src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRF_VdwLJ_GeomW4P1_avx_128_fma_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
  48 #include "kernelutil_x86_avx_128_fma_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_128_fma_single
  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_avx_128_fma_single
  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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwioffset3;
  90     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  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           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  97     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  98     real             *charge;
  99     int              nvdwtype;
 100     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 101     int              *vdwtype;
 102     real             *vdwparam;
 103     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 104     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 105     __m128           dummy_mask,cutoff_mask;
 106     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 107     __m128           one     = _mm_set1_ps(1.0);
 108     __m128           two     = _mm_set1_ps(2.0);
 109     x                = xx[0];
 110     f                = ff[0];
 111
 112     nri              = nlist->nri;
 113     iinr             = nlist->iinr;
 114     jindex           = nlist->jindex;
 115     jjnr             = nlist->jjnr;
 116     shiftidx         = nlist->shift;
 117     gid              = nlist->gid;
 118     shiftvec         = fr->shift_vec[0];
 119     fshift           = fr->fshift[0];
 120     facel            = _mm_set1_ps(fr->epsfac);
 121     charge           = mdatoms->chargeA;
 122     krf              = _mm_set1_ps(fr->ic->k_rf);
 123     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 124     crf              = _mm_set1_ps(fr->ic->c_rf);
 125     nvdwtype         = fr->ntype;
 126     vdwparam         = fr->nbfp;
 127     vdwtype          = mdatoms->typeA;
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[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     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 134     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 135
 136     /* Avoid stupid compiler warnings */
 137     jnrA = jnrB = jnrC = jnrD = 0;
 138     j_coord_offsetA = 0;
 139     j_coord_offsetB = 0;
 140     j_coord_offsetC = 0;
 141     j_coord_offsetD = 0;
 142
 143     outeriter        = 0;
 144     inneriter        = 0;
 145
 146     for(iidx=0;iidx<4*DIM;iidx++)
 147     {
 148         scratch[iidx] = 0.0;
 149     }
 150
 151     /* Start outer loop over neighborlists */
 152     for(iidx=0; iidx<nri; iidx++)
 153     {
 154         /* Load shift vector for this list */
 155         i_shift_offset   = DIM*shiftidx[iidx];
 156
 157         /* Load limits for loop over neighbors */
 158         j_index_start    = jindex[iidx];
 159         j_index_end      = jindex[iidx+1];
 160
 161         /* Get outer coordinate index */
 162         inr              = iinr[iidx];
 163         i_coord_offset   = DIM*inr;
 164
 165         /* Load i particle coords and add shift vector */
 166         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 167                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 168
 169         fix0             = _mm_setzero_ps();
 170         fiy0             = _mm_setzero_ps();
 171         fiz0             = _mm_setzero_ps();
 172         fix1             = _mm_setzero_ps();
 173         fiy1             = _mm_setzero_ps();
 174         fiz1             = _mm_setzero_ps();
 175         fix2             = _mm_setzero_ps();
 176         fiy2             = _mm_setzero_ps();
 177         fiz2             = _mm_setzero_ps();
 178         fix3             = _mm_setzero_ps();
 179         fiy3             = _mm_setzero_ps();
 180         fiz3             = _mm_setzero_ps();
 181
 182         /* Reset potential sums */
 183         velecsum         = _mm_setzero_ps();
 184         vvdwsum          = _mm_setzero_ps();
 185
 186         /* Start inner kernel loop */
 187         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 188         {
 189
 190             /* Get j neighbor index, and coordinate index */
 191             jnrA             = jjnr[jidx];
 192             jnrB             = jjnr[jidx+1];
 193             jnrC             = jjnr[jidx+2];
 194             jnrD             = jjnr[jidx+3];
 195             j_coord_offsetA  = DIM*jnrA;
 196             j_coord_offsetB  = DIM*jnrB;
 197             j_coord_offsetC  = DIM*jnrC;
 198             j_coord_offsetD  = DIM*jnrD;
 199
 200             /* load j atom coordinates */
 201             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 202                                               x+j_coord_offsetC,x+j_coord_offsetD,
 203                                               &jx0,&jy0,&jz0);
 204
 205             /* Calculate displacement vector */
 206             dx00             = _mm_sub_ps(ix0,jx0);
 207             dy00             = _mm_sub_ps(iy0,jy0);
 208             dz00             = _mm_sub_ps(iz0,jz0);
 209             dx10             = _mm_sub_ps(ix1,jx0);
 210             dy10             = _mm_sub_ps(iy1,jy0);
 211             dz10             = _mm_sub_ps(iz1,jz0);
 212             dx20             = _mm_sub_ps(ix2,jx0);
 213             dy20             = _mm_sub_ps(iy2,jy0);
 214             dz20             = _mm_sub_ps(iz2,jz0);
 215             dx30             = _mm_sub_ps(ix3,jx0);
 216             dy30             = _mm_sub_ps(iy3,jy0);
 217             dz30             = _mm_sub_ps(iz3,jz0);
 218
 219             /* Calculate squared distance and things based on it */
 220             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 221             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 222             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 223             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 224
 225             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 226             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 227             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 228
 229             rinvsq00         = gmx_mm_inv_ps(rsq00);
 230             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 231             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 232             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 233
 234             /* Load parameters for j particles */
 235             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 236                                                               charge+jnrC+0,charge+jnrD+0);
 237             vdwjidx0A        = 2*vdwtype[jnrA+0];
 238             vdwjidx0B        = 2*vdwtype[jnrB+0];
 239             vdwjidx0C        = 2*vdwtype[jnrC+0];
 240             vdwjidx0D        = 2*vdwtype[jnrD+0];
 241
 242             fjx0             = _mm_setzero_ps();
 243             fjy0             = _mm_setzero_ps();
 244             fjz0             = _mm_setzero_ps();
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             /* Compute parameters for interactions between i and j atoms */
 251             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 252                                          vdwparam+vdwioffset0+vdwjidx0B,
 253                                          vdwparam+vdwioffset0+vdwjidx0C,
 254                                          vdwparam+vdwioffset0+vdwjidx0D,
 255                                          &c6_00,&c12_00);
 256
 257             /* LENNARD-JONES DISPERSION/REPULSION */
 258
 259             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 260             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 261             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 262             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 263             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 264
 265             /* Update potential sum for this i atom from the interaction with this j atom. */
 266             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 267
 268             fscal            = fvdw;
 269
 270              /* Update vectorial force */
 271             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 272             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 273             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 274
 275             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 276             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 277             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 278
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             /* Compute parameters for interactions between i and j atoms */
 284             qq10             = _mm_mul_ps(iq1,jq0);
 285
 286             /* REACTION-FIELD ELECTROSTATICS */
 287             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 288             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 289
 290             /* Update potential sum for this i atom from the interaction with this j atom. */
 291             velecsum         = _mm_add_ps(velecsum,velec);
 292
 293             fscal            = felec;
 294
 295              /* Update vectorial force */
 296             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 297             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 298             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 299
 300             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 301             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 302             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             /* Compute parameters for interactions between i and j atoms */
 309             qq20             = _mm_mul_ps(iq2,jq0);
 310
 311             /* REACTION-FIELD ELECTROSTATICS */
 312             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 313             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 314
 315             /* Update potential sum for this i atom from the interaction with this j atom. */
 316             velecsum         = _mm_add_ps(velecsum,velec);
 317
 318             fscal            = felec;
 319
 320              /* Update vectorial force */
 321             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 322             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 323             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 324
 325             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 326             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 327             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             /* Compute parameters for interactions between i and j atoms */
 334             qq30             = _mm_mul_ps(iq3,jq0);
 335
 336             /* REACTION-FIELD ELECTROSTATICS */
 337             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_macc_ps(krf,rsq30,rinv30),crf));
 338             felec            = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
 339
 340             /* Update potential sum for this i atom from the interaction with this j atom. */
 341             velecsum         = _mm_add_ps(velecsum,velec);
 342
 343             fscal            = felec;
 344
 345              /* Update vectorial force */
 346             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 347             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 348             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 349
 350             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 351             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 352             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 353
 354             fjptrA             = f+j_coord_offsetA;
 355             fjptrB             = f+j_coord_offsetB;
 356             fjptrC             = f+j_coord_offsetC;
 357             fjptrD             = f+j_coord_offsetD;
 358
 359             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 360
 361             /* Inner loop uses 140 flops */
 362         }
 363
 364         if(jidx<j_index_end)
 365         {
 366
 367             /* Get j neighbor index, and coordinate index */
 368             jnrlistA         = jjnr[jidx];
 369             jnrlistB         = jjnr[jidx+1];
 370             jnrlistC         = jjnr[jidx+2];
 371             jnrlistD         = jjnr[jidx+3];
 372             /* Sign of each element will be negative for non-real atoms.
 373              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 374              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 375              */
 376             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 377             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 378             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 379             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 380             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 381             j_coord_offsetA  = DIM*jnrA;
 382             j_coord_offsetB  = DIM*jnrB;
 383             j_coord_offsetC  = DIM*jnrC;
 384             j_coord_offsetD  = DIM*jnrD;
 385
 386             /* load j atom coordinates */
 387             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 388                                               x+j_coord_offsetC,x+j_coord_offsetD,
 389                                               &jx0,&jy0,&jz0);
 390
 391             /* Calculate displacement vector */
 392             dx00             = _mm_sub_ps(ix0,jx0);
 393             dy00             = _mm_sub_ps(iy0,jy0);
 394             dz00             = _mm_sub_ps(iz0,jz0);
 395             dx10             = _mm_sub_ps(ix1,jx0);
 396             dy10             = _mm_sub_ps(iy1,jy0);
 397             dz10             = _mm_sub_ps(iz1,jz0);
 398             dx20             = _mm_sub_ps(ix2,jx0);
 399             dy20             = _mm_sub_ps(iy2,jy0);
 400             dz20             = _mm_sub_ps(iz2,jz0);
 401             dx30             = _mm_sub_ps(ix3,jx0);
 402             dy30             = _mm_sub_ps(iy3,jy0);
 403             dz30             = _mm_sub_ps(iz3,jz0);
 404
 405             /* Calculate squared distance and things based on it */
 406             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 407             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 408             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 409             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 410
 411             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 412             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 413             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 414
 415             rinvsq00         = gmx_mm_inv_ps(rsq00);
 416             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 417             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 418             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 419
 420             /* Load parameters for j particles */
 421             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 422                                                               charge+jnrC+0,charge+jnrD+0);
 423             vdwjidx0A        = 2*vdwtype[jnrA+0];
 424             vdwjidx0B        = 2*vdwtype[jnrB+0];
 425             vdwjidx0C        = 2*vdwtype[jnrC+0];
 426             vdwjidx0D        = 2*vdwtype[jnrD+0];
 427
 428             fjx0             = _mm_setzero_ps();
 429             fjy0             = _mm_setzero_ps();
 430             fjz0             = _mm_setzero_ps();
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             /* Compute parameters for interactions between i and j atoms */
 437             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 438                                          vdwparam+vdwioffset0+vdwjidx0B,
 439                                          vdwparam+vdwioffset0+vdwjidx0C,
 440                                          vdwparam+vdwioffset0+vdwjidx0D,
 441                                          &c6_00,&c12_00);
 442
 443             /* LENNARD-JONES DISPERSION/REPULSION */
 444
 445             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 446             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 447             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 448             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 449             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 450
 451             /* Update potential sum for this i atom from the interaction with this j atom. */
 452             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 453             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 454
 455             fscal            = fvdw;
 456
 457             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 458
 459              /* Update vectorial force */
 460             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 461             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 462             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 463
 464             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 465             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 466             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 467
 468             /**************************
 469              * CALCULATE INTERACTIONS *
 470              **************************/
 471
 472             /* Compute parameters for interactions between i and j atoms */
 473             qq10             = _mm_mul_ps(iq1,jq0);
 474
 475             /* REACTION-FIELD ELECTROSTATICS */
 476             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 477             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 478
 479             /* Update potential sum for this i atom from the interaction with this j atom. */
 480             velec            = _mm_andnot_ps(dummy_mask,velec);
 481             velecsum         = _mm_add_ps(velecsum,velec);
 482
 483             fscal            = felec;
 484
 485             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 486
 487              /* Update vectorial force */
 488             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 489             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 490             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 491
 492             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 493             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 494             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             /* Compute parameters for interactions between i and j atoms */
 501             qq20             = _mm_mul_ps(iq2,jq0);
 502
 503             /* REACTION-FIELD ELECTROSTATICS */
 504             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 505             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 506
 507             /* Update potential sum for this i atom from the interaction with this j atom. */
 508             velec            = _mm_andnot_ps(dummy_mask,velec);
 509             velecsum         = _mm_add_ps(velecsum,velec);
 510
 511             fscal            = felec;
 512
 513             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 514
 515              /* Update vectorial force */
 516             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 517             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 518             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 519
 520             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 521             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 522             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 523
 524             /**************************
 525              * CALCULATE INTERACTIONS *
 526              **************************/
 527
 528             /* Compute parameters for interactions between i and j atoms */
 529             qq30             = _mm_mul_ps(iq3,jq0);
 530
 531             /* REACTION-FIELD ELECTROSTATICS */
 532             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_macc_ps(krf,rsq30,rinv30),crf));
 533             felec            = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
 534
 535             /* Update potential sum for this i atom from the interaction with this j atom. */
 536             velec            = _mm_andnot_ps(dummy_mask,velec);
 537             velecsum         = _mm_add_ps(velecsum,velec);
 538
 539             fscal            = felec;
 540
 541             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 542
 543              /* Update vectorial force */
 544             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 545             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 546             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 547
 548             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 549             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 550             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 551
 552             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 553             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 554             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 555             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 556
 557             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 558
 559             /* Inner loop uses 140 flops */
 560         }
 561
 562         /* End of innermost loop */
 563
 564         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 565                                               f+i_coord_offset,fshift+i_shift_offset);
 566
 567         ggid                        = gid[iidx];
 568         /* Update potential energies */
 569         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 570         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 571
 572         /* Increment number of inner iterations */
 573         inneriter                  += j_index_end - j_index_start;
 574
 575         /* Outer loop uses 26 flops */
 576     }
 577
 578     /* Increment number of outer iterations */
 579     outeriter        += nri;
 580
 581     /* Update outer/inner flops */
 582
 583     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*140);
 584 }
 585 /*
 586  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_128_fma_single
 587  * Electrostatics interaction: ReactionField
 588  * VdW interaction:            LennardJones
 589  * Geometry:                   Water4-Particle
 590  * Calculate force/pot:        Force
 591  */
 592 void
 593 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_128_fma_single
 594                     (t_nblist                    * gmx_restrict       nlist,
 595                      rvec                        * gmx_restrict          xx,
 596                      rvec                        * gmx_restrict          ff,
 597                      t_forcerec                  * gmx_restrict          fr,
 598                      t_mdatoms                   * gmx_restrict     mdatoms,
 599                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 600                      t_nrnb                      * gmx_restrict        nrnb)
 601 {
 602     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 603      * just 0 for non-waters.
 604      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 605      * jnr indices corresponding to data put in the four positions in the SIMD register.
 606      */
 607     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 608     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 609     int              jnrA,jnrB,jnrC,jnrD;
 610     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 611     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 612     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 613     real             rcutoff_scalar;
 614     real             *shiftvec,*fshift,*x,*f;
 615     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 616     real             scratch[4*DIM];
 617     __m128           fscal,rcutoff,rcutoff2,jidxall;
 618     int              vdwioffset0;
 619     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 620     int              vdwioffset1;
 621     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 622     int              vdwioffset2;
 623     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 624     int              vdwioffset3;
 625     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 626     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 627     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 628     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 629     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 630     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 631     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 632     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 633     real             *charge;
 634     int              nvdwtype;
 635     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 636     int              *vdwtype;
 637     real             *vdwparam;
 638     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 639     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 640     __m128           dummy_mask,cutoff_mask;
 641     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 642     __m128           one     = _mm_set1_ps(1.0);
 643     __m128           two     = _mm_set1_ps(2.0);
 644     x                = xx[0];
 645     f                = ff[0];
 646
 647     nri              = nlist->nri;
 648     iinr             = nlist->iinr;
 649     jindex           = nlist->jindex;
 650     jjnr             = nlist->jjnr;
 651     shiftidx         = nlist->shift;
 652     gid              = nlist->gid;
 653     shiftvec         = fr->shift_vec[0];
 654     fshift           = fr->fshift[0];
 655     facel            = _mm_set1_ps(fr->epsfac);
 656     charge           = mdatoms->chargeA;
 657     krf              = _mm_set1_ps(fr->ic->k_rf);
 658     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 659     crf              = _mm_set1_ps(fr->ic->c_rf);
 660     nvdwtype         = fr->ntype;
 661     vdwparam         = fr->nbfp;
 662     vdwtype          = mdatoms->typeA;
 663
 664     /* Setup water-specific parameters */
 665     inr              = nlist->iinr[0];
 666     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 667     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 668     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 669     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 670
 671     /* Avoid stupid compiler warnings */
 672     jnrA = jnrB = jnrC = jnrD = 0;
 673     j_coord_offsetA = 0;
 674     j_coord_offsetB = 0;
 675     j_coord_offsetC = 0;
 676     j_coord_offsetD = 0;
 677
 678     outeriter        = 0;
 679     inneriter        = 0;
 680
 681     for(iidx=0;iidx<4*DIM;iidx++)
 682     {
 683         scratch[iidx] = 0.0;
 684     }
 685
 686     /* Start outer loop over neighborlists */
 687     for(iidx=0; iidx<nri; iidx++)
 688     {
 689         /* Load shift vector for this list */
 690         i_shift_offset   = DIM*shiftidx[iidx];
 691
 692         /* Load limits for loop over neighbors */
 693         j_index_start    = jindex[iidx];
 694         j_index_end      = jindex[iidx+1];
 695
 696         /* Get outer coordinate index */
 697         inr              = iinr[iidx];
 698         i_coord_offset   = DIM*inr;
 699
 700         /* Load i particle coords and add shift vector */
 701         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 702                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 703
 704         fix0             = _mm_setzero_ps();
 705         fiy0             = _mm_setzero_ps();
 706         fiz0             = _mm_setzero_ps();
 707         fix1             = _mm_setzero_ps();
 708         fiy1             = _mm_setzero_ps();
 709         fiz1             = _mm_setzero_ps();
 710         fix2             = _mm_setzero_ps();
 711         fiy2             = _mm_setzero_ps();
 712         fiz2             = _mm_setzero_ps();
 713         fix3             = _mm_setzero_ps();
 714         fiy3             = _mm_setzero_ps();
 715         fiz3             = _mm_setzero_ps();
 716
 717         /* Start inner kernel loop */
 718         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 719         {
 720
 721             /* Get j neighbor index, and coordinate index */
 722             jnrA             = jjnr[jidx];
 723             jnrB             = jjnr[jidx+1];
 724             jnrC             = jjnr[jidx+2];
 725             jnrD             = jjnr[jidx+3];
 726             j_coord_offsetA  = DIM*jnrA;
 727             j_coord_offsetB  = DIM*jnrB;
 728             j_coord_offsetC  = DIM*jnrC;
 729             j_coord_offsetD  = DIM*jnrD;
 730
 731             /* load j atom coordinates */
 732             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 733                                               x+j_coord_offsetC,x+j_coord_offsetD,
 734                                               &jx0,&jy0,&jz0);
 735
 736             /* Calculate displacement vector */
 737             dx00             = _mm_sub_ps(ix0,jx0);
 738             dy00             = _mm_sub_ps(iy0,jy0);
 739             dz00             = _mm_sub_ps(iz0,jz0);
 740             dx10             = _mm_sub_ps(ix1,jx0);
 741             dy10             = _mm_sub_ps(iy1,jy0);
 742             dz10             = _mm_sub_ps(iz1,jz0);
 743             dx20             = _mm_sub_ps(ix2,jx0);
 744             dy20             = _mm_sub_ps(iy2,jy0);
 745             dz20             = _mm_sub_ps(iz2,jz0);
 746             dx30             = _mm_sub_ps(ix3,jx0);
 747             dy30             = _mm_sub_ps(iy3,jy0);
 748             dz30             = _mm_sub_ps(iz3,jz0);
 749
 750             /* Calculate squared distance and things based on it */
 751             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 752             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 753             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 754             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 755
 756             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 757             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 758             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 759
 760             rinvsq00         = gmx_mm_inv_ps(rsq00);
 761             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 762             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 763             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 764
 765             /* Load parameters for j particles */
 766             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 767                                                               charge+jnrC+0,charge+jnrD+0);
 768             vdwjidx0A        = 2*vdwtype[jnrA+0];
 769             vdwjidx0B        = 2*vdwtype[jnrB+0];
 770             vdwjidx0C        = 2*vdwtype[jnrC+0];
 771             vdwjidx0D        = 2*vdwtype[jnrD+0];
 772
 773             fjx0             = _mm_setzero_ps();
 774             fjy0             = _mm_setzero_ps();
 775             fjz0             = _mm_setzero_ps();
 776
 777             /**************************
 778              * CALCULATE INTERACTIONS *
 779              **************************/
 780
 781             /* Compute parameters for interactions between i and j atoms */
 782             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 783                                          vdwparam+vdwioffset0+vdwjidx0B,
 784                                          vdwparam+vdwioffset0+vdwjidx0C,
 785                                          vdwparam+vdwioffset0+vdwjidx0D,
 786                                          &c6_00,&c12_00);
 787
 788             /* LENNARD-JONES DISPERSION/REPULSION */
 789
 790             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 791             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 792
 793             fscal            = fvdw;
 794
 795              /* Update vectorial force */
 796             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 797             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 798             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 799
 800             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 801             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 802             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 803
 804             /**************************
 805              * CALCULATE INTERACTIONS *
 806              **************************/
 807
 808             /* Compute parameters for interactions between i and j atoms */
 809             qq10             = _mm_mul_ps(iq1,jq0);
 810
 811             /* REACTION-FIELD ELECTROSTATICS */
 812             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 813
 814             fscal            = felec;
 815
 816              /* Update vectorial force */
 817             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 818             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 819             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 820
 821             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 822             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 823             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 824
 825             /**************************
 826              * CALCULATE INTERACTIONS *
 827              **************************/
 828
 829             /* Compute parameters for interactions between i and j atoms */
 830             qq20             = _mm_mul_ps(iq2,jq0);
 831
 832             /* REACTION-FIELD ELECTROSTATICS */
 833             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 834
 835             fscal            = felec;
 836
 837              /* Update vectorial force */
 838             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 839             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 840             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 841
 842             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 843             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 844             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 845
 846             /**************************
 847              * CALCULATE INTERACTIONS *
 848              **************************/
 849
 850             /* Compute parameters for interactions between i and j atoms */
 851             qq30             = _mm_mul_ps(iq3,jq0);
 852
 853             /* REACTION-FIELD ELECTROSTATICS */
 854             felec            = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
 855
 856             fscal            = felec;
 857
 858              /* Update vectorial force */
 859             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 860             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 861             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 862
 863             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 864             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 865             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 866
 867             fjptrA             = f+j_coord_offsetA;
 868             fjptrB             = f+j_coord_offsetB;
 869             fjptrC             = f+j_coord_offsetC;
 870             fjptrD             = f+j_coord_offsetD;
 871
 872             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 873
 874             /* Inner loop uses 120 flops */
 875         }
 876
 877         if(jidx<j_index_end)
 878         {
 879
 880             /* Get j neighbor index, and coordinate index */
 881             jnrlistA         = jjnr[jidx];
 882             jnrlistB         = jjnr[jidx+1];
 883             jnrlistC         = jjnr[jidx+2];
 884             jnrlistD         = jjnr[jidx+3];
 885             /* Sign of each element will be negative for non-real atoms.
 886              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 887              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 888              */
 889             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 890             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 891             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 892             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 893             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 894             j_coord_offsetA  = DIM*jnrA;
 895             j_coord_offsetB  = DIM*jnrB;
 896             j_coord_offsetC  = DIM*jnrC;
 897             j_coord_offsetD  = DIM*jnrD;
 898
 899             /* load j atom coordinates */
 900             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 901                                               x+j_coord_offsetC,x+j_coord_offsetD,
 902                                               &jx0,&jy0,&jz0);
 903
 904             /* Calculate displacement vector */
 905             dx00             = _mm_sub_ps(ix0,jx0);
 906             dy00             = _mm_sub_ps(iy0,jy0);
 907             dz00             = _mm_sub_ps(iz0,jz0);
 908             dx10             = _mm_sub_ps(ix1,jx0);
 909             dy10             = _mm_sub_ps(iy1,jy0);
 910             dz10             = _mm_sub_ps(iz1,jz0);
 911             dx20             = _mm_sub_ps(ix2,jx0);
 912             dy20             = _mm_sub_ps(iy2,jy0);
 913             dz20             = _mm_sub_ps(iz2,jz0);
 914             dx30             = _mm_sub_ps(ix3,jx0);
 915             dy30             = _mm_sub_ps(iy3,jy0);
 916             dz30             = _mm_sub_ps(iz3,jz0);
 917
 918             /* Calculate squared distance and things based on it */
 919             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 920             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 921             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 922             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 923
 924             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 925             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 926             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 927
 928             rinvsq00         = gmx_mm_inv_ps(rsq00);
 929             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 930             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 931             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 932
 933             /* Load parameters for j particles */
 934             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 935                                                               charge+jnrC+0,charge+jnrD+0);
 936             vdwjidx0A        = 2*vdwtype[jnrA+0];
 937             vdwjidx0B        = 2*vdwtype[jnrB+0];
 938             vdwjidx0C        = 2*vdwtype[jnrC+0];
 939             vdwjidx0D        = 2*vdwtype[jnrD+0];
 940
 941             fjx0             = _mm_setzero_ps();
 942             fjy0             = _mm_setzero_ps();
 943             fjz0             = _mm_setzero_ps();
 944
 945             /**************************
 946              * CALCULATE INTERACTIONS *
 947              **************************/
 948
 949             /* Compute parameters for interactions between i and j atoms */
 950             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 951                                          vdwparam+vdwioffset0+vdwjidx0B,
 952                                          vdwparam+vdwioffset0+vdwjidx0C,
 953                                          vdwparam+vdwioffset0+vdwjidx0D,
 954                                          &c6_00,&c12_00);
 955
 956             /* LENNARD-JONES DISPERSION/REPULSION */
 957
 958             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 959             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 960
 961             fscal            = fvdw;
 962
 963             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 964
 965              /* Update vectorial force */
 966             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 967             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 968             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 969
 970             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 971             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 972             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 973
 974             /**************************
 975              * CALCULATE INTERACTIONS *
 976              **************************/
 977
 978             /* Compute parameters for interactions between i and j atoms */
 979             qq10             = _mm_mul_ps(iq1,jq0);
 980
 981             /* REACTION-FIELD ELECTROSTATICS */
 982             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 983
 984             fscal            = felec;
 985
 986             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 987
 988              /* Update vectorial force */
 989             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 990             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 991             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 992
 993             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 994             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 995             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 996
 997             /**************************
 998              * CALCULATE INTERACTIONS *
 999              **************************/
1000
1001             /* Compute parameters for interactions between i and j atoms */
1002             qq20             = _mm_mul_ps(iq2,jq0);
1003
1004             /* REACTION-FIELD ELECTROSTATICS */
1005             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1006
1007             fscal            = felec;
1008
1009             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1010
1011              /* Update vectorial force */
1012             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1013             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1014             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1015
1016             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1017             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1018             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1019
1020             /**************************
1021              * CALCULATE INTERACTIONS *
1022              **************************/
1023
1024             /* Compute parameters for interactions between i and j atoms */
1025             qq30             = _mm_mul_ps(iq3,jq0);
1026
1027             /* REACTION-FIELD ELECTROSTATICS */
1028             felec            = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
1029
1030             fscal            = felec;
1031
1032             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1033
1034              /* Update vectorial force */
1035             fix3             = _mm_macc_ps(dx30,fscal,fix3);
1036             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
1037             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
1038
1039             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
1040             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
1041             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
1042
1043             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1044             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1045             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1046             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1047
1048             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1049
1050             /* Inner loop uses 120 flops */
1051         }
1052
1053         /* End of innermost loop */
1054
1055         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1056                                               f+i_coord_offset,fshift+i_shift_offset);
1057
1058         /* Increment number of inner iterations */
1059         inneriter                  += j_index_end - j_index_start;
1060
1061         /* Outer loop uses 24 flops */
1062     }
1063
1064     /* Increment number of outer iterations */
1065     outeriter        += nri;
1066
1067     /* Update outer/inner flops */
1068
1069     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*120);
1070 }