src/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecCoul_VdwLJ_GeomW4P1_avx_128_fma_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_single.h"
  34 #include "kernelutil_x86_avx_128_fma_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_avx_128_fma_single
  38  * Electrostatics interaction: Coulomb
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_avx_128_fma_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwioffset3;
  76     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  77     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  78     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  79     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  80     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  81     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  82     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  83     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              nvdwtype;
  86     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  90     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  91     __m128           dummy_mask,cutoff_mask;
  92     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  93     __m128           one     = _mm_set1_ps(1.0);
  94     __m128           two     = _mm_set1_ps(2.0);
  95     x                = xx[0];
  96     f                = ff[0];
  97
  98     nri              = nlist->nri;
  99     iinr             = nlist->iinr;
 100     jindex           = nlist->jindex;
 101     jjnr             = nlist->jjnr;
 102     shiftidx         = nlist->shift;
 103     gid              = nlist->gid;
 104     shiftvec         = fr->shift_vec[0];
 105     fshift           = fr->fshift[0];
 106     facel            = _mm_set1_ps(fr->epsfac);
 107     charge           = mdatoms->chargeA;
 108     nvdwtype         = fr->ntype;
 109     vdwparam         = fr->nbfp;
 110     vdwtype          = mdatoms->typeA;
 111
 112     /* Setup water-specific parameters */
 113     inr              = nlist->iinr[0];
 114     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 115     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 116     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 117     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 118
 119     /* Avoid stupid compiler warnings */
 120     jnrA = jnrB = jnrC = jnrD = 0;
 121     j_coord_offsetA = 0;
 122     j_coord_offsetB = 0;
 123     j_coord_offsetC = 0;
 124     j_coord_offsetD = 0;
 125
 126     outeriter        = 0;
 127     inneriter        = 0;
 128
 129     for(iidx=0;iidx<4*DIM;iidx++)
 130     {
 131         scratch[iidx] = 0.0;
 132     }
 133
 134     /* Start outer loop over neighborlists */
 135     for(iidx=0; iidx<nri; iidx++)
 136     {
 137         /* Load shift vector for this list */
 138         i_shift_offset   = DIM*shiftidx[iidx];
 139
 140         /* Load limits for loop over neighbors */
 141         j_index_start    = jindex[iidx];
 142         j_index_end      = jindex[iidx+1];
 143
 144         /* Get outer coordinate index */
 145         inr              = iinr[iidx];
 146         i_coord_offset   = DIM*inr;
 147
 148         /* Load i particle coords and add shift vector */
 149         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 150                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 151
 152         fix0             = _mm_setzero_ps();
 153         fiy0             = _mm_setzero_ps();
 154         fiz0             = _mm_setzero_ps();
 155         fix1             = _mm_setzero_ps();
 156         fiy1             = _mm_setzero_ps();
 157         fiz1             = _mm_setzero_ps();
 158         fix2             = _mm_setzero_ps();
 159         fiy2             = _mm_setzero_ps();
 160         fiz2             = _mm_setzero_ps();
 161         fix3             = _mm_setzero_ps();
 162         fiy3             = _mm_setzero_ps();
 163         fiz3             = _mm_setzero_ps();
 164
 165         /* Reset potential sums */
 166         velecsum         = _mm_setzero_ps();
 167         vvdwsum          = _mm_setzero_ps();
 168
 169         /* Start inner kernel loop */
 170         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 171         {
 172
 173             /* Get j neighbor index, and coordinate index */
 174             jnrA             = jjnr[jidx];
 175             jnrB             = jjnr[jidx+1];
 176             jnrC             = jjnr[jidx+2];
 177             jnrD             = jjnr[jidx+3];
 178             j_coord_offsetA  = DIM*jnrA;
 179             j_coord_offsetB  = DIM*jnrB;
 180             j_coord_offsetC  = DIM*jnrC;
 181             j_coord_offsetD  = DIM*jnrD;
 182
 183             /* load j atom coordinates */
 184             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 185                                               x+j_coord_offsetC,x+j_coord_offsetD,
 186                                               &jx0,&jy0,&jz0);
 187
 188             /* Calculate displacement vector */
 189             dx00             = _mm_sub_ps(ix0,jx0);
 190             dy00             = _mm_sub_ps(iy0,jy0);
 191             dz00             = _mm_sub_ps(iz0,jz0);
 192             dx10             = _mm_sub_ps(ix1,jx0);
 193             dy10             = _mm_sub_ps(iy1,jy0);
 194             dz10             = _mm_sub_ps(iz1,jz0);
 195             dx20             = _mm_sub_ps(ix2,jx0);
 196             dy20             = _mm_sub_ps(iy2,jy0);
 197             dz20             = _mm_sub_ps(iz2,jz0);
 198             dx30             = _mm_sub_ps(ix3,jx0);
 199             dy30             = _mm_sub_ps(iy3,jy0);
 200             dz30             = _mm_sub_ps(iz3,jz0);
 201
 202             /* Calculate squared distance and things based on it */
 203             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 204             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 205             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 206             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 207
 208             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 209             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 210             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 211
 212             rinvsq00         = gmx_mm_inv_ps(rsq00);
 213             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 214             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 215             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 216
 217             /* Load parameters for j particles */
 218             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 219                                                               charge+jnrC+0,charge+jnrD+0);
 220             vdwjidx0A        = 2*vdwtype[jnrA+0];
 221             vdwjidx0B        = 2*vdwtype[jnrB+0];
 222             vdwjidx0C        = 2*vdwtype[jnrC+0];
 223             vdwjidx0D        = 2*vdwtype[jnrD+0];
 224
 225             fjx0             = _mm_setzero_ps();
 226             fjy0             = _mm_setzero_ps();
 227             fjz0             = _mm_setzero_ps();
 228
 229             /**************************
 230              * CALCULATE INTERACTIONS *
 231              **************************/
 232
 233             /* Compute parameters for interactions between i and j atoms */
 234             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 235                                          vdwparam+vdwioffset0+vdwjidx0B,
 236                                          vdwparam+vdwioffset0+vdwjidx0C,
 237                                          vdwparam+vdwioffset0+vdwjidx0D,
 238                                          &c6_00,&c12_00);
 239
 240             /* LENNARD-JONES DISPERSION/REPULSION */
 241
 242             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 243             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 244             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 245             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 246             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 247
 248             /* Update potential sum for this i atom from the interaction with this j atom. */
 249             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 250
 251             fscal            = fvdw;
 252
 253              /* Update vectorial force */
 254             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 255             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 256             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 257
 258             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 259             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 260             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 261
 262             /**************************
 263              * CALCULATE INTERACTIONS *
 264              **************************/
 265
 266             /* Compute parameters for interactions between i and j atoms */
 267             qq10             = _mm_mul_ps(iq1,jq0);
 268
 269             /* COULOMB ELECTROSTATICS */
 270             velec            = _mm_mul_ps(qq10,rinv10);
 271             felec            = _mm_mul_ps(velec,rinvsq10);
 272
 273             /* Update potential sum for this i atom from the interaction with this j atom. */
 274             velecsum         = _mm_add_ps(velecsum,velec);
 275
 276             fscal            = felec;
 277
 278              /* Update vectorial force */
 279             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 280             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 281             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 282
 283             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 284             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 285             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             /* Compute parameters for interactions between i and j atoms */
 292             qq20             = _mm_mul_ps(iq2,jq0);
 293
 294             /* COULOMB ELECTROSTATICS */
 295             velec            = _mm_mul_ps(qq20,rinv20);
 296             felec            = _mm_mul_ps(velec,rinvsq20);
 297
 298             /* Update potential sum for this i atom from the interaction with this j atom. */
 299             velecsum         = _mm_add_ps(velecsum,velec);
 300
 301             fscal            = felec;
 302
 303              /* Update vectorial force */
 304             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 305             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 306             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 307
 308             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 309             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 310             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 311
 312             /**************************
 313              * CALCULATE INTERACTIONS *
 314              **************************/
 315
 316             /* Compute parameters for interactions between i and j atoms */
 317             qq30             = _mm_mul_ps(iq3,jq0);
 318
 319             /* COULOMB ELECTROSTATICS */
 320             velec            = _mm_mul_ps(qq30,rinv30);
 321             felec            = _mm_mul_ps(velec,rinvsq30);
 322
 323             /* Update potential sum for this i atom from the interaction with this j atom. */
 324             velecsum         = _mm_add_ps(velecsum,velec);
 325
 326             fscal            = felec;
 327
 328              /* Update vectorial force */
 329             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 330             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 331             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 332
 333             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 334             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 335             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 336
 337             fjptrA             = f+j_coord_offsetA;
 338             fjptrB             = f+j_coord_offsetB;
 339             fjptrC             = f+j_coord_offsetC;
 340             fjptrD             = f+j_coord_offsetD;
 341
 342             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 343
 344             /* Inner loop uses 128 flops */
 345         }
 346
 347         if(jidx<j_index_end)
 348         {
 349
 350             /* Get j neighbor index, and coordinate index */
 351             jnrlistA         = jjnr[jidx];
 352             jnrlistB         = jjnr[jidx+1];
 353             jnrlistC         = jjnr[jidx+2];
 354             jnrlistD         = jjnr[jidx+3];
 355             /* Sign of each element will be negative for non-real atoms.
 356              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 357              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 358              */
 359             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 360             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 361             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 362             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 363             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 364             j_coord_offsetA  = DIM*jnrA;
 365             j_coord_offsetB  = DIM*jnrB;
 366             j_coord_offsetC  = DIM*jnrC;
 367             j_coord_offsetD  = DIM*jnrD;
 368
 369             /* load j atom coordinates */
 370             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 371                                               x+j_coord_offsetC,x+j_coord_offsetD,
 372                                               &jx0,&jy0,&jz0);
 373
 374             /* Calculate displacement vector */
 375             dx00             = _mm_sub_ps(ix0,jx0);
 376             dy00             = _mm_sub_ps(iy0,jy0);
 377             dz00             = _mm_sub_ps(iz0,jz0);
 378             dx10             = _mm_sub_ps(ix1,jx0);
 379             dy10             = _mm_sub_ps(iy1,jy0);
 380             dz10             = _mm_sub_ps(iz1,jz0);
 381             dx20             = _mm_sub_ps(ix2,jx0);
 382             dy20             = _mm_sub_ps(iy2,jy0);
 383             dz20             = _mm_sub_ps(iz2,jz0);
 384             dx30             = _mm_sub_ps(ix3,jx0);
 385             dy30             = _mm_sub_ps(iy3,jy0);
 386             dz30             = _mm_sub_ps(iz3,jz0);
 387
 388             /* Calculate squared distance and things based on it */
 389             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 390             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 391             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 392             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 393
 394             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 395             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 396             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 397
 398             rinvsq00         = gmx_mm_inv_ps(rsq00);
 399             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 400             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 401             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 402
 403             /* Load parameters for j particles */
 404             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 405                                                               charge+jnrC+0,charge+jnrD+0);
 406             vdwjidx0A        = 2*vdwtype[jnrA+0];
 407             vdwjidx0B        = 2*vdwtype[jnrB+0];
 408             vdwjidx0C        = 2*vdwtype[jnrC+0];
 409             vdwjidx0D        = 2*vdwtype[jnrD+0];
 410
 411             fjx0             = _mm_setzero_ps();
 412             fjy0             = _mm_setzero_ps();
 413             fjz0             = _mm_setzero_ps();
 414
 415             /**************************
 416              * CALCULATE INTERACTIONS *
 417              **************************/
 418
 419             /* Compute parameters for interactions between i and j atoms */
 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             /* LENNARD-JONES DISPERSION/REPULSION */
 427
 428             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 429             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 430             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 431             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 432             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 436             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 437
 438             fscal            = fvdw;
 439
 440             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 441
 442              /* Update vectorial force */
 443             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 444             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 445             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 446
 447             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 448             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 449             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 450
 451             /**************************
 452              * CALCULATE INTERACTIONS *
 453              **************************/
 454
 455             /* Compute parameters for interactions between i and j atoms */
 456             qq10             = _mm_mul_ps(iq1,jq0);
 457
 458             /* COULOMB ELECTROSTATICS */
 459             velec            = _mm_mul_ps(qq10,rinv10);
 460             felec            = _mm_mul_ps(velec,rinvsq10);
 461
 462             /* Update potential sum for this i atom from the interaction with this j atom. */
 463             velec            = _mm_andnot_ps(dummy_mask,velec);
 464             velecsum         = _mm_add_ps(velecsum,velec);
 465
 466             fscal            = felec;
 467
 468             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 469
 470              /* Update vectorial force */
 471             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 472             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 473             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 474
 475             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 476             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 477             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 478
 479             /**************************
 480              * CALCULATE INTERACTIONS *
 481              **************************/
 482
 483             /* Compute parameters for interactions between i and j atoms */
 484             qq20             = _mm_mul_ps(iq2,jq0);
 485
 486             /* COULOMB ELECTROSTATICS */
 487             velec            = _mm_mul_ps(qq20,rinv20);
 488             felec            = _mm_mul_ps(velec,rinvsq20);
 489
 490             /* Update potential sum for this i atom from the interaction with this j atom. */
 491             velec            = _mm_andnot_ps(dummy_mask,velec);
 492             velecsum         = _mm_add_ps(velecsum,velec);
 493
 494             fscal            = felec;
 495
 496             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 497
 498              /* Update vectorial force */
 499             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 500             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 501             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 502
 503             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 504             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 505             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 506
 507             /**************************
 508              * CALCULATE INTERACTIONS *
 509              **************************/
 510
 511             /* Compute parameters for interactions between i and j atoms */
 512             qq30             = _mm_mul_ps(iq3,jq0);
 513
 514             /* COULOMB ELECTROSTATICS */
 515             velec            = _mm_mul_ps(qq30,rinv30);
 516             felec            = _mm_mul_ps(velec,rinvsq30);
 517
 518             /* Update potential sum for this i atom from the interaction with this j atom. */
 519             velec            = _mm_andnot_ps(dummy_mask,velec);
 520             velecsum         = _mm_add_ps(velecsum,velec);
 521
 522             fscal            = felec;
 523
 524             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 525
 526              /* Update vectorial force */
 527             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 528             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 529             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 530
 531             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 532             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 533             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 534
 535             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 536             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 537             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 538             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 539
 540             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 541
 542             /* Inner loop uses 128 flops */
 543         }
 544
 545         /* End of innermost loop */
 546
 547         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 548                                               f+i_coord_offset,fshift+i_shift_offset);
 549
 550         ggid                        = gid[iidx];
 551         /* Update potential energies */
 552         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 553         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 554
 555         /* Increment number of inner iterations */
 556         inneriter                  += j_index_end - j_index_start;
 557
 558         /* Outer loop uses 26 flops */
 559     }
 560
 561     /* Increment number of outer iterations */
 562     outeriter        += nri;
 563
 564     /* Update outer/inner flops */
 565
 566     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*128);
 567 }
 568 /*
 569  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_avx_128_fma_single
 570  * Electrostatics interaction: Coulomb
 571  * VdW interaction:            LennardJones
 572  * Geometry:                   Water4-Particle
 573  * Calculate force/pot:        Force
 574  */
 575 void
 576 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_avx_128_fma_single
 577                     (t_nblist * gmx_restrict                nlist,
 578                      rvec * gmx_restrict                    xx,
 579                      rvec * gmx_restrict                    ff,
 580                      t_forcerec * gmx_restrict              fr,
 581                      t_mdatoms * gmx_restrict               mdatoms,
 582                      nb_kernel_data_t * gmx_restrict        kernel_data,
 583                      t_nrnb * gmx_restrict                  nrnb)
 584 {
 585     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 586      * just 0 for non-waters.
 587      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 588      * jnr indices corresponding to data put in the four positions in the SIMD register.
 589      */
 590     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 591     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 592     int              jnrA,jnrB,jnrC,jnrD;
 593     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 594     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 595     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 596     real             rcutoff_scalar;
 597     real             *shiftvec,*fshift,*x,*f;
 598     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 599     real             scratch[4*DIM];
 600     __m128           fscal,rcutoff,rcutoff2,jidxall;
 601     int              vdwioffset0;
 602     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 603     int              vdwioffset1;
 604     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 605     int              vdwioffset2;
 606     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 607     int              vdwioffset3;
 608     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 609     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 610     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 611     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 612     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 613     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 614     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 615     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 616     real             *charge;
 617     int              nvdwtype;
 618     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 619     int              *vdwtype;
 620     real             *vdwparam;
 621     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 622     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 623     __m128           dummy_mask,cutoff_mask;
 624     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 625     __m128           one     = _mm_set1_ps(1.0);
 626     __m128           two     = _mm_set1_ps(2.0);
 627     x                = xx[0];
 628     f                = ff[0];
 629
 630     nri              = nlist->nri;
 631     iinr             = nlist->iinr;
 632     jindex           = nlist->jindex;
 633     jjnr             = nlist->jjnr;
 634     shiftidx         = nlist->shift;
 635     gid              = nlist->gid;
 636     shiftvec         = fr->shift_vec[0];
 637     fshift           = fr->fshift[0];
 638     facel            = _mm_set1_ps(fr->epsfac);
 639     charge           = mdatoms->chargeA;
 640     nvdwtype         = fr->ntype;
 641     vdwparam         = fr->nbfp;
 642     vdwtype          = mdatoms->typeA;
 643
 644     /* Setup water-specific parameters */
 645     inr              = nlist->iinr[0];
 646     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 647     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 648     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 649     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 650
 651     /* Avoid stupid compiler warnings */
 652     jnrA = jnrB = jnrC = jnrD = 0;
 653     j_coord_offsetA = 0;
 654     j_coord_offsetB = 0;
 655     j_coord_offsetC = 0;
 656     j_coord_offsetD = 0;
 657
 658     outeriter        = 0;
 659     inneriter        = 0;
 660
 661     for(iidx=0;iidx<4*DIM;iidx++)
 662     {
 663         scratch[iidx] = 0.0;
 664     }
 665
 666     /* Start outer loop over neighborlists */
 667     for(iidx=0; iidx<nri; iidx++)
 668     {
 669         /* Load shift vector for this list */
 670         i_shift_offset   = DIM*shiftidx[iidx];
 671
 672         /* Load limits for loop over neighbors */
 673         j_index_start    = jindex[iidx];
 674         j_index_end      = jindex[iidx+1];
 675
 676         /* Get outer coordinate index */
 677         inr              = iinr[iidx];
 678         i_coord_offset   = DIM*inr;
 679
 680         /* Load i particle coords and add shift vector */
 681         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 682                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 683
 684         fix0             = _mm_setzero_ps();
 685         fiy0             = _mm_setzero_ps();
 686         fiz0             = _mm_setzero_ps();
 687         fix1             = _mm_setzero_ps();
 688         fiy1             = _mm_setzero_ps();
 689         fiz1             = _mm_setzero_ps();
 690         fix2             = _mm_setzero_ps();
 691         fiy2             = _mm_setzero_ps();
 692         fiz2             = _mm_setzero_ps();
 693         fix3             = _mm_setzero_ps();
 694         fiy3             = _mm_setzero_ps();
 695         fiz3             = _mm_setzero_ps();
 696
 697         /* Start inner kernel loop */
 698         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 699         {
 700
 701             /* Get j neighbor index, and coordinate index */
 702             jnrA             = jjnr[jidx];
 703             jnrB             = jjnr[jidx+1];
 704             jnrC             = jjnr[jidx+2];
 705             jnrD             = jjnr[jidx+3];
 706             j_coord_offsetA  = DIM*jnrA;
 707             j_coord_offsetB  = DIM*jnrB;
 708             j_coord_offsetC  = DIM*jnrC;
 709             j_coord_offsetD  = DIM*jnrD;
 710
 711             /* load j atom coordinates */
 712             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 713                                               x+j_coord_offsetC,x+j_coord_offsetD,
 714                                               &jx0,&jy0,&jz0);
 715
 716             /* Calculate displacement vector */
 717             dx00             = _mm_sub_ps(ix0,jx0);
 718             dy00             = _mm_sub_ps(iy0,jy0);
 719             dz00             = _mm_sub_ps(iz0,jz0);
 720             dx10             = _mm_sub_ps(ix1,jx0);
 721             dy10             = _mm_sub_ps(iy1,jy0);
 722             dz10             = _mm_sub_ps(iz1,jz0);
 723             dx20             = _mm_sub_ps(ix2,jx0);
 724             dy20             = _mm_sub_ps(iy2,jy0);
 725             dz20             = _mm_sub_ps(iz2,jz0);
 726             dx30             = _mm_sub_ps(ix3,jx0);
 727             dy30             = _mm_sub_ps(iy3,jy0);
 728             dz30             = _mm_sub_ps(iz3,jz0);
 729
 730             /* Calculate squared distance and things based on it */
 731             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 732             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 733             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 734             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 735
 736             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 737             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 738             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 739
 740             rinvsq00         = gmx_mm_inv_ps(rsq00);
 741             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 742             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 743             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 744
 745             /* Load parameters for j particles */
 746             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 747                                                               charge+jnrC+0,charge+jnrD+0);
 748             vdwjidx0A        = 2*vdwtype[jnrA+0];
 749             vdwjidx0B        = 2*vdwtype[jnrB+0];
 750             vdwjidx0C        = 2*vdwtype[jnrC+0];
 751             vdwjidx0D        = 2*vdwtype[jnrD+0];
 752
 753             fjx0             = _mm_setzero_ps();
 754             fjy0             = _mm_setzero_ps();
 755             fjz0             = _mm_setzero_ps();
 756
 757             /**************************
 758              * CALCULATE INTERACTIONS *
 759              **************************/
 760
 761             /* Compute parameters for interactions between i and j atoms */
 762             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 763                                          vdwparam+vdwioffset0+vdwjidx0B,
 764                                          vdwparam+vdwioffset0+vdwjidx0C,
 765                                          vdwparam+vdwioffset0+vdwjidx0D,
 766                                          &c6_00,&c12_00);
 767
 768             /* LENNARD-JONES DISPERSION/REPULSION */
 769
 770             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 771             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 772
 773             fscal            = fvdw;
 774
 775              /* Update vectorial force */
 776             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 777             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 778             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 779
 780             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 781             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 782             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 783
 784             /**************************
 785              * CALCULATE INTERACTIONS *
 786              **************************/
 787
 788             /* Compute parameters for interactions between i and j atoms */
 789             qq10             = _mm_mul_ps(iq1,jq0);
 790
 791             /* COULOMB ELECTROSTATICS */
 792             velec            = _mm_mul_ps(qq10,rinv10);
 793             felec            = _mm_mul_ps(velec,rinvsq10);
 794
 795             fscal            = felec;
 796
 797              /* Update vectorial force */
 798             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 799             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 800             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 801
 802             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 803             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 804             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 805
 806             /**************************
 807              * CALCULATE INTERACTIONS *
 808              **************************/
 809
 810             /* Compute parameters for interactions between i and j atoms */
 811             qq20             = _mm_mul_ps(iq2,jq0);
 812
 813             /* COULOMB ELECTROSTATICS */
 814             velec            = _mm_mul_ps(qq20,rinv20);
 815             felec            = _mm_mul_ps(velec,rinvsq20);
 816
 817             fscal            = felec;
 818
 819              /* Update vectorial force */
 820             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 821             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 822             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 823
 824             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 825             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 826             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 827
 828             /**************************
 829              * CALCULATE INTERACTIONS *
 830              **************************/
 831
 832             /* Compute parameters for interactions between i and j atoms */
 833             qq30             = _mm_mul_ps(iq3,jq0);
 834
 835             /* COULOMB ELECTROSTATICS */
 836             velec            = _mm_mul_ps(qq30,rinv30);
 837             felec            = _mm_mul_ps(velec,rinvsq30);
 838
 839             fscal            = felec;
 840
 841              /* Update vectorial force */
 842             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 843             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 844             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 845
 846             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 847             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 848             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 849
 850             fjptrA             = f+j_coord_offsetA;
 851             fjptrB             = f+j_coord_offsetB;
 852             fjptrC             = f+j_coord_offsetC;
 853             fjptrD             = f+j_coord_offsetD;
 854
 855             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 856
 857             /* Inner loop uses 120 flops */
 858         }
 859
 860         if(jidx<j_index_end)
 861         {
 862
 863             /* Get j neighbor index, and coordinate index */
 864             jnrlistA         = jjnr[jidx];
 865             jnrlistB         = jjnr[jidx+1];
 866             jnrlistC         = jjnr[jidx+2];
 867             jnrlistD         = jjnr[jidx+3];
 868             /* Sign of each element will be negative for non-real atoms.
 869              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 870              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 871              */
 872             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 873             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 874             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 875             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 876             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 877             j_coord_offsetA  = DIM*jnrA;
 878             j_coord_offsetB  = DIM*jnrB;
 879             j_coord_offsetC  = DIM*jnrC;
 880             j_coord_offsetD  = DIM*jnrD;
 881
 882             /* load j atom coordinates */
 883             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 884                                               x+j_coord_offsetC,x+j_coord_offsetD,
 885                                               &jx0,&jy0,&jz0);
 886
 887             /* Calculate displacement vector */
 888             dx00             = _mm_sub_ps(ix0,jx0);
 889             dy00             = _mm_sub_ps(iy0,jy0);
 890             dz00             = _mm_sub_ps(iz0,jz0);
 891             dx10             = _mm_sub_ps(ix1,jx0);
 892             dy10             = _mm_sub_ps(iy1,jy0);
 893             dz10             = _mm_sub_ps(iz1,jz0);
 894             dx20             = _mm_sub_ps(ix2,jx0);
 895             dy20             = _mm_sub_ps(iy2,jy0);
 896             dz20             = _mm_sub_ps(iz2,jz0);
 897             dx30             = _mm_sub_ps(ix3,jx0);
 898             dy30             = _mm_sub_ps(iy3,jy0);
 899             dz30             = _mm_sub_ps(iz3,jz0);
 900
 901             /* Calculate squared distance and things based on it */
 902             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 903             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 904             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 905             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 906
 907             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 908             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 909             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 910
 911             rinvsq00         = gmx_mm_inv_ps(rsq00);
 912             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 913             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 914             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 915
 916             /* Load parameters for j particles */
 917             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 918                                                               charge+jnrC+0,charge+jnrD+0);
 919             vdwjidx0A        = 2*vdwtype[jnrA+0];
 920             vdwjidx0B        = 2*vdwtype[jnrB+0];
 921             vdwjidx0C        = 2*vdwtype[jnrC+0];
 922             vdwjidx0D        = 2*vdwtype[jnrD+0];
 923
 924             fjx0             = _mm_setzero_ps();
 925             fjy0             = _mm_setzero_ps();
 926             fjz0             = _mm_setzero_ps();
 927
 928             /**************************
 929              * CALCULATE INTERACTIONS *
 930              **************************/
 931
 932             /* Compute parameters for interactions between i and j atoms */
 933             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 934                                          vdwparam+vdwioffset0+vdwjidx0B,
 935                                          vdwparam+vdwioffset0+vdwjidx0C,
 936                                          vdwparam+vdwioffset0+vdwjidx0D,
 937                                          &c6_00,&c12_00);
 938
 939             /* LENNARD-JONES DISPERSION/REPULSION */
 940
 941             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 942             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 943
 944             fscal            = fvdw;
 945
 946             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 947
 948              /* Update vectorial force */
 949             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 950             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 951             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 952
 953             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 954             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 955             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 956
 957             /**************************
 958              * CALCULATE INTERACTIONS *
 959              **************************/
 960
 961             /* Compute parameters for interactions between i and j atoms */
 962             qq10             = _mm_mul_ps(iq1,jq0);
 963
 964             /* COULOMB ELECTROSTATICS */
 965             velec            = _mm_mul_ps(qq10,rinv10);
 966             felec            = _mm_mul_ps(velec,rinvsq10);
 967
 968             fscal            = felec;
 969
 970             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 971
 972              /* Update vectorial force */
 973             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 974             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 975             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 976
 977             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 978             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 979             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 980
 981             /**************************
 982              * CALCULATE INTERACTIONS *
 983              **************************/
 984
 985             /* Compute parameters for interactions between i and j atoms */
 986             qq20             = _mm_mul_ps(iq2,jq0);
 987
 988             /* COULOMB ELECTROSTATICS */
 989             velec            = _mm_mul_ps(qq20,rinv20);
 990             felec            = _mm_mul_ps(velec,rinvsq20);
 991
 992             fscal            = felec;
 993
 994             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 995
 996              /* Update vectorial force */
 997             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 998             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 999             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1000
1001             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1002             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1003             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1004
1005             /**************************
1006              * CALCULATE INTERACTIONS *
1007              **************************/
1008
1009             /* Compute parameters for interactions between i and j atoms */
1010             qq30             = _mm_mul_ps(iq3,jq0);
1011
1012             /* COULOMB ELECTROSTATICS */
1013             velec            = _mm_mul_ps(qq30,rinv30);
1014             felec            = _mm_mul_ps(velec,rinvsq30);
1015
1016             fscal            = felec;
1017
1018             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1019
1020              /* Update vectorial force */
1021             fix3             = _mm_macc_ps(dx30,fscal,fix3);
1022             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
1023             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
1024
1025             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
1026             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
1027             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
1028
1029             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1030             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1031             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1032             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1033
1034             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1035
1036             /* Inner loop uses 120 flops */
1037         }
1038
1039         /* End of innermost loop */
1040
1041         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1042                                               f+i_coord_offset,fshift+i_shift_offset);
1043
1044         /* Increment number of inner iterations */
1045         inneriter                  += j_index_end - j_index_start;
1046
1047         /* Outer loop uses 24 flops */
1048     }
1049
1050     /* Increment number of outer iterations */
1051     outeriter        += nri;
1052
1053     /* Update outer/inner flops */
1054
1055     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*120);
1056 }