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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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
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  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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_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     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 121     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 122     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 123     nvdwtype         = fr->ntype;
 124     vdwparam         = fr->nbfp;
 125     vdwtype          = mdatoms->typeA;
 126
 127     /* Setup water-specific parameters */
 128     inr              = nlist->iinr[0];
 129     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 130     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 131     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 132     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 133
 134     /* Avoid stupid compiler warnings */
 135     jnrA = jnrB = 0;
 136     j_coord_offsetA = 0;
 137     j_coord_offsetB = 0;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     /* Start outer loop over neighborlists */
 143     for(iidx=0; iidx<nri; iidx++)
 144     {
 145         /* Load shift vector for this list */
 146         i_shift_offset   = DIM*shiftidx[iidx];
 147
 148         /* Load limits for loop over neighbors */
 149         j_index_start    = jindex[iidx];
 150         j_index_end      = jindex[iidx+1];
 151
 152         /* Get outer coordinate index */
 153         inr              = iinr[iidx];
 154         i_coord_offset   = DIM*inr;
 155
 156         /* Load i particle coords and add shift vector */
 157         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 158                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 159
 160         fix0             = _fjsp_setzero_v2r8();
 161         fiy0             = _fjsp_setzero_v2r8();
 162         fiz0             = _fjsp_setzero_v2r8();
 163         fix1             = _fjsp_setzero_v2r8();
 164         fiy1             = _fjsp_setzero_v2r8();
 165         fiz1             = _fjsp_setzero_v2r8();
 166         fix2             = _fjsp_setzero_v2r8();
 167         fiy2             = _fjsp_setzero_v2r8();
 168         fiz2             = _fjsp_setzero_v2r8();
 169         fix3             = _fjsp_setzero_v2r8();
 170         fiy3             = _fjsp_setzero_v2r8();
 171         fiz3             = _fjsp_setzero_v2r8();
 172
 173         /* Reset potential sums */
 174         velecsum         = _fjsp_setzero_v2r8();
 175         vvdwsum          = _fjsp_setzero_v2r8();
 176
 177         /* Start inner kernel loop */
 178         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 179         {
 180
 181             /* Get j neighbor index, and coordinate index */
 182             jnrA             = jjnr[jidx];
 183             jnrB             = jjnr[jidx+1];
 184             j_coord_offsetA  = DIM*jnrA;
 185             j_coord_offsetB  = DIM*jnrB;
 186
 187             /* load j atom coordinates */
 188             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 189                                               &jx0,&jy0,&jz0);
 190
 191             /* Calculate displacement vector */
 192             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 193             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 194             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 195             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 196             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 197             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 198             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 199             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 200             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 201             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 202             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 203             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 204
 205             /* Calculate squared distance and things based on it */
 206             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 207             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 208             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 209             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 210
 211             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 212             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 213             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 214
 215             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 216             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 217             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 218             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 219
 220             /* Load parameters for j particles */
 221             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 222             vdwjidx0A        = 2*vdwtype[jnrA+0];
 223             vdwjidx0B        = 2*vdwtype[jnrB+0];
 224
 225             fjx0             = _fjsp_setzero_v2r8();
 226             fjy0             = _fjsp_setzero_v2r8();
 227             fjz0             = _fjsp_setzero_v2r8();
 228
 229             /**************************
 230              * CALCULATE INTERACTIONS *
 231              **************************/
 232
 233             /* Compute parameters for interactions between i and j atoms */
 234             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 235                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 236
 237             /* LENNARD-JONES DISPERSION/REPULSION */
 238
 239             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 240             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 241             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 242             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 243             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 244
 245             /* Update potential sum for this i atom from the interaction with this j atom. */
 246             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 247
 248             fscal            = fvdw;
 249
 250             /* Update vectorial force */
 251             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 252             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 253             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 254
 255             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 256             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 257             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 258
 259             /**************************
 260              * CALCULATE INTERACTIONS *
 261              **************************/
 262
 263             /* Compute parameters for interactions between i and j atoms */
 264             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 265
 266             /* REACTION-FIELD ELECTROSTATICS */
 267             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 268             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 269
 270             /* Update potential sum for this i atom from the interaction with this j atom. */
 271             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 272
 273             fscal            = felec;
 274
 275             /* Update vectorial force */
 276             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 277             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 278             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 279
 280             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 281             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 282             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 283
 284             /**************************
 285              * CALCULATE INTERACTIONS *
 286              **************************/
 287
 288             /* Compute parameters for interactions between i and j atoms */
 289             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 290
 291             /* REACTION-FIELD ELECTROSTATICS */
 292             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 293             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 294
 295             /* Update potential sum for this i atom from the interaction with this j atom. */
 296             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 297
 298             fscal            = felec;
 299
 300             /* Update vectorial force */
 301             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 302             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 303             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 304
 305             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 306             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 307             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 308
 309             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             /* Compute parameters for interactions between i and j atoms */
 314             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 315
 316             /* REACTION-FIELD ELECTROSTATICS */
 317             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq30,rinv30),crf));
 318             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 319
 320             /* Update potential sum for this i atom from the interaction with this j atom. */
 321             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 322
 323             fscal            = felec;
 324
 325             /* Update vectorial force */
 326             fix3             = _fjsp_madd_v2r8(dx30,fscal,fix3);
 327             fiy3             = _fjsp_madd_v2r8(dy30,fscal,fiy3);
 328             fiz3             = _fjsp_madd_v2r8(dz30,fscal,fiz3);
 329
 330             fjx0             = _fjsp_madd_v2r8(dx30,fscal,fjx0);
 331             fjy0             = _fjsp_madd_v2r8(dy30,fscal,fjy0);
 332             fjz0             = _fjsp_madd_v2r8(dz30,fscal,fjz0);
 333
 334             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 335
 336             /* Inner loop uses 143 flops */
 337         }
 338
 339         if(jidx<j_index_end)
 340         {
 341
 342             jnrA             = jjnr[jidx];
 343             j_coord_offsetA  = DIM*jnrA;
 344
 345             /* load j atom coordinates */
 346             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 347                                               &jx0,&jy0,&jz0);
 348
 349             /* Calculate displacement vector */
 350             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 351             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 352             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 353             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 354             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 355             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 356             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 357             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 358             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 359             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 360             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 361             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 362
 363             /* Calculate squared distance and things based on it */
 364             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 365             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 366             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 367             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 368
 369             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 370             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 371             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 372
 373             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 374             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 375             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 376             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 377
 378             /* Load parameters for j particles */
 379             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 380             vdwjidx0A        = 2*vdwtype[jnrA+0];
 381
 382             fjx0             = _fjsp_setzero_v2r8();
 383             fjy0             = _fjsp_setzero_v2r8();
 384             fjz0             = _fjsp_setzero_v2r8();
 385
 386             /**************************
 387              * CALCULATE INTERACTIONS *
 388              **************************/
 389
 390             /* Compute parameters for interactions between i and j atoms */
 391             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&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             /* REACTION-FIELD ELECTROSTATICS */
 426             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 427             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 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             /* REACTION-FIELD ELECTROSTATICS */
 454             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 455             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 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             /* REACTION-FIELD ELECTROSTATICS */
 482             velec            = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq30,rinv30),crf));
 483             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 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 143 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*143);
 529 }
 530 /*
 531  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
 532  * Electrostatics interaction: ReactionField
 533  * VdW interaction:            LennardJones
 534  * Geometry:                   Water4-Particle
 535  * Calculate force/pot:        Force
 536  */
 537 void
 538 nb_kernel_ElecRF_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     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 602     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 603     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 604     nvdwtype         = fr->ntype;
 605     vdwparam         = fr->nbfp;
 606     vdwtype          = mdatoms->typeA;
 607
 608     /* Setup water-specific parameters */
 609     inr              = nlist->iinr[0];
 610     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 611     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 612     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 613     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 614
 615     /* Avoid stupid compiler warnings */
 616     jnrA = jnrB = 0;
 617     j_coord_offsetA = 0;
 618     j_coord_offsetB = 0;
 619
 620     outeriter        = 0;
 621     inneriter        = 0;
 622
 623     /* Start outer loop over neighborlists */
 624     for(iidx=0; iidx<nri; iidx++)
 625     {
 626         /* Load shift vector for this list */
 627         i_shift_offset   = DIM*shiftidx[iidx];
 628
 629         /* Load limits for loop over neighbors */
 630         j_index_start    = jindex[iidx];
 631         j_index_end      = jindex[iidx+1];
 632
 633         /* Get outer coordinate index */
 634         inr              = iinr[iidx];
 635         i_coord_offset   = DIM*inr;
 636
 637         /* Load i particle coords and add shift vector */
 638         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 639                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 640
 641         fix0             = _fjsp_setzero_v2r8();
 642         fiy0             = _fjsp_setzero_v2r8();
 643         fiz0             = _fjsp_setzero_v2r8();
 644         fix1             = _fjsp_setzero_v2r8();
 645         fiy1             = _fjsp_setzero_v2r8();
 646         fiz1             = _fjsp_setzero_v2r8();
 647         fix2             = _fjsp_setzero_v2r8();
 648         fiy2             = _fjsp_setzero_v2r8();
 649         fiz2             = _fjsp_setzero_v2r8();
 650         fix3             = _fjsp_setzero_v2r8();
 651         fiy3             = _fjsp_setzero_v2r8();
 652         fiz3             = _fjsp_setzero_v2r8();
 653
 654         /* Start inner kernel loop */
 655         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 656         {
 657
 658             /* Get j neighbor index, and coordinate index */
 659             jnrA             = jjnr[jidx];
 660             jnrB             = jjnr[jidx+1];
 661             j_coord_offsetA  = DIM*jnrA;
 662             j_coord_offsetB  = DIM*jnrB;
 663
 664             /* load j atom coordinates */
 665             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 666                                               &jx0,&jy0,&jz0);
 667
 668             /* Calculate displacement vector */
 669             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 670             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 671             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 672             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 673             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 674             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 675             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 676             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 677             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 678             dx30             = _fjsp_sub_v2r8(ix3,jx0);
 679             dy30             = _fjsp_sub_v2r8(iy3,jy0);
 680             dz30             = _fjsp_sub_v2r8(iz3,jz0);
 681
 682             /* Calculate squared distance and things based on it */
 683             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 684             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 685             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 686             rsq30            = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
 687
 688             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 689             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 690             rinv30           = gmx_fjsp_invsqrt_v2r8(rsq30);
 691
 692             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 693             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 694             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 695             rinvsq30         = _fjsp_mul_v2r8(rinv30,rinv30);
 696
 697             /* Load parameters for j particles */
 698             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 699             vdwjidx0A        = 2*vdwtype[jnrA+0];
 700             vdwjidx0B        = 2*vdwtype[jnrB+0];
 701
 702             fjx0             = _fjsp_setzero_v2r8();
 703             fjy0             = _fjsp_setzero_v2r8();
 704             fjz0             = _fjsp_setzero_v2r8();
 705
 706             /**************************
 707              * CALCULATE INTERACTIONS *
 708              **************************/
 709
 710             /* Compute parameters for interactions between i and j atoms */
 711             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 712                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 713
 714             /* LENNARD-JONES DISPERSION/REPULSION */
 715
 716             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 717             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 718
 719             fscal            = fvdw;
 720
 721             /* Update vectorial force */
 722             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 723             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 724             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 725
 726             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 727             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 728             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 729
 730             /**************************
 731              * CALCULATE INTERACTIONS *
 732              **************************/
 733
 734             /* Compute parameters for interactions between i and j atoms */
 735             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 736
 737             /* REACTION-FIELD ELECTROSTATICS */
 738             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 739
 740             fscal            = felec;
 741
 742             /* Update vectorial force */
 743             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 744             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 745             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 746
 747             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 748             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 749             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 750
 751             /**************************
 752              * CALCULATE INTERACTIONS *
 753              **************************/
 754
 755             /* Compute parameters for interactions between i and j atoms */
 756             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 757
 758             /* REACTION-FIELD ELECTROSTATICS */
 759             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 760
 761             fscal            = felec;
 762
 763             /* Update vectorial force */
 764             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 765             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 766             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 767
 768             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 769             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 770             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 771
 772             /**************************
 773              * CALCULATE INTERACTIONS *
 774              **************************/
 775
 776             /* Compute parameters for interactions between i and j atoms */
 777             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 778
 779             /* REACTION-FIELD ELECTROSTATICS */
 780             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 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_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 851
 852             /* LENNARD-JONES DISPERSION/REPULSION */
 853
 854             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 855             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 856
 857             fscal            = fvdw;
 858
 859             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 860
 861             /* Update vectorial force */
 862             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 863             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 864             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 865
 866             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 867             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 868             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 869
 870             /**************************
 871              * CALCULATE INTERACTIONS *
 872              **************************/
 873
 874             /* Compute parameters for interactions between i and j atoms */
 875             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 876
 877             /* REACTION-FIELD ELECTROSTATICS */
 878             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 879
 880             fscal            = felec;
 881
 882             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 883
 884             /* Update vectorial force */
 885             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 886             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 887             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 888
 889             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 890             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 891             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 892
 893             /**************************
 894              * CALCULATE INTERACTIONS *
 895              **************************/
 896
 897             /* Compute parameters for interactions between i and j atoms */
 898             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 899
 900             /* REACTION-FIELD ELECTROSTATICS */
 901             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 902
 903             fscal            = felec;
 904
 905             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 906
 907             /* Update vectorial force */
 908             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 909             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 910             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 911
 912             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 913             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 914             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 915
 916             /**************************
 917              * CALCULATE INTERACTIONS *
 918              **************************/
 919
 920             /* Compute parameters for interactions between i and j atoms */
 921             qq30             = _fjsp_mul_v2r8(iq3,jq0);
 922
 923             /* REACTION-FIELD ELECTROSTATICS */
 924             felec            = _fjsp_mul_v2r8(qq30,_fjsp_msub_v2r8(rinv30,rinvsq30,krf2));
 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 }