src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRF_VdwLJ_GeomW4P1_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_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 "gromacs/simd/math_x86_sse2_double.h"
  48 #include "kernelutil_x86_sse2_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_sse2_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_sse2_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwioffset3;
  87     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  92     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  93     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  94     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  95     real             *charge;
  96     int              nvdwtype;
  97     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  98     int              *vdwtype;
  99     real             *vdwparam;
 100     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 101     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 102     __m128d          dummy_mask,cutoff_mask;
 103     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 104     __m128d          one     = _mm_set1_pd(1.0);
 105     __m128d          two     = _mm_set1_pd(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = _mm_set1_pd(fr->epsfac);
 118     charge           = mdatoms->chargeA;
 119     krf              = _mm_set1_pd(fr->ic->k_rf);
 120     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 121     crf              = _mm_set1_pd(fr->ic->c_rf);
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 129     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 130     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 131     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137
 138     outeriter        = 0;
 139     inneriter        = 0;
 140
 141     /* Start outer loop over neighborlists */
 142     for(iidx=0; iidx<nri; iidx++)
 143     {
 144         /* Load shift vector for this list */
 145         i_shift_offset   = DIM*shiftidx[iidx];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 157                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 158
 159         fix0             = _mm_setzero_pd();
 160         fiy0             = _mm_setzero_pd();
 161         fiz0             = _mm_setzero_pd();
 162         fix1             = _mm_setzero_pd();
 163         fiy1             = _mm_setzero_pd();
 164         fiz1             = _mm_setzero_pd();
 165         fix2             = _mm_setzero_pd();
 166         fiy2             = _mm_setzero_pd();
 167         fiz2             = _mm_setzero_pd();
 168         fix3             = _mm_setzero_pd();
 169         fiy3             = _mm_setzero_pd();
 170         fiz3             = _mm_setzero_pd();
 171
 172         /* Reset potential sums */
 173         velecsum         = _mm_setzero_pd();
 174         vvdwsum          = _mm_setzero_pd();
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 178         {
 179
 180             /* Get j neighbor index, and coordinate index */
 181             jnrA             = jjnr[jidx];
 182             jnrB             = jjnr[jidx+1];
 183             j_coord_offsetA  = DIM*jnrA;
 184             j_coord_offsetB  = DIM*jnrB;
 185
 186             /* load j atom coordinates */
 187             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 188                                               &jx0,&jy0,&jz0);
 189
 190             /* Calculate displacement vector */
 191             dx00             = _mm_sub_pd(ix0,jx0);
 192             dy00             = _mm_sub_pd(iy0,jy0);
 193             dz00             = _mm_sub_pd(iz0,jz0);
 194             dx10             = _mm_sub_pd(ix1,jx0);
 195             dy10             = _mm_sub_pd(iy1,jy0);
 196             dz10             = _mm_sub_pd(iz1,jz0);
 197             dx20             = _mm_sub_pd(ix2,jx0);
 198             dy20             = _mm_sub_pd(iy2,jy0);
 199             dz20             = _mm_sub_pd(iz2,jz0);
 200             dx30             = _mm_sub_pd(ix3,jx0);
 201             dy30             = _mm_sub_pd(iy3,jy0);
 202             dz30             = _mm_sub_pd(iz3,jz0);
 203
 204             /* Calculate squared distance and things based on it */
 205             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 206             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 207             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 208             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 209
 210             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 211             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 212             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 213
 214             rinvsq00         = gmx_mm_inv_pd(rsq00);
 215             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 216             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 217             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 218
 219             /* Load parameters for j particles */
 220             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 221             vdwjidx0A        = 2*vdwtype[jnrA+0];
 222             vdwjidx0B        = 2*vdwtype[jnrB+0];
 223
 224             fjx0             = _mm_setzero_pd();
 225             fjy0             = _mm_setzero_pd();
 226             fjz0             = _mm_setzero_pd();
 227
 228             /**************************
 229              * CALCULATE INTERACTIONS *
 230              **************************/
 231
 232             /* Compute parameters for interactions between i and j atoms */
 233             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 234                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 235
 236             /* LENNARD-JONES DISPERSION/REPULSION */
 237
 238             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 239             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 240             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 241             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 242             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 243
 244             /* Update potential sum for this i atom from the interaction with this j atom. */
 245             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 246
 247             fscal            = fvdw;
 248
 249             /* Calculate temporary vectorial force */
 250             tx               = _mm_mul_pd(fscal,dx00);
 251             ty               = _mm_mul_pd(fscal,dy00);
 252             tz               = _mm_mul_pd(fscal,dz00);
 253
 254             /* Update vectorial force */
 255             fix0             = _mm_add_pd(fix0,tx);
 256             fiy0             = _mm_add_pd(fiy0,ty);
 257             fiz0             = _mm_add_pd(fiz0,tz);
 258
 259             fjx0             = _mm_add_pd(fjx0,tx);
 260             fjy0             = _mm_add_pd(fjy0,ty);
 261             fjz0             = _mm_add_pd(fjz0,tz);
 262
 263             /**************************
 264              * CALCULATE INTERACTIONS *
 265              **************************/
 266
 267             /* Compute parameters for interactions between i and j atoms */
 268             qq10             = _mm_mul_pd(iq1,jq0);
 269
 270             /* REACTION-FIELD ELECTROSTATICS */
 271             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 272             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 273
 274             /* Update potential sum for this i atom from the interaction with this j atom. */
 275             velecsum         = _mm_add_pd(velecsum,velec);
 276
 277             fscal            = felec;
 278
 279             /* Calculate temporary vectorial force */
 280             tx               = _mm_mul_pd(fscal,dx10);
 281             ty               = _mm_mul_pd(fscal,dy10);
 282             tz               = _mm_mul_pd(fscal,dz10);
 283
 284             /* Update vectorial force */
 285             fix1             = _mm_add_pd(fix1,tx);
 286             fiy1             = _mm_add_pd(fiy1,ty);
 287             fiz1             = _mm_add_pd(fiz1,tz);
 288
 289             fjx0             = _mm_add_pd(fjx0,tx);
 290             fjy0             = _mm_add_pd(fjy0,ty);
 291             fjz0             = _mm_add_pd(fjz0,tz);
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             /* Compute parameters for interactions between i and j atoms */
 298             qq20             = _mm_mul_pd(iq2,jq0);
 299
 300             /* REACTION-FIELD ELECTROSTATICS */
 301             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 302             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 303
 304             /* Update potential sum for this i atom from the interaction with this j atom. */
 305             velecsum         = _mm_add_pd(velecsum,velec);
 306
 307             fscal            = felec;
 308
 309             /* Calculate temporary vectorial force */
 310             tx               = _mm_mul_pd(fscal,dx20);
 311             ty               = _mm_mul_pd(fscal,dy20);
 312             tz               = _mm_mul_pd(fscal,dz20);
 313
 314             /* Update vectorial force */
 315             fix2             = _mm_add_pd(fix2,tx);
 316             fiy2             = _mm_add_pd(fiy2,ty);
 317             fiz2             = _mm_add_pd(fiz2,tz);
 318
 319             fjx0             = _mm_add_pd(fjx0,tx);
 320             fjy0             = _mm_add_pd(fjy0,ty);
 321             fjz0             = _mm_add_pd(fjz0,tz);
 322
 323             /**************************
 324              * CALCULATE INTERACTIONS *
 325              **************************/
 326
 327             /* Compute parameters for interactions between i and j atoms */
 328             qq30             = _mm_mul_pd(iq3,jq0);
 329
 330             /* REACTION-FIELD ELECTROSTATICS */
 331             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
 332             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 333
 334             /* Update potential sum for this i atom from the interaction with this j atom. */
 335             velecsum         = _mm_add_pd(velecsum,velec);
 336
 337             fscal            = felec;
 338
 339             /* Calculate temporary vectorial force */
 340             tx               = _mm_mul_pd(fscal,dx30);
 341             ty               = _mm_mul_pd(fscal,dy30);
 342             tz               = _mm_mul_pd(fscal,dz30);
 343
 344             /* Update vectorial force */
 345             fix3             = _mm_add_pd(fix3,tx);
 346             fiy3             = _mm_add_pd(fiy3,ty);
 347             fiz3             = _mm_add_pd(fiz3,tz);
 348
 349             fjx0             = _mm_add_pd(fjx0,tx);
 350             fjy0             = _mm_add_pd(fjy0,ty);
 351             fjz0             = _mm_add_pd(fjz0,tz);
 352
 353             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 354
 355             /* Inner loop uses 131 flops */
 356         }
 357
 358         if(jidx<j_index_end)
 359         {
 360
 361             jnrA             = jjnr[jidx];
 362             j_coord_offsetA  = DIM*jnrA;
 363
 364             /* load j atom coordinates */
 365             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 366                                               &jx0,&jy0,&jz0);
 367
 368             /* Calculate displacement vector */
 369             dx00             = _mm_sub_pd(ix0,jx0);
 370             dy00             = _mm_sub_pd(iy0,jy0);
 371             dz00             = _mm_sub_pd(iz0,jz0);
 372             dx10             = _mm_sub_pd(ix1,jx0);
 373             dy10             = _mm_sub_pd(iy1,jy0);
 374             dz10             = _mm_sub_pd(iz1,jz0);
 375             dx20             = _mm_sub_pd(ix2,jx0);
 376             dy20             = _mm_sub_pd(iy2,jy0);
 377             dz20             = _mm_sub_pd(iz2,jz0);
 378             dx30             = _mm_sub_pd(ix3,jx0);
 379             dy30             = _mm_sub_pd(iy3,jy0);
 380             dz30             = _mm_sub_pd(iz3,jz0);
 381
 382             /* Calculate squared distance and things based on it */
 383             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 384             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 385             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 386             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 387
 388             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 389             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 390             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 391
 392             rinvsq00         = gmx_mm_inv_pd(rsq00);
 393             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 394             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 395             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 396
 397             /* Load parameters for j particles */
 398             jq0              = _mm_load_sd(charge+jnrA+0);
 399             vdwjidx0A        = 2*vdwtype[jnrA+0];
 400
 401             fjx0             = _mm_setzero_pd();
 402             fjy0             = _mm_setzero_pd();
 403             fjz0             = _mm_setzero_pd();
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             /* Compute parameters for interactions between i and j atoms */
 410             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 411
 412             /* LENNARD-JONES DISPERSION/REPULSION */
 413
 414             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 415             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 416             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 417             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 418             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 422             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 423
 424             fscal            = fvdw;
 425
 426             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 427
 428             /* Calculate temporary vectorial force */
 429             tx               = _mm_mul_pd(fscal,dx00);
 430             ty               = _mm_mul_pd(fscal,dy00);
 431             tz               = _mm_mul_pd(fscal,dz00);
 432
 433             /* Update vectorial force */
 434             fix0             = _mm_add_pd(fix0,tx);
 435             fiy0             = _mm_add_pd(fiy0,ty);
 436             fiz0             = _mm_add_pd(fiz0,tz);
 437
 438             fjx0             = _mm_add_pd(fjx0,tx);
 439             fjy0             = _mm_add_pd(fjy0,ty);
 440             fjz0             = _mm_add_pd(fjz0,tz);
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             /* Compute parameters for interactions between i and j atoms */
 447             qq10             = _mm_mul_pd(iq1,jq0);
 448
 449             /* REACTION-FIELD ELECTROSTATICS */
 450             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 451             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 452
 453             /* Update potential sum for this i atom from the interaction with this j atom. */
 454             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 455             velecsum         = _mm_add_pd(velecsum,velec);
 456
 457             fscal            = felec;
 458
 459             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 460
 461             /* Calculate temporary vectorial force */
 462             tx               = _mm_mul_pd(fscal,dx10);
 463             ty               = _mm_mul_pd(fscal,dy10);
 464             tz               = _mm_mul_pd(fscal,dz10);
 465
 466             /* Update vectorial force */
 467             fix1             = _mm_add_pd(fix1,tx);
 468             fiy1             = _mm_add_pd(fiy1,ty);
 469             fiz1             = _mm_add_pd(fiz1,tz);
 470
 471             fjx0             = _mm_add_pd(fjx0,tx);
 472             fjy0             = _mm_add_pd(fjy0,ty);
 473             fjz0             = _mm_add_pd(fjz0,tz);
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             /* Compute parameters for interactions between i and j atoms */
 480             qq20             = _mm_mul_pd(iq2,jq0);
 481
 482             /* REACTION-FIELD ELECTROSTATICS */
 483             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 484             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 485
 486             /* Update potential sum for this i atom from the interaction with this j atom. */
 487             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 488             velecsum         = _mm_add_pd(velecsum,velec);
 489
 490             fscal            = felec;
 491
 492             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 493
 494             /* Calculate temporary vectorial force */
 495             tx               = _mm_mul_pd(fscal,dx20);
 496             ty               = _mm_mul_pd(fscal,dy20);
 497             tz               = _mm_mul_pd(fscal,dz20);
 498
 499             /* Update vectorial force */
 500             fix2             = _mm_add_pd(fix2,tx);
 501             fiy2             = _mm_add_pd(fiy2,ty);
 502             fiz2             = _mm_add_pd(fiz2,tz);
 503
 504             fjx0             = _mm_add_pd(fjx0,tx);
 505             fjy0             = _mm_add_pd(fjy0,ty);
 506             fjz0             = _mm_add_pd(fjz0,tz);
 507
 508             /**************************
 509              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             /* Compute parameters for interactions between i and j atoms */
 513             qq30             = _mm_mul_pd(iq3,jq0);
 514
 515             /* REACTION-FIELD ELECTROSTATICS */
 516             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
 517             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 518
 519             /* Update potential sum for this i atom from the interaction with this j atom. */
 520             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 521             velecsum         = _mm_add_pd(velecsum,velec);
 522
 523             fscal            = felec;
 524
 525             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 526
 527             /* Calculate temporary vectorial force */
 528             tx               = _mm_mul_pd(fscal,dx30);
 529             ty               = _mm_mul_pd(fscal,dy30);
 530             tz               = _mm_mul_pd(fscal,dz30);
 531
 532             /* Update vectorial force */
 533             fix3             = _mm_add_pd(fix3,tx);
 534             fiy3             = _mm_add_pd(fiy3,ty);
 535             fiz3             = _mm_add_pd(fiz3,tz);
 536
 537             fjx0             = _mm_add_pd(fjx0,tx);
 538             fjy0             = _mm_add_pd(fjy0,ty);
 539             fjz0             = _mm_add_pd(fjz0,tz);
 540
 541             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 542
 543             /* Inner loop uses 131 flops */
 544         }
 545
 546         /* End of innermost loop */
 547
 548         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 549                                               f+i_coord_offset,fshift+i_shift_offset);
 550
 551         ggid                        = gid[iidx];
 552         /* Update potential energies */
 553         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 554         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 555
 556         /* Increment number of inner iterations */
 557         inneriter                  += j_index_end - j_index_start;
 558
 559         /* Outer loop uses 26 flops */
 560     }
 561
 562     /* Increment number of outer iterations */
 563     outeriter        += nri;
 564
 565     /* Update outer/inner flops */
 566
 567     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*131);
 568 }
 569 /*
 570  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse2_double
 571  * Electrostatics interaction: ReactionField
 572  * VdW interaction:            LennardJones
 573  * Geometry:                   Water4-Particle
 574  * Calculate force/pot:        Force
 575  */
 576 void
 577 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse2_double
 578                     (t_nblist                    * gmx_restrict       nlist,
 579                      rvec                        * gmx_restrict          xx,
 580                      rvec                        * gmx_restrict          ff,
 581                      t_forcerec                  * gmx_restrict          fr,
 582                      t_mdatoms                   * gmx_restrict     mdatoms,
 583                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 584                      t_nrnb                      * gmx_restrict        nrnb)
 585 {
 586     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 587      * just 0 for non-waters.
 588      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 589      * jnr indices corresponding to data put in the four positions in the SIMD register.
 590      */
 591     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 592     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 593     int              jnrA,jnrB;
 594     int              j_coord_offsetA,j_coord_offsetB;
 595     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 596     real             rcutoff_scalar;
 597     real             *shiftvec,*fshift,*x,*f;
 598     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 599     int              vdwioffset0;
 600     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 601     int              vdwioffset1;
 602     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 603     int              vdwioffset2;
 604     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 605     int              vdwioffset3;
 606     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 607     int              vdwjidx0A,vdwjidx0B;
 608     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 609     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 610     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 611     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 612     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 613     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 614     real             *charge;
 615     int              nvdwtype;
 616     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 617     int              *vdwtype;
 618     real             *vdwparam;
 619     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 620     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 621     __m128d          dummy_mask,cutoff_mask;
 622     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 623     __m128d          one     = _mm_set1_pd(1.0);
 624     __m128d          two     = _mm_set1_pd(2.0);
 625     x                = xx[0];
 626     f                = ff[0];
 627
 628     nri              = nlist->nri;
 629     iinr             = nlist->iinr;
 630     jindex           = nlist->jindex;
 631     jjnr             = nlist->jjnr;
 632     shiftidx         = nlist->shift;
 633     gid              = nlist->gid;
 634     shiftvec         = fr->shift_vec[0];
 635     fshift           = fr->fshift[0];
 636     facel            = _mm_set1_pd(fr->epsfac);
 637     charge           = mdatoms->chargeA;
 638     krf              = _mm_set1_pd(fr->ic->k_rf);
 639     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 640     crf              = _mm_set1_pd(fr->ic->c_rf);
 641     nvdwtype         = fr->ntype;
 642     vdwparam         = fr->nbfp;
 643     vdwtype          = mdatoms->typeA;
 644
 645     /* Setup water-specific parameters */
 646     inr              = nlist->iinr[0];
 647     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 648     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 649     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 650     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 651
 652     /* Avoid stupid compiler warnings */
 653     jnrA = jnrB = 0;
 654     j_coord_offsetA = 0;
 655     j_coord_offsetB = 0;
 656
 657     outeriter        = 0;
 658     inneriter        = 0;
 659
 660     /* Start outer loop over neighborlists */
 661     for(iidx=0; iidx<nri; iidx++)
 662     {
 663         /* Load shift vector for this list */
 664         i_shift_offset   = DIM*shiftidx[iidx];
 665
 666         /* Load limits for loop over neighbors */
 667         j_index_start    = jindex[iidx];
 668         j_index_end      = jindex[iidx+1];
 669
 670         /* Get outer coordinate index */
 671         inr              = iinr[iidx];
 672         i_coord_offset   = DIM*inr;
 673
 674         /* Load i particle coords and add shift vector */
 675         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 676                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 677
 678         fix0             = _mm_setzero_pd();
 679         fiy0             = _mm_setzero_pd();
 680         fiz0             = _mm_setzero_pd();
 681         fix1             = _mm_setzero_pd();
 682         fiy1             = _mm_setzero_pd();
 683         fiz1             = _mm_setzero_pd();
 684         fix2             = _mm_setzero_pd();
 685         fiy2             = _mm_setzero_pd();
 686         fiz2             = _mm_setzero_pd();
 687         fix3             = _mm_setzero_pd();
 688         fiy3             = _mm_setzero_pd();
 689         fiz3             = _mm_setzero_pd();
 690
 691         /* Start inner kernel loop */
 692         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 693         {
 694
 695             /* Get j neighbor index, and coordinate index */
 696             jnrA             = jjnr[jidx];
 697             jnrB             = jjnr[jidx+1];
 698             j_coord_offsetA  = DIM*jnrA;
 699             j_coord_offsetB  = DIM*jnrB;
 700
 701             /* load j atom coordinates */
 702             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 703                                               &jx0,&jy0,&jz0);
 704
 705             /* Calculate displacement vector */
 706             dx00             = _mm_sub_pd(ix0,jx0);
 707             dy00             = _mm_sub_pd(iy0,jy0);
 708             dz00             = _mm_sub_pd(iz0,jz0);
 709             dx10             = _mm_sub_pd(ix1,jx0);
 710             dy10             = _mm_sub_pd(iy1,jy0);
 711             dz10             = _mm_sub_pd(iz1,jz0);
 712             dx20             = _mm_sub_pd(ix2,jx0);
 713             dy20             = _mm_sub_pd(iy2,jy0);
 714             dz20             = _mm_sub_pd(iz2,jz0);
 715             dx30             = _mm_sub_pd(ix3,jx0);
 716             dy30             = _mm_sub_pd(iy3,jy0);
 717             dz30             = _mm_sub_pd(iz3,jz0);
 718
 719             /* Calculate squared distance and things based on it */
 720             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 721             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 722             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 723             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 724
 725             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 726             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 727             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 728
 729             rinvsq00         = gmx_mm_inv_pd(rsq00);
 730             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 731             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 732             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 733
 734             /* Load parameters for j particles */
 735             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 736             vdwjidx0A        = 2*vdwtype[jnrA+0];
 737             vdwjidx0B        = 2*vdwtype[jnrB+0];
 738
 739             fjx0             = _mm_setzero_pd();
 740             fjy0             = _mm_setzero_pd();
 741             fjz0             = _mm_setzero_pd();
 742
 743             /**************************
 744              * CALCULATE INTERACTIONS *
 745              **************************/
 746
 747             /* Compute parameters for interactions between i and j atoms */
 748             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 749                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 750
 751             /* LENNARD-JONES DISPERSION/REPULSION */
 752
 753             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 754             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 755
 756             fscal            = fvdw;
 757
 758             /* Calculate temporary vectorial force */
 759             tx               = _mm_mul_pd(fscal,dx00);
 760             ty               = _mm_mul_pd(fscal,dy00);
 761             tz               = _mm_mul_pd(fscal,dz00);
 762
 763             /* Update vectorial force */
 764             fix0             = _mm_add_pd(fix0,tx);
 765             fiy0             = _mm_add_pd(fiy0,ty);
 766             fiz0             = _mm_add_pd(fiz0,tz);
 767
 768             fjx0             = _mm_add_pd(fjx0,tx);
 769             fjy0             = _mm_add_pd(fjy0,ty);
 770             fjz0             = _mm_add_pd(fjz0,tz);
 771
 772             /**************************
 773              * CALCULATE INTERACTIONS *
 774              **************************/
 775
 776             /* Compute parameters for interactions between i and j atoms */
 777             qq10             = _mm_mul_pd(iq1,jq0);
 778
 779             /* REACTION-FIELD ELECTROSTATICS */
 780             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 781
 782             fscal            = felec;
 783
 784             /* Calculate temporary vectorial force */
 785             tx               = _mm_mul_pd(fscal,dx10);
 786             ty               = _mm_mul_pd(fscal,dy10);
 787             tz               = _mm_mul_pd(fscal,dz10);
 788
 789             /* Update vectorial force */
 790             fix1             = _mm_add_pd(fix1,tx);
 791             fiy1             = _mm_add_pd(fiy1,ty);
 792             fiz1             = _mm_add_pd(fiz1,tz);
 793
 794             fjx0             = _mm_add_pd(fjx0,tx);
 795             fjy0             = _mm_add_pd(fjy0,ty);
 796             fjz0             = _mm_add_pd(fjz0,tz);
 797
 798             /**************************
 799              * CALCULATE INTERACTIONS *
 800              **************************/
 801
 802             /* Compute parameters for interactions between i and j atoms */
 803             qq20             = _mm_mul_pd(iq2,jq0);
 804
 805             /* REACTION-FIELD ELECTROSTATICS */
 806             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 807
 808             fscal            = felec;
 809
 810             /* Calculate temporary vectorial force */
 811             tx               = _mm_mul_pd(fscal,dx20);
 812             ty               = _mm_mul_pd(fscal,dy20);
 813             tz               = _mm_mul_pd(fscal,dz20);
 814
 815             /* Update vectorial force */
 816             fix2             = _mm_add_pd(fix2,tx);
 817             fiy2             = _mm_add_pd(fiy2,ty);
 818             fiz2             = _mm_add_pd(fiz2,tz);
 819
 820             fjx0             = _mm_add_pd(fjx0,tx);
 821             fjy0             = _mm_add_pd(fjy0,ty);
 822             fjz0             = _mm_add_pd(fjz0,tz);
 823
 824             /**************************
 825              * CALCULATE INTERACTIONS *
 826              **************************/
 827
 828             /* Compute parameters for interactions between i and j atoms */
 829             qq30             = _mm_mul_pd(iq3,jq0);
 830
 831             /* REACTION-FIELD ELECTROSTATICS */
 832             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 833
 834             fscal            = felec;
 835
 836             /* Calculate temporary vectorial force */
 837             tx               = _mm_mul_pd(fscal,dx30);
 838             ty               = _mm_mul_pd(fscal,dy30);
 839             tz               = _mm_mul_pd(fscal,dz30);
 840
 841             /* Update vectorial force */
 842             fix3             = _mm_add_pd(fix3,tx);
 843             fiy3             = _mm_add_pd(fiy3,ty);
 844             fiz3             = _mm_add_pd(fiz3,tz);
 845
 846             fjx0             = _mm_add_pd(fjx0,tx);
 847             fjy0             = _mm_add_pd(fjy0,ty);
 848             fjz0             = _mm_add_pd(fjz0,tz);
 849
 850             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 851
 852             /* Inner loop uses 111 flops */
 853         }
 854
 855         if(jidx<j_index_end)
 856         {
 857
 858             jnrA             = jjnr[jidx];
 859             j_coord_offsetA  = DIM*jnrA;
 860
 861             /* load j atom coordinates */
 862             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 863                                               &jx0,&jy0,&jz0);
 864
 865             /* Calculate displacement vector */
 866             dx00             = _mm_sub_pd(ix0,jx0);
 867             dy00             = _mm_sub_pd(iy0,jy0);
 868             dz00             = _mm_sub_pd(iz0,jz0);
 869             dx10             = _mm_sub_pd(ix1,jx0);
 870             dy10             = _mm_sub_pd(iy1,jy0);
 871             dz10             = _mm_sub_pd(iz1,jz0);
 872             dx20             = _mm_sub_pd(ix2,jx0);
 873             dy20             = _mm_sub_pd(iy2,jy0);
 874             dz20             = _mm_sub_pd(iz2,jz0);
 875             dx30             = _mm_sub_pd(ix3,jx0);
 876             dy30             = _mm_sub_pd(iy3,jy0);
 877             dz30             = _mm_sub_pd(iz3,jz0);
 878
 879             /* Calculate squared distance and things based on it */
 880             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 881             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 882             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 883             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 884
 885             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 886             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 887             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 888
 889             rinvsq00         = gmx_mm_inv_pd(rsq00);
 890             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 891             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 892             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 893
 894             /* Load parameters for j particles */
 895             jq0              = _mm_load_sd(charge+jnrA+0);
 896             vdwjidx0A        = 2*vdwtype[jnrA+0];
 897
 898             fjx0             = _mm_setzero_pd();
 899             fjy0             = _mm_setzero_pd();
 900             fjz0             = _mm_setzero_pd();
 901
 902             /**************************
 903              * CALCULATE INTERACTIONS *
 904              **************************/
 905
 906             /* Compute parameters for interactions between i and j atoms */
 907             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 908
 909             /* LENNARD-JONES DISPERSION/REPULSION */
 910
 911             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 912             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 913
 914             fscal            = fvdw;
 915
 916             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 917
 918             /* Calculate temporary vectorial force */
 919             tx               = _mm_mul_pd(fscal,dx00);
 920             ty               = _mm_mul_pd(fscal,dy00);
 921             tz               = _mm_mul_pd(fscal,dz00);
 922
 923             /* Update vectorial force */
 924             fix0             = _mm_add_pd(fix0,tx);
 925             fiy0             = _mm_add_pd(fiy0,ty);
 926             fiz0             = _mm_add_pd(fiz0,tz);
 927
 928             fjx0             = _mm_add_pd(fjx0,tx);
 929             fjy0             = _mm_add_pd(fjy0,ty);
 930             fjz0             = _mm_add_pd(fjz0,tz);
 931
 932             /**************************
 933              * CALCULATE INTERACTIONS *
 934              **************************/
 935
 936             /* Compute parameters for interactions between i and j atoms */
 937             qq10             = _mm_mul_pd(iq1,jq0);
 938
 939             /* REACTION-FIELD ELECTROSTATICS */
 940             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 941
 942             fscal            = felec;
 943
 944             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 945
 946             /* Calculate temporary vectorial force */
 947             tx               = _mm_mul_pd(fscal,dx10);
 948             ty               = _mm_mul_pd(fscal,dy10);
 949             tz               = _mm_mul_pd(fscal,dz10);
 950
 951             /* Update vectorial force */
 952             fix1             = _mm_add_pd(fix1,tx);
 953             fiy1             = _mm_add_pd(fiy1,ty);
 954             fiz1             = _mm_add_pd(fiz1,tz);
 955
 956             fjx0             = _mm_add_pd(fjx0,tx);
 957             fjy0             = _mm_add_pd(fjy0,ty);
 958             fjz0             = _mm_add_pd(fjz0,tz);
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             /* Compute parameters for interactions between i and j atoms */
 965             qq20             = _mm_mul_pd(iq2,jq0);
 966
 967             /* REACTION-FIELD ELECTROSTATICS */
 968             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 969
 970             fscal            = felec;
 971
 972             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 973
 974             /* Calculate temporary vectorial force */
 975             tx               = _mm_mul_pd(fscal,dx20);
 976             ty               = _mm_mul_pd(fscal,dy20);
 977             tz               = _mm_mul_pd(fscal,dz20);
 978
 979             /* Update vectorial force */
 980             fix2             = _mm_add_pd(fix2,tx);
 981             fiy2             = _mm_add_pd(fiy2,ty);
 982             fiz2             = _mm_add_pd(fiz2,tz);
 983
 984             fjx0             = _mm_add_pd(fjx0,tx);
 985             fjy0             = _mm_add_pd(fjy0,ty);
 986             fjz0             = _mm_add_pd(fjz0,tz);
 987
 988             /**************************
 989              * CALCULATE INTERACTIONS *
 990              **************************/
 991
 992             /* Compute parameters for interactions between i and j atoms */
 993             qq30             = _mm_mul_pd(iq3,jq0);
 994
 995             /* REACTION-FIELD ELECTROSTATICS */
 996             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 997
 998             fscal            = felec;
 999
1000             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1001
1002             /* Calculate temporary vectorial force */
1003             tx               = _mm_mul_pd(fscal,dx30);
1004             ty               = _mm_mul_pd(fscal,dy30);
1005             tz               = _mm_mul_pd(fscal,dz30);
1006
1007             /* Update vectorial force */
1008             fix3             = _mm_add_pd(fix3,tx);
1009             fiy3             = _mm_add_pd(fiy3,ty);
1010             fiz3             = _mm_add_pd(fiz3,tz);
1011
1012             fjx0             = _mm_add_pd(fjx0,tx);
1013             fjy0             = _mm_add_pd(fjy0,ty);
1014             fjz0             = _mm_add_pd(fjz0,tz);
1015
1016             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1017
1018             /* Inner loop uses 111 flops */
1019         }
1020
1021         /* End of innermost loop */
1022
1023         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1024                                               f+i_coord_offset,fshift+i_shift_offset);
1025
1026         /* Increment number of inner iterations */
1027         inneriter                  += j_index_end - j_index_start;
1028
1029         /* Outer loop uses 24 flops */
1030     }
1031
1032     /* Increment number of outer iterations */
1033     outeriter        += nri;
1034
1035     /* Update outer/inner flops */
1036
1037     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*111);
1038 }