src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRF_VdwLJ_GeomW3P1_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_sse2_single.h"
  50 #include "kernelutil_x86_sse2_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sse2_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sse2_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  96     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 103     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 104     __m128           dummy_mask,cutoff_mask;
 105     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 106     __m128           one     = _mm_set1_ps(1.0);
 107     __m128           two     = _mm_set1_ps(2.0);
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = _mm_set1_ps(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     krf              = _mm_set1_ps(fr->ic->k_rf);
 122     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 123     crf              = _mm_set1_ps(fr->ic->c_rf);
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 131     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 132     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135     /* Avoid stupid compiler warnings */
 136     jnrA = jnrB = jnrC = jnrD = 0;
 137     j_coord_offsetA = 0;
 138     j_coord_offsetB = 0;
 139     j_coord_offsetC = 0;
 140     j_coord_offsetD = 0;
 141
 142     outeriter        = 0;
 143     inneriter        = 0;
 144
 145     for(iidx=0;iidx<4*DIM;iidx++)
 146     {
 147         scratch[iidx] = 0.0;
 148     }
 149
 150     /* Start outer loop over neighborlists */
 151     for(iidx=0; iidx<nri; iidx++)
 152     {
 153         /* Load shift vector for this list */
 154         i_shift_offset   = DIM*shiftidx[iidx];
 155
 156         /* Load limits for loop over neighbors */
 157         j_index_start    = jindex[iidx];
 158         j_index_end      = jindex[iidx+1];
 159
 160         /* Get outer coordinate index */
 161         inr              = iinr[iidx];
 162         i_coord_offset   = DIM*inr;
 163
 164         /* Load i particle coords and add shift vector */
 165         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 166                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 167
 168         fix0             = _mm_setzero_ps();
 169         fiy0             = _mm_setzero_ps();
 170         fiz0             = _mm_setzero_ps();
 171         fix1             = _mm_setzero_ps();
 172         fiy1             = _mm_setzero_ps();
 173         fiz1             = _mm_setzero_ps();
 174         fix2             = _mm_setzero_ps();
 175         fiy2             = _mm_setzero_ps();
 176         fiz2             = _mm_setzero_ps();
 177
 178         /* Reset potential sums */
 179         velecsum         = _mm_setzero_ps();
 180         vvdwsum          = _mm_setzero_ps();
 181
 182         /* Start inner kernel loop */
 183         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 184         {
 185
 186             /* Get j neighbor index, and coordinate index */
 187             jnrA             = jjnr[jidx];
 188             jnrB             = jjnr[jidx+1];
 189             jnrC             = jjnr[jidx+2];
 190             jnrD             = jjnr[jidx+3];
 191             j_coord_offsetA  = DIM*jnrA;
 192             j_coord_offsetB  = DIM*jnrB;
 193             j_coord_offsetC  = DIM*jnrC;
 194             j_coord_offsetD  = DIM*jnrD;
 195
 196             /* load j atom coordinates */
 197             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 198                                               x+j_coord_offsetC,x+j_coord_offsetD,
 199                                               &jx0,&jy0,&jz0);
 200
 201             /* Calculate displacement vector */
 202             dx00             = _mm_sub_ps(ix0,jx0);
 203             dy00             = _mm_sub_ps(iy0,jy0);
 204             dz00             = _mm_sub_ps(iz0,jz0);
 205             dx10             = _mm_sub_ps(ix1,jx0);
 206             dy10             = _mm_sub_ps(iy1,jy0);
 207             dz10             = _mm_sub_ps(iz1,jz0);
 208             dx20             = _mm_sub_ps(ix2,jx0);
 209             dy20             = _mm_sub_ps(iy2,jy0);
 210             dz20             = _mm_sub_ps(iz2,jz0);
 211
 212             /* Calculate squared distance and things based on it */
 213             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 214             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 215             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 216
 217             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 218             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 219             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 220
 221             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 222             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 223             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 224
 225             /* Load parameters for j particles */
 226             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 227                                                               charge+jnrC+0,charge+jnrD+0);
 228             vdwjidx0A        = 2*vdwtype[jnrA+0];
 229             vdwjidx0B        = 2*vdwtype[jnrB+0];
 230             vdwjidx0C        = 2*vdwtype[jnrC+0];
 231             vdwjidx0D        = 2*vdwtype[jnrD+0];
 232
 233             fjx0             = _mm_setzero_ps();
 234             fjy0             = _mm_setzero_ps();
 235             fjz0             = _mm_setzero_ps();
 236
 237             /**************************
 238              * CALCULATE INTERACTIONS *
 239              **************************/
 240
 241             /* Compute parameters for interactions between i and j atoms */
 242             qq00             = _mm_mul_ps(iq0,jq0);
 243             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 244                                          vdwparam+vdwioffset0+vdwjidx0B,
 245                                          vdwparam+vdwioffset0+vdwjidx0C,
 246                                          vdwparam+vdwioffset0+vdwjidx0D,
 247                                          &c6_00,&c12_00);
 248
 249             /* REACTION-FIELD ELECTROSTATICS */
 250             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 251             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 252
 253             /* LENNARD-JONES DISPERSION/REPULSION */
 254
 255             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 256             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 257             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 258             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 259             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 260
 261             /* Update potential sum for this i atom from the interaction with this j atom. */
 262             velecsum         = _mm_add_ps(velecsum,velec);
 263             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 264
 265             fscal            = _mm_add_ps(felec,fvdw);
 266
 267             /* Calculate temporary vectorial force */
 268             tx               = _mm_mul_ps(fscal,dx00);
 269             ty               = _mm_mul_ps(fscal,dy00);
 270             tz               = _mm_mul_ps(fscal,dz00);
 271
 272             /* Update vectorial force */
 273             fix0             = _mm_add_ps(fix0,tx);
 274             fiy0             = _mm_add_ps(fiy0,ty);
 275             fiz0             = _mm_add_ps(fiz0,tz);
 276
 277             fjx0             = _mm_add_ps(fjx0,tx);
 278             fjy0             = _mm_add_ps(fjy0,ty);
 279             fjz0             = _mm_add_ps(fjz0,tz);
 280
 281             /**************************
 282              * CALCULATE INTERACTIONS *
 283              **************************/
 284
 285             /* Compute parameters for interactions between i and j atoms */
 286             qq10             = _mm_mul_ps(iq1,jq0);
 287
 288             /* REACTION-FIELD ELECTROSTATICS */
 289             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 290             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 291
 292             /* Update potential sum for this i atom from the interaction with this j atom. */
 293             velecsum         = _mm_add_ps(velecsum,velec);
 294
 295             fscal            = felec;
 296
 297             /* Calculate temporary vectorial force */
 298             tx               = _mm_mul_ps(fscal,dx10);
 299             ty               = _mm_mul_ps(fscal,dy10);
 300             tz               = _mm_mul_ps(fscal,dz10);
 301
 302             /* Update vectorial force */
 303             fix1             = _mm_add_ps(fix1,tx);
 304             fiy1             = _mm_add_ps(fiy1,ty);
 305             fiz1             = _mm_add_ps(fiz1,tz);
 306
 307             fjx0             = _mm_add_ps(fjx0,tx);
 308             fjy0             = _mm_add_ps(fjy0,ty);
 309             fjz0             = _mm_add_ps(fjz0,tz);
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             /* Compute parameters for interactions between i and j atoms */
 316             qq20             = _mm_mul_ps(iq2,jq0);
 317
 318             /* REACTION-FIELD ELECTROSTATICS */
 319             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 320             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 321
 322             /* Update potential sum for this i atom from the interaction with this j atom. */
 323             velecsum         = _mm_add_ps(velecsum,velec);
 324
 325             fscal            = felec;
 326
 327             /* Calculate temporary vectorial force */
 328             tx               = _mm_mul_ps(fscal,dx20);
 329             ty               = _mm_mul_ps(fscal,dy20);
 330             tz               = _mm_mul_ps(fscal,dz20);
 331
 332             /* Update vectorial force */
 333             fix2             = _mm_add_ps(fix2,tx);
 334             fiy2             = _mm_add_ps(fiy2,ty);
 335             fiz2             = _mm_add_ps(fiz2,tz);
 336
 337             fjx0             = _mm_add_ps(fjx0,tx);
 338             fjy0             = _mm_add_ps(fjy0,ty);
 339             fjz0             = _mm_add_ps(fjz0,tz);
 340
 341             fjptrA             = f+j_coord_offsetA;
 342             fjptrB             = f+j_coord_offsetB;
 343             fjptrC             = f+j_coord_offsetC;
 344             fjptrD             = f+j_coord_offsetD;
 345
 346             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 347
 348             /* Inner loop uses 108 flops */
 349         }
 350
 351         if(jidx<j_index_end)
 352         {
 353
 354             /* Get j neighbor index, and coordinate index */
 355             jnrlistA         = jjnr[jidx];
 356             jnrlistB         = jjnr[jidx+1];
 357             jnrlistC         = jjnr[jidx+2];
 358             jnrlistD         = jjnr[jidx+3];
 359             /* Sign of each element will be negative for non-real atoms.
 360              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 361              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 362              */
 363             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 364             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 365             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 366             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 367             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 368             j_coord_offsetA  = DIM*jnrA;
 369             j_coord_offsetB  = DIM*jnrB;
 370             j_coord_offsetC  = DIM*jnrC;
 371             j_coord_offsetD  = DIM*jnrD;
 372
 373             /* load j atom coordinates */
 374             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 375                                               x+j_coord_offsetC,x+j_coord_offsetD,
 376                                               &jx0,&jy0,&jz0);
 377
 378             /* Calculate displacement vector */
 379             dx00             = _mm_sub_ps(ix0,jx0);
 380             dy00             = _mm_sub_ps(iy0,jy0);
 381             dz00             = _mm_sub_ps(iz0,jz0);
 382             dx10             = _mm_sub_ps(ix1,jx0);
 383             dy10             = _mm_sub_ps(iy1,jy0);
 384             dz10             = _mm_sub_ps(iz1,jz0);
 385             dx20             = _mm_sub_ps(ix2,jx0);
 386             dy20             = _mm_sub_ps(iy2,jy0);
 387             dz20             = _mm_sub_ps(iz2,jz0);
 388
 389             /* Calculate squared distance and things based on it */
 390             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 391             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 392             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 393
 394             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 395             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 396             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 397
 398             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 399             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 400             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 401
 402             /* Load parameters for j particles */
 403             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 404                                                               charge+jnrC+0,charge+jnrD+0);
 405             vdwjidx0A        = 2*vdwtype[jnrA+0];
 406             vdwjidx0B        = 2*vdwtype[jnrB+0];
 407             vdwjidx0C        = 2*vdwtype[jnrC+0];
 408             vdwjidx0D        = 2*vdwtype[jnrD+0];
 409
 410             fjx0             = _mm_setzero_ps();
 411             fjy0             = _mm_setzero_ps();
 412             fjz0             = _mm_setzero_ps();
 413
 414             /**************************
 415              * CALCULATE INTERACTIONS *
 416              **************************/
 417
 418             /* Compute parameters for interactions between i and j atoms */
 419             qq00             = _mm_mul_ps(iq0,jq0);
 420             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 421                                          vdwparam+vdwioffset0+vdwjidx0B,
 422                                          vdwparam+vdwioffset0+vdwjidx0C,
 423                                          vdwparam+vdwioffset0+vdwjidx0D,
 424                                          &c6_00,&c12_00);
 425
 426             /* REACTION-FIELD ELECTROSTATICS */
 427             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 428             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 429
 430             /* LENNARD-JONES DISPERSION/REPULSION */
 431
 432             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 433             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 434             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 435             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 436             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 437
 438             /* Update potential sum for this i atom from the interaction with this j atom. */
 439             velec            = _mm_andnot_ps(dummy_mask,velec);
 440             velecsum         = _mm_add_ps(velecsum,velec);
 441             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 442             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 443
 444             fscal            = _mm_add_ps(felec,fvdw);
 445
 446             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 447
 448             /* Calculate temporary vectorial force */
 449             tx               = _mm_mul_ps(fscal,dx00);
 450             ty               = _mm_mul_ps(fscal,dy00);
 451             tz               = _mm_mul_ps(fscal,dz00);
 452
 453             /* Update vectorial force */
 454             fix0             = _mm_add_ps(fix0,tx);
 455             fiy0             = _mm_add_ps(fiy0,ty);
 456             fiz0             = _mm_add_ps(fiz0,tz);
 457
 458             fjx0             = _mm_add_ps(fjx0,tx);
 459             fjy0             = _mm_add_ps(fjy0,ty);
 460             fjz0             = _mm_add_ps(fjz0,tz);
 461
 462             /**************************
 463              * CALCULATE INTERACTIONS *
 464              **************************/
 465
 466             /* Compute parameters for interactions between i and j atoms */
 467             qq10             = _mm_mul_ps(iq1,jq0);
 468
 469             /* REACTION-FIELD ELECTROSTATICS */
 470             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 471             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 472
 473             /* Update potential sum for this i atom from the interaction with this j atom. */
 474             velec            = _mm_andnot_ps(dummy_mask,velec);
 475             velecsum         = _mm_add_ps(velecsum,velec);
 476
 477             fscal            = felec;
 478
 479             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 480
 481             /* Calculate temporary vectorial force */
 482             tx               = _mm_mul_ps(fscal,dx10);
 483             ty               = _mm_mul_ps(fscal,dy10);
 484             tz               = _mm_mul_ps(fscal,dz10);
 485
 486             /* Update vectorial force */
 487             fix1             = _mm_add_ps(fix1,tx);
 488             fiy1             = _mm_add_ps(fiy1,ty);
 489             fiz1             = _mm_add_ps(fiz1,tz);
 490
 491             fjx0             = _mm_add_ps(fjx0,tx);
 492             fjy0             = _mm_add_ps(fjy0,ty);
 493             fjz0             = _mm_add_ps(fjz0,tz);
 494
 495             /**************************
 496              * CALCULATE INTERACTIONS *
 497              **************************/
 498
 499             /* Compute parameters for interactions between i and j atoms */
 500             qq20             = _mm_mul_ps(iq2,jq0);
 501
 502             /* REACTION-FIELD ELECTROSTATICS */
 503             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 504             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 505
 506             /* Update potential sum for this i atom from the interaction with this j atom. */
 507             velec            = _mm_andnot_ps(dummy_mask,velec);
 508             velecsum         = _mm_add_ps(velecsum,velec);
 509
 510             fscal            = felec;
 511
 512             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 513
 514             /* Calculate temporary vectorial force */
 515             tx               = _mm_mul_ps(fscal,dx20);
 516             ty               = _mm_mul_ps(fscal,dy20);
 517             tz               = _mm_mul_ps(fscal,dz20);
 518
 519             /* Update vectorial force */
 520             fix2             = _mm_add_ps(fix2,tx);
 521             fiy2             = _mm_add_ps(fiy2,ty);
 522             fiz2             = _mm_add_ps(fiz2,tz);
 523
 524             fjx0             = _mm_add_ps(fjx0,tx);
 525             fjy0             = _mm_add_ps(fjy0,ty);
 526             fjz0             = _mm_add_ps(fjz0,tz);
 527
 528             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 529             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 530             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 531             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 532
 533             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 534
 535             /* Inner loop uses 108 flops */
 536         }
 537
 538         /* End of innermost loop */
 539
 540         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 541                                               f+i_coord_offset,fshift+i_shift_offset);
 542
 543         ggid                        = gid[iidx];
 544         /* Update potential energies */
 545         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 546         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 547
 548         /* Increment number of inner iterations */
 549         inneriter                  += j_index_end - j_index_start;
 550
 551         /* Outer loop uses 20 flops */
 552     }
 553
 554     /* Increment number of outer iterations */
 555     outeriter        += nri;
 556
 557     /* Update outer/inner flops */
 558
 559     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*108);
 560 }
 561 /*
 562  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse2_single
 563  * Electrostatics interaction: ReactionField
 564  * VdW interaction:            LennardJones
 565  * Geometry:                   Water3-Particle
 566  * Calculate force/pot:        Force
 567  */
 568 void
 569 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse2_single
 570                     (t_nblist                    * gmx_restrict       nlist,
 571                      rvec                        * gmx_restrict          xx,
 572                      rvec                        * gmx_restrict          ff,
 573                      t_forcerec                  * gmx_restrict          fr,
 574                      t_mdatoms                   * gmx_restrict     mdatoms,
 575                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 576                      t_nrnb                      * gmx_restrict        nrnb)
 577 {
 578     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 579      * just 0 for non-waters.
 580      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 581      * jnr indices corresponding to data put in the four positions in the SIMD register.
 582      */
 583     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 584     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 585     int              jnrA,jnrB,jnrC,jnrD;
 586     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 587     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 588     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 589     real             rcutoff_scalar;
 590     real             *shiftvec,*fshift,*x,*f;
 591     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 592     real             scratch[4*DIM];
 593     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 594     int              vdwioffset0;
 595     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 596     int              vdwioffset1;
 597     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 598     int              vdwioffset2;
 599     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 600     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 601     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 602     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 603     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 604     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 605     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 606     real             *charge;
 607     int              nvdwtype;
 608     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 609     int              *vdwtype;
 610     real             *vdwparam;
 611     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 612     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 613     __m128           dummy_mask,cutoff_mask;
 614     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 615     __m128           one     = _mm_set1_ps(1.0);
 616     __m128           two     = _mm_set1_ps(2.0);
 617     x                = xx[0];
 618     f                = ff[0];
 619
 620     nri              = nlist->nri;
 621     iinr             = nlist->iinr;
 622     jindex           = nlist->jindex;
 623     jjnr             = nlist->jjnr;
 624     shiftidx         = nlist->shift;
 625     gid              = nlist->gid;
 626     shiftvec         = fr->shift_vec[0];
 627     fshift           = fr->fshift[0];
 628     facel            = _mm_set1_ps(fr->epsfac);
 629     charge           = mdatoms->chargeA;
 630     krf              = _mm_set1_ps(fr->ic->k_rf);
 631     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 632     crf              = _mm_set1_ps(fr->ic->c_rf);
 633     nvdwtype         = fr->ntype;
 634     vdwparam         = fr->nbfp;
 635     vdwtype          = mdatoms->typeA;
 636
 637     /* Setup water-specific parameters */
 638     inr              = nlist->iinr[0];
 639     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 640     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 641     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 642     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 643
 644     /* Avoid stupid compiler warnings */
 645     jnrA = jnrB = jnrC = jnrD = 0;
 646     j_coord_offsetA = 0;
 647     j_coord_offsetB = 0;
 648     j_coord_offsetC = 0;
 649     j_coord_offsetD = 0;
 650
 651     outeriter        = 0;
 652     inneriter        = 0;
 653
 654     for(iidx=0;iidx<4*DIM;iidx++)
 655     {
 656         scratch[iidx] = 0.0;
 657     }
 658
 659     /* Start outer loop over neighborlists */
 660     for(iidx=0; iidx<nri; iidx++)
 661     {
 662         /* Load shift vector for this list */
 663         i_shift_offset   = DIM*shiftidx[iidx];
 664
 665         /* Load limits for loop over neighbors */
 666         j_index_start    = jindex[iidx];
 667         j_index_end      = jindex[iidx+1];
 668
 669         /* Get outer coordinate index */
 670         inr              = iinr[iidx];
 671         i_coord_offset   = DIM*inr;
 672
 673         /* Load i particle coords and add shift vector */
 674         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 675                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 676
 677         fix0             = _mm_setzero_ps();
 678         fiy0             = _mm_setzero_ps();
 679         fiz0             = _mm_setzero_ps();
 680         fix1             = _mm_setzero_ps();
 681         fiy1             = _mm_setzero_ps();
 682         fiz1             = _mm_setzero_ps();
 683         fix2             = _mm_setzero_ps();
 684         fiy2             = _mm_setzero_ps();
 685         fiz2             = _mm_setzero_ps();
 686
 687         /* Start inner kernel loop */
 688         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 689         {
 690
 691             /* Get j neighbor index, and coordinate index */
 692             jnrA             = jjnr[jidx];
 693             jnrB             = jjnr[jidx+1];
 694             jnrC             = jjnr[jidx+2];
 695             jnrD             = jjnr[jidx+3];
 696             j_coord_offsetA  = DIM*jnrA;
 697             j_coord_offsetB  = DIM*jnrB;
 698             j_coord_offsetC  = DIM*jnrC;
 699             j_coord_offsetD  = DIM*jnrD;
 700
 701             /* load j atom coordinates */
 702             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 703                                               x+j_coord_offsetC,x+j_coord_offsetD,
 704                                               &jx0,&jy0,&jz0);
 705
 706             /* Calculate displacement vector */
 707             dx00             = _mm_sub_ps(ix0,jx0);
 708             dy00             = _mm_sub_ps(iy0,jy0);
 709             dz00             = _mm_sub_ps(iz0,jz0);
 710             dx10             = _mm_sub_ps(ix1,jx0);
 711             dy10             = _mm_sub_ps(iy1,jy0);
 712             dz10             = _mm_sub_ps(iz1,jz0);
 713             dx20             = _mm_sub_ps(ix2,jx0);
 714             dy20             = _mm_sub_ps(iy2,jy0);
 715             dz20             = _mm_sub_ps(iz2,jz0);
 716
 717             /* Calculate squared distance and things based on it */
 718             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 719             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 720             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 721
 722             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 723             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 724             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 725
 726             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 727             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 728             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 729
 730             /* Load parameters for j particles */
 731             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 732                                                               charge+jnrC+0,charge+jnrD+0);
 733             vdwjidx0A        = 2*vdwtype[jnrA+0];
 734             vdwjidx0B        = 2*vdwtype[jnrB+0];
 735             vdwjidx0C        = 2*vdwtype[jnrC+0];
 736             vdwjidx0D        = 2*vdwtype[jnrD+0];
 737
 738             fjx0             = _mm_setzero_ps();
 739             fjy0             = _mm_setzero_ps();
 740             fjz0             = _mm_setzero_ps();
 741
 742             /**************************
 743              * CALCULATE INTERACTIONS *
 744              **************************/
 745
 746             /* Compute parameters for interactions between i and j atoms */
 747             qq00             = _mm_mul_ps(iq0,jq0);
 748             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 749                                          vdwparam+vdwioffset0+vdwjidx0B,
 750                                          vdwparam+vdwioffset0+vdwjidx0C,
 751                                          vdwparam+vdwioffset0+vdwjidx0D,
 752                                          &c6_00,&c12_00);
 753
 754             /* REACTION-FIELD ELECTROSTATICS */
 755             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 756
 757             /* LENNARD-JONES DISPERSION/REPULSION */
 758
 759             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 760             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 761
 762             fscal            = _mm_add_ps(felec,fvdw);
 763
 764             /* Calculate temporary vectorial force */
 765             tx               = _mm_mul_ps(fscal,dx00);
 766             ty               = _mm_mul_ps(fscal,dy00);
 767             tz               = _mm_mul_ps(fscal,dz00);
 768
 769             /* Update vectorial force */
 770             fix0             = _mm_add_ps(fix0,tx);
 771             fiy0             = _mm_add_ps(fiy0,ty);
 772             fiz0             = _mm_add_ps(fiz0,tz);
 773
 774             fjx0             = _mm_add_ps(fjx0,tx);
 775             fjy0             = _mm_add_ps(fjy0,ty);
 776             fjz0             = _mm_add_ps(fjz0,tz);
 777
 778             /**************************
 779              * CALCULATE INTERACTIONS *
 780              **************************/
 781
 782             /* Compute parameters for interactions between i and j atoms */
 783             qq10             = _mm_mul_ps(iq1,jq0);
 784
 785             /* REACTION-FIELD ELECTROSTATICS */
 786             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 787
 788             fscal            = felec;
 789
 790             /* Calculate temporary vectorial force */
 791             tx               = _mm_mul_ps(fscal,dx10);
 792             ty               = _mm_mul_ps(fscal,dy10);
 793             tz               = _mm_mul_ps(fscal,dz10);
 794
 795             /* Update vectorial force */
 796             fix1             = _mm_add_ps(fix1,tx);
 797             fiy1             = _mm_add_ps(fiy1,ty);
 798             fiz1             = _mm_add_ps(fiz1,tz);
 799
 800             fjx0             = _mm_add_ps(fjx0,tx);
 801             fjy0             = _mm_add_ps(fjy0,ty);
 802             fjz0             = _mm_add_ps(fjz0,tz);
 803
 804             /**************************
 805              * CALCULATE INTERACTIONS *
 806              **************************/
 807
 808             /* Compute parameters for interactions between i and j atoms */
 809             qq20             = _mm_mul_ps(iq2,jq0);
 810
 811             /* REACTION-FIELD ELECTROSTATICS */
 812             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 813
 814             fscal            = felec;
 815
 816             /* Calculate temporary vectorial force */
 817             tx               = _mm_mul_ps(fscal,dx20);
 818             ty               = _mm_mul_ps(fscal,dy20);
 819             tz               = _mm_mul_ps(fscal,dz20);
 820
 821             /* Update vectorial force */
 822             fix2             = _mm_add_ps(fix2,tx);
 823             fiy2             = _mm_add_ps(fiy2,ty);
 824             fiz2             = _mm_add_ps(fiz2,tz);
 825
 826             fjx0             = _mm_add_ps(fjx0,tx);
 827             fjy0             = _mm_add_ps(fjy0,ty);
 828             fjz0             = _mm_add_ps(fjz0,tz);
 829
 830             fjptrA             = f+j_coord_offsetA;
 831             fjptrB             = f+j_coord_offsetB;
 832             fjptrC             = f+j_coord_offsetC;
 833             fjptrD             = f+j_coord_offsetD;
 834
 835             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 836
 837             /* Inner loop uses 88 flops */
 838         }
 839
 840         if(jidx<j_index_end)
 841         {
 842
 843             /* Get j neighbor index, and coordinate index */
 844             jnrlistA         = jjnr[jidx];
 845             jnrlistB         = jjnr[jidx+1];
 846             jnrlistC         = jjnr[jidx+2];
 847             jnrlistD         = jjnr[jidx+3];
 848             /* Sign of each element will be negative for non-real atoms.
 849              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 850              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 851              */
 852             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 853             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 854             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 855             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 856             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 857             j_coord_offsetA  = DIM*jnrA;
 858             j_coord_offsetB  = DIM*jnrB;
 859             j_coord_offsetC  = DIM*jnrC;
 860             j_coord_offsetD  = DIM*jnrD;
 861
 862             /* load j atom coordinates */
 863             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 864                                               x+j_coord_offsetC,x+j_coord_offsetD,
 865                                               &jx0,&jy0,&jz0);
 866
 867             /* Calculate displacement vector */
 868             dx00             = _mm_sub_ps(ix0,jx0);
 869             dy00             = _mm_sub_ps(iy0,jy0);
 870             dz00             = _mm_sub_ps(iz0,jz0);
 871             dx10             = _mm_sub_ps(ix1,jx0);
 872             dy10             = _mm_sub_ps(iy1,jy0);
 873             dz10             = _mm_sub_ps(iz1,jz0);
 874             dx20             = _mm_sub_ps(ix2,jx0);
 875             dy20             = _mm_sub_ps(iy2,jy0);
 876             dz20             = _mm_sub_ps(iz2,jz0);
 877
 878             /* Calculate squared distance and things based on it */
 879             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 880             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 881             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 882
 883             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 884             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 885             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 886
 887             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 888             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 889             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 890
 891             /* Load parameters for j particles */
 892             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 893                                                               charge+jnrC+0,charge+jnrD+0);
 894             vdwjidx0A        = 2*vdwtype[jnrA+0];
 895             vdwjidx0B        = 2*vdwtype[jnrB+0];
 896             vdwjidx0C        = 2*vdwtype[jnrC+0];
 897             vdwjidx0D        = 2*vdwtype[jnrD+0];
 898
 899             fjx0             = _mm_setzero_ps();
 900             fjy0             = _mm_setzero_ps();
 901             fjz0             = _mm_setzero_ps();
 902
 903             /**************************
 904              * CALCULATE INTERACTIONS *
 905              **************************/
 906
 907             /* Compute parameters for interactions between i and j atoms */
 908             qq00             = _mm_mul_ps(iq0,jq0);
 909             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 910                                          vdwparam+vdwioffset0+vdwjidx0B,
 911                                          vdwparam+vdwioffset0+vdwjidx0C,
 912                                          vdwparam+vdwioffset0+vdwjidx0D,
 913                                          &c6_00,&c12_00);
 914
 915             /* REACTION-FIELD ELECTROSTATICS */
 916             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 917
 918             /* LENNARD-JONES DISPERSION/REPULSION */
 919
 920             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 921             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 922
 923             fscal            = _mm_add_ps(felec,fvdw);
 924
 925             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 926
 927             /* Calculate temporary vectorial force */
 928             tx               = _mm_mul_ps(fscal,dx00);
 929             ty               = _mm_mul_ps(fscal,dy00);
 930             tz               = _mm_mul_ps(fscal,dz00);
 931
 932             /* Update vectorial force */
 933             fix0             = _mm_add_ps(fix0,tx);
 934             fiy0             = _mm_add_ps(fiy0,ty);
 935             fiz0             = _mm_add_ps(fiz0,tz);
 936
 937             fjx0             = _mm_add_ps(fjx0,tx);
 938             fjy0             = _mm_add_ps(fjy0,ty);
 939             fjz0             = _mm_add_ps(fjz0,tz);
 940
 941             /**************************
 942              * CALCULATE INTERACTIONS *
 943              **************************/
 944
 945             /* Compute parameters for interactions between i and j atoms */
 946             qq10             = _mm_mul_ps(iq1,jq0);
 947
 948             /* REACTION-FIELD ELECTROSTATICS */
 949             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 950
 951             fscal            = felec;
 952
 953             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 954
 955             /* Calculate temporary vectorial force */
 956             tx               = _mm_mul_ps(fscal,dx10);
 957             ty               = _mm_mul_ps(fscal,dy10);
 958             tz               = _mm_mul_ps(fscal,dz10);
 959
 960             /* Update vectorial force */
 961             fix1             = _mm_add_ps(fix1,tx);
 962             fiy1             = _mm_add_ps(fiy1,ty);
 963             fiz1             = _mm_add_ps(fiz1,tz);
 964
 965             fjx0             = _mm_add_ps(fjx0,tx);
 966             fjy0             = _mm_add_ps(fjy0,ty);
 967             fjz0             = _mm_add_ps(fjz0,tz);
 968
 969             /**************************
 970              * CALCULATE INTERACTIONS *
 971              **************************/
 972
 973             /* Compute parameters for interactions between i and j atoms */
 974             qq20             = _mm_mul_ps(iq2,jq0);
 975
 976             /* REACTION-FIELD ELECTROSTATICS */
 977             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 978
 979             fscal            = felec;
 980
 981             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 982
 983             /* Calculate temporary vectorial force */
 984             tx               = _mm_mul_ps(fscal,dx20);
 985             ty               = _mm_mul_ps(fscal,dy20);
 986             tz               = _mm_mul_ps(fscal,dz20);
 987
 988             /* Update vectorial force */
 989             fix2             = _mm_add_ps(fix2,tx);
 990             fiy2             = _mm_add_ps(fiy2,ty);
 991             fiz2             = _mm_add_ps(fiz2,tz);
 992
 993             fjx0             = _mm_add_ps(fjx0,tx);
 994             fjy0             = _mm_add_ps(fjy0,ty);
 995             fjz0             = _mm_add_ps(fjz0,tz);
 996
 997             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 998             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 999             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1000             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1001
1002             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1003
1004             /* Inner loop uses 88 flops */
1005         }
1006
1007         /* End of innermost loop */
1008
1009         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1010                                               f+i_coord_offset,fshift+i_shift_offset);
1011
1012         /* Increment number of inner iterations */
1013         inneriter                  += j_index_end - j_index_start;
1014
1015         /* Outer loop uses 18 flops */
1016     }
1017
1018     /* Increment number of outer iterations */
1019     outeriter        += nri;
1020
1021     /* Update outer/inner flops */
1022
1023     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*88);
1024 }