
 778             /* COULOMB ELECTROSTATICS */
 779             velec            = _fjsp_mul_v2r8(qq30,rinv30);
 780             felec            = _fjsp_mul_v2r8(velec,rinvsq30);
 781
 782             fscal            = felec;
 783
 784             /* Update vectorial force */
 785             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 786             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 787             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 788
 789             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 790             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 791             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 792
 793             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 794
 795             /* Inner loop uses 123 flops */
 796         }
 797
 798         if(jidx<j_index_end)
 799         {
 800
 801             jnrA             = jjnr[jidx];
 802             j_coord_offsetA  = DIM*jnrA;
 803
 804             /* load j atom coordinates */
 805             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 806                                               &jx0,&jy0,&jz0);
 807
 808             /* Calculate displacement vector */
 809             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 810             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 811             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 812             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 813             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 814             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 815             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 816             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 817             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 818             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 819             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 820             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 821
 822             /* Calculate squared distance and things based on it */
 823             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 824             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 825             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 826             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 827
 828             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 829             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 830             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 831
 832             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 833             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 834             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 835             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 836
 837             /* Load parameters for j particles */
 838             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 839             vdwjidx0A        = 2*vdwtype[jnrA+0];
 840
 841             fjx0             = _fjsp_setzero_v2r8();
 842             fjy0             = _fjsp_setzero_v2r8();
 843             fjz0             = _fjsp_setzero_v2r8();
 844
 845             /**************************
 846              * CALCULATE INTERACTIONS *
 847              **************************/
 848
 849             /* Compute parameters for interactions between i and j atoms */
 850             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 851                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 852
 853             /* LENNARD-JONES DISPERSION/REPULSION */
 854
 855             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 856             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 857
 858             fscal            = fvdw;
 859
 860             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 861
 862             /* Update vectorial force */
 863             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 864             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 865             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 866
 867             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 868             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 869             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 870
 871             /**************************
 872              * CALCULATE INTERACTIONS *
 873              **************************/
 874
 875             /* Compute parameters for interactions between i and j atoms */
 876             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 877
 878             /* COULOMB ELECTROSTATICS */
 879             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 880             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 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             /* COULOMB ELECTROSTATICS */
 903             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 904             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 905
 906             fscal            = felec;
 907
 908             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 909
 910             /* Update vectorial force */
 911             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 912             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 913             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 914
 915             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 916             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 917             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 918
 919             /**************************
 920              * CALCULATE INTERACTIONS *
 921              **************************/
 922
 923             /* Compute parameters for interactions between i and j atoms */
 924             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 925
 926             /* COULOMB ELECTROSTATICS */
 927             velec            = _fjsp_mul_v2r8(qq30,rinv30);
 928             felec            = _fjsp_mul_v2r8(velec,rinvsq30);
 929
 930             fscal            = felec;
 931
 932             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 933
 934             /* Update vectorial force */
 935             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 936             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 937             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 938
 939             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 940             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 941             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 942
 943             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 944
 945             /* Inner loop uses 123 flops */
 946         }
 947
 948         /* End of innermost loop */
 949
 950         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 951                                               f+i_coord_offset,fshift+i_shift_offset);
 952
 953         /* Increment number of inner iterations */
 954         inneriter                  += j_index_end - j_index_start;
 955
 956         /* Outer loop uses 24 flops */
 957     }
 958
 959     /* Increment number of outer iterations */
 960     outeriter        += nri;
 961
 962     /* Update outer/inner flops */
 963
 964     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);
 965 }