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,
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  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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwioffset3;
  86     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  91     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  92     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  93     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 100     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 101     _fjsp_v2r8       itab_tmp;
 102     _fjsp_v2r8       dummy_mask,cutoff_mask;
 103     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 104     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 105     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 106
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 127     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 128     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 129     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 130
 131     /* Avoid stupid compiler warnings */
 132     jnrA = jnrB = 0;
 133     j_coord_offsetA = 0;
 134     j_coord_offsetB = 0;
 135
 136     outeriter        = 0;
 137     inneriter        = 0;
 138
 139     /* Start outer loop over neighborlists */
 140     for(iidx=0; iidx<nri; iidx++)
 141     {
 142         /* Load shift vector for this list */
 143         i_shift_offset   = DIM*shiftidx[iidx];
 144
 145         /* Load limits for loop over neighbors */
 146         j_index_start    = jindex[iidx];
 147         j_index_end      = jindex[iidx+1];
 148
 149         /* Get outer coordinate index */
 150         inr              = iinr[iidx];
 151         i_coord_offset   = DIM*inr;
 152
 153         /* Load i particle coords and add shift vector */
 154         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 155                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 156
 157         fix0             = _fjsp_setzero_v2r8();
 158         fiy0             = _fjsp_setzero_v2r8();
 159         fiz0             = _fjsp_setzero_v2r8();
 160         fix1             = _fjsp_setzero_v2r8();
 161         fiy1             = _fjsp_setzero_v2r8();
 162         fiz1             = _fjsp_setzero_v2r8();
 163         fix2             = _fjsp_setzero_v2r8();
 164         fiy2             = _fjsp_setzero_v2r8();
 165         fiz2             = _fjsp_setzero_v2r8();
 166         fix3             = _fjsp_setzero_v2r8();
 167         fiy3             = _fjsp_setzero_v2r8();
 168         fiz3             = _fjsp_setzero_v2r8();
 169
 170         /* Reset potential sums */
 171         velecsum         = _fjsp_setzero_v2r8();
 172         vvdwsum          = _fjsp_setzero_v2r8();
 173
 174         /* Start inner kernel loop */
 175         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 176         {
 177
 178             /* Get j neighbor index, and coordinate index */
 179             jnrA             = jjnr[jidx];
 180             jnrB             = jjnr[jidx+1];
 181             j_coord_offsetA  = DIM*jnrA;
 182             j_coord_offsetB  = DIM*jnrB;
 183
 184             /* load j atom coordinates */
 185             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 186                                               &jx0,&jy0,&jz0);
 187
 188             /* Calculate displacement vector */
 189             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 190             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 191             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 192             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 193             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 194             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 195             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 196             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 197             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 198             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 199             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 200             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 201
 202             /* Calculate squared distance and things based on it */
 203             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 204             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 205             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 206             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 207
 208             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 209             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 210             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 211
 212             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 213             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 214             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 215             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 216
 217             /* Load parameters for j particles */
 218             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 219             vdwjidx0A        = 2*vdwtype[jnrA+0];
 220             vdwjidx0B        = 2*vdwtype[jnrB+0];
 221
 222             fjx0             = _fjsp_setzero_v2r8();
 223             fjy0             = _fjsp_setzero_v2r8();
 224             fjz0             = _fjsp_setzero_v2r8();
 225
 226             /**************************
 227              * CALCULATE INTERACTIONS *
 228              **************************/
 229
 230             /* Compute parameters for interactions between i and j atoms */
 231             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 232                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 233
 234             /* LENNARD-JONES DISPERSION/REPULSION */
 235
 236             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 237             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 238             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 239             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 240             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 241
 242             /* Update potential sum for this i atom from the interaction with this j atom. */
 243             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 244
 245             fscal            = fvdw;
 246
 247             /* Update vectorial force */
 248             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 249             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 250             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 251
 252             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 253             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 254             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 255
 256             /**************************
 257              * CALCULATE INTERACTIONS *
 258              **************************/
 259
 260             /* Compute parameters for interactions between i and j atoms */
 261             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 262
 263             /* COULOMB ELECTROSTATICS */
 264             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 265             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 266
 267             /* Update potential sum for this i atom from the interaction with this j atom. */
 268             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 269
 270             fscal            = felec;
 271
 272             /* Update vectorial force */
 273             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 274             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 275             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 276
 277             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 278             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 279             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 280
 281             /**************************
 282              * CALCULATE INTERACTIONS *
 283              **************************/
 284
 285             /* Compute parameters for interactions between i and j atoms */
 286             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 287
 288             /* COULOMB ELECTROSTATICS */
 289             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 290             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 291
 292             /* Update potential sum for this i atom from the interaction with this j atom. */
 293             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 294
 295             fscal            = felec;
 296
 297             /* Update vectorial force */
 298             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 299             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 300             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 301
 302             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 303             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 304             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 305
 306             /**************************
 307              * CALCULATE INTERACTIONS *
 308              **************************/
 309
 310             /* Compute parameters for interactions between i and j atoms */
 311             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 312
 313             /* COULOMB ELECTROSTATICS */
 314             velec            = _fjsp_mul_v2r8(qq30,rinv30);
 315             felec            = _fjsp_mul_v2r8(velec,rinvsq30);
 316
 317             /* Update potential sum for this i atom from the interaction with this j atom. */
 318             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 319
 320             fscal            = felec;
 321
 322             /* Update vectorial force */
 323             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 324             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 325             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 326
 327             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 328             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 329             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 330
 331             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 332
 333             /* Inner loop uses 131 flops */
 334         }
 335
 336         if(jidx<j_index_end)
 337         {
 338
 339             jnrA             = jjnr[jidx];
 340             j_coord_offsetA  = DIM*jnrA;
 341
 342             /* load j atom coordinates */
 343             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 344                                               &jx0,&jy0,&jz0);
 345
 346             /* Calculate displacement vector */
 347             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 348             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 349             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 350             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 351             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 352             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 353             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 354             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 355             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 356             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 357             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 358             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 359
 360             /* Calculate squared distance and things based on it */
 361             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 362             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 363             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 364             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 365
 366             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 367             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 368             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 369
 370             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 371             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 372             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 373             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 374
 375             /* Load parameters for j particles */
 376             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 377             vdwjidx0A        = 2*vdwtype[jnrA+0];
 378
 379             fjx0             = _fjsp_setzero_v2r8();
 380             fjy0             = _fjsp_setzero_v2r8();
 381             fjz0             = _fjsp_setzero_v2r8();
 382
 383             /**************************
 384              * CALCULATE INTERACTIONS *
 385              **************************/
 386
 387             /* Compute parameters for interactions between i and j atoms */
 388             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 389
 390             /* LENNARD-JONES DISPERSION/REPULSION */
 391
 392             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 393             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 394             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 395             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 396             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 397
 398             /* Update potential sum for this i atom from the interaction with this j atom. */
 399             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 400             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 401
 402             fscal            = fvdw;
 403
 404             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 405
 406             /* Update vectorial force */
 407             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 408             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 409             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 410
 411             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 412             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 413             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 414
 415             /**************************
 416              * CALCULATE INTERACTIONS *
 417              **************************/
 418
 419             /* Compute parameters for interactions between i and j atoms */
 420             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 421
 422             /* COULOMB ELECTROSTATICS */
 423             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 424             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 425
 426             /* Update potential sum for this i atom from the interaction with this j atom. */
 427             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 428             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 429
 430             fscal            = felec;
 431
 432             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 433
 434             /* Update vectorial force */
 435             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 436             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 437             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 438
 439             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 440             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 441             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             /* Compute parameters for interactions between i and j atoms */
 448             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 449
 450             /* COULOMB ELECTROSTATICS */
 451             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 452             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 453
 454             /* Update potential sum for this i atom from the interaction with this j atom. */
 455             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 456             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 457
 458             fscal            = felec;
 459
 460             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 461
 462             /* Update vectorial force */
 463             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 464             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 465             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 466
 467             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 468             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 469             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 470
 471             /**************************
 472              * CALCULATE INTERACTIONS *
 473              **************************/
 474
 475             /* Compute parameters for interactions between i and j atoms */
 476             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 477
 478             /* COULOMB ELECTROSTATICS */
 479             velec            = _fjsp_mul_v2r8(qq30,rinv30);
 480             felec            = _fjsp_mul_v2r8(velec,rinvsq30);
 481
 482             /* Update potential sum for this i atom from the interaction with this j atom. */
 483             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 484             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 485
 486             fscal            = felec;
 487
 488             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 489
 490             /* Update vectorial force */
 491             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 492             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 493             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 494
 495             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 496             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 497             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 498
 499             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 500
 501             /* Inner loop uses 131 flops */
 502         }
 503
 504         /* End of innermost loop */
 505
 506         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 507                                               f+i_coord_offset,fshift+i_shift_offset);
 508
 509         ggid                        = gid[iidx];
 510         /* Update potential energies */
 511         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 512         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 513
 514         /* Increment number of inner iterations */
 515         inneriter                  += j_index_end - j_index_start;
 516
 517         /* Outer loop uses 26 flops */
 518     }
 519
 520     /* Increment number of outer iterations */
 521     outeriter        += nri;
 522
 523     /* Update outer/inner flops */
 524
 525     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*131);
 526 }
 527 /*
 528  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
 529  * Electrostatics interaction: Coulomb
 530  * VdW interaction:            LennardJones
 531  * Geometry:                   Water4-Particle
 532  * Calculate force/pot:        Force
 533  */
 534 void
 535 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
 536                     (t_nblist                    * gmx_restrict       nlist,
 537                      rvec                        * gmx_restrict          xx,
 538                      rvec                        * gmx_restrict          ff,
 539                      t_forcerec                  * gmx_restrict          fr,
 540                      t_mdatoms                   * gmx_restrict     mdatoms,
 541                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 542                      t_nrnb                      * gmx_restrict        nrnb)
 543 {
 544     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 545      * just 0 for non-waters.
 546      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 547      * jnr indices corresponding to data put in the four positions in the SIMD register.
 548      */
 549     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 550     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 551     int              jnrA,jnrB;
 552     int              j_coord_offsetA,j_coord_offsetB;
 553     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 554     real             rcutoff_scalar;
 555     real             *shiftvec,*fshift,*x,*f;
 556     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 557     int              vdwioffset0;
 558     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 559     int              vdwioffset1;
 560     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 561     int              vdwioffset2;
 562     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 563     int              vdwioffset3;
 564     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 565     int              vdwjidx0A,vdwjidx0B;
 566     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 567     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 568     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 569     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 570     _fjsp_v2r8       dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 571     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 572     real             *charge;
 573     int              nvdwtype;
 574     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 575     int              *vdwtype;
 576     real             *vdwparam;
 577     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 578     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 579     _fjsp_v2r8       itab_tmp;
 580     _fjsp_v2r8       dummy_mask,cutoff_mask;
 581     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 582     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 583     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 584
 585     x                = xx[0];
 586     f                = ff[0];
 587
 588     nri              = nlist->nri;
 589     iinr             = nlist->iinr;
 590     jindex           = nlist->jindex;
 591     jjnr             = nlist->jjnr;
 592     shiftidx         = nlist->shift;
 593     gid              = nlist->gid;
 594     shiftvec         = fr->shift_vec[0];
 595     fshift           = fr->fshift[0];
 596     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 597     charge           = mdatoms->chargeA;
 598     nvdwtype         = fr->ntype;
 599     vdwparam         = fr->nbfp;
 600     vdwtype          = mdatoms->typeA;
 601
 602     /* Setup water-specific parameters */
 603     inr              = nlist->iinr[0];
 604     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 605     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 606     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 607     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 608
 609     /* Avoid stupid compiler warnings */
 610     jnrA = jnrB = 0;
 611     j_coord_offsetA = 0;
 612     j_coord_offsetB = 0;
 613
 614     outeriter        = 0;
 615     inneriter        = 0;
 616
 617     /* Start outer loop over neighborlists */
 618     for(iidx=0; iidx<nri; iidx++)
 619     {
 620         /* Load shift vector for this list */
 621         i_shift_offset   = DIM*shiftidx[iidx];
 622
 623         /* Load limits for loop over neighbors */
 624         j_index_start    = jindex[iidx];
 625         j_index_end      = jindex[iidx+1];
 626
 627         /* Get outer coordinate index */
 628         inr              = iinr[iidx];
 629         i_coord_offset   = DIM*inr;
 630
 631         /* Load i particle coords and add shift vector */
 632         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 633                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 634
 635         fix0             = _fjsp_setzero_v2r8();
 636         fiy0             = _fjsp_setzero_v2r8();
 637         fiz0             = _fjsp_setzero_v2r8();
 638         fix1             = _fjsp_setzero_v2r8();
 639         fiy1             = _fjsp_setzero_v2r8();
 640         fiz1             = _fjsp_setzero_v2r8();
 641         fix2             = _fjsp_setzero_v2r8();
 642         fiy2             = _fjsp_setzero_v2r8();
 643         fiz2             = _fjsp_setzero_v2r8();
 644         fix3             = _fjsp_setzero_v2r8();
 645         fiy3             = _fjsp_setzero_v2r8();
 646         fiz3             = _fjsp_setzero_v2r8();
 647
 648         /* Start inner kernel loop */
 649         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 650         {
 651
 652             /* Get j neighbor index, and coordinate index */
 653             jnrA             = jjnr[jidx];
 654             jnrB             = jjnr[jidx+1];
 655             j_coord_offsetA  = DIM*jnrA;
 656             j_coord_offsetB  = DIM*jnrB;
 657
 658             /* load j atom coordinates */
 659             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 660                                               &jx0,&jy0,&jz0);
 661
 662             /* Calculate displacement vector */
 663             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 664             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 665             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 666             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 667             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 668             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 669             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 670             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 671             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 672             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 673             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 674             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 675
 676             /* Calculate squared distance and things based on it */
 677             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 678             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 679             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 680             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 681
 682             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 683             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 684             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 685
 686             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 687             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 688             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 689             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 690
 691             /* Load parameters for j particles */
 692             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 693             vdwjidx0A        = 2*vdwtype[jnrA+0];
 694             vdwjidx0B        = 2*vdwtype[jnrB+0];
 695
 696             fjx0             = _fjsp_setzero_v2r8();
 697             fjy0             = _fjsp_setzero_v2r8();
 698             fjz0             = _fjsp_setzero_v2r8();
 699
 700             /**************************
 701              * CALCULATE INTERACTIONS *
 702              **************************/
 703
 704             /* Compute parameters for interactions between i and j atoms */
 705             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 706                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 707
 708             /* LENNARD-JONES DISPERSION/REPULSION */
 709
 710             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 711             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 712
 713             fscal            = fvdw;
 714
 715             /* Update vectorial force */
 716             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 717             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 718             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 719
 720             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 721             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 722             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 723
 724             /**************************
 725              * CALCULATE INTERACTIONS *
 726              **************************/
 727
 728             /* Compute parameters for interactions between i and j atoms */
 729             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 730
 731             /* COULOMB ELECTROSTATICS */
 732             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 733             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 734
 735             fscal            = felec;
 736
 737             /* Update vectorial force */
 738             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 739             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 740             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 741
 742             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 743             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 744             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 745
 746             /**************************
 747              * CALCULATE INTERACTIONS *
 748              **************************/
 749
 750             /* Compute parameters for interactions between i and j atoms */
 751             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 752
 753             /* COULOMB ELECTROSTATICS */
 754             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 755             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 756
 757             fscal            = felec;
 758
 759             /* Update vectorial force */
 760             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 761             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 762             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 763
 764             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 765             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 766             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 767
 768             /**************************
 769              * CALCULATE INTERACTIONS *
 770              **************************/
 771
 772             /* Compute parameters for interactions between i and j atoms */
 773             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 774
 775             /* COULOMB ELECTROSTATICS */
 776             velec            = _fjsp_mul_v2r8(qq30,rinv30);
 777             felec            = _fjsp_mul_v2r8(velec,rinvsq30);
 778
 779             fscal            = felec;
 780
 781             /* Update vectorial force */
 782             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 783             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 784             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 785
 786             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 787             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 788             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 789
 790             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 791
 792             /* Inner loop uses 123 flops */
 793         }
 794
 795         if(jidx<j_index_end)
 796         {
 797
 798             jnrA             = jjnr[jidx];
 799             j_coord_offsetA  = DIM*jnrA;
 800
 801             /* load j atom coordinates */
 802             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 803                                               &jx0,&jy0,&jz0);
 804
 805             /* Calculate displacement vector */
 806             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 807             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 808             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 809             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 810             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 811             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 812             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 813             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 814             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 815             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 816             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 817             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 818
 819             /* Calculate squared distance and things based on it */
 820             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 821             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 822             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 823             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 824
 825             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 826             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 827             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 828
 829             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 830             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 831             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 832             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 833
 834             /* Load parameters for j particles */
 835             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 836             vdwjidx0A        = 2*vdwtype[jnrA+0];
 837
 838             fjx0             = _fjsp_setzero_v2r8();
 839             fjy0             = _fjsp_setzero_v2r8();
 840             fjz0             = _fjsp_setzero_v2r8();
 841
 842             /**************************
 843              * CALCULATE INTERACTIONS *
 844              **************************/
 845
 846             /* Compute parameters for interactions between i and j atoms */
 847             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 848
 849             /* LENNARD-JONES DISPERSION/REPULSION */
 850
 851             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 852             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 853
 854             fscal            = fvdw;
 855
 856             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 857
 858             /* Update vectorial force */
 859             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 860             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 861             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 862
 863             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 864             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 865             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 866
 867             /**************************
 868              * CALCULATE INTERACTIONS *
 869              **************************/
 870
 871             /* Compute parameters for interactions between i and j atoms */
 872             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 873
 874             /* COULOMB ELECTROSTATICS */
 875             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 876             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 877
 878             fscal            = felec;
 879
 880             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 881
 882             /* Update vectorial force */
 883             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 884             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 885             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 886
 887             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 888             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 889             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 890
 891             /**************************
 892              * CALCULATE INTERACTIONS *
 893              **************************/
 894
 895             /* Compute parameters for interactions between i and j atoms */
 896             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 897
 898             /* COULOMB ELECTROSTATICS */
 899             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 900             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 901
 902             fscal            = felec;
 903
 904             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 905
 906             /* Update vectorial force */
 907             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 908             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 909             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 910
 911             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 912             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 913             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             /* Compute parameters for interactions between i and j atoms */
 920             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 921
 922             /* COULOMB ELECTROSTATICS */
 923             velec            = _fjsp_mul_v2r8(qq30,rinv30);
 924             felec            = _fjsp_mul_v2r8(velec,rinvsq30);
 925
 926             fscal            = felec;
 927
 928             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 929
 930             /* Update vectorial force */
 931             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 932             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 933             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 934
 935             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 936             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 937             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 938
 939             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 940
 941             /* Inner loop uses 123 flops */
 942         }
 943
 944         /* End of innermost loop */
 945
 946         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 947                                               f+i_coord_offset,fshift+i_shift_offset);
 948
 949         /* Increment number of inner iterations */
 950         inneriter                  += j_index_end - j_index_start;
 951
 952         /* Outer loop uses 24 flops */
 953     }
 954
 955     /* Increment number of outer iterations */
 956     outeriter        += nri;
 957
 958     /* Update outer/inner flops */
 959
 960     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);
 961 }