src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_avx_128_fma_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  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_double 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_double.h"
  48 #include "kernelutil_x86_avx_128_fma_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_avx_128_fma_double
  52  * Electrostatics interaction: Coulomb
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_avx_128_fma_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwjidx0A,vdwjidx0B;
  87     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  89     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  90     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  91     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  98     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  99     __m128i          vfitab;
 100     __m128i          ifour       = _mm_set1_epi32(4);
 101     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 102     real             *vftab;
 103     __m128d          dummy_mask,cutoff_mask;
 104     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 105     __m128d          one     = _mm_set1_pd(1.0);
 106     __m128d          two     = _mm_set1_pd(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = _mm_set1_pd(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     vftab            = kernel_data->table_vdw->data;
 125     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 126
 127     /* Setup water-specific parameters */
 128     inr              = nlist->iinr[0];
 129     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 130     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 131     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 132     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 133
 134     /* Avoid stupid compiler warnings */
 135     jnrA = jnrB = 0;
 136     j_coord_offsetA = 0;
 137     j_coord_offsetB = 0;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     /* Start outer loop over neighborlists */
 143     for(iidx=0; iidx<nri; iidx++)
 144     {
 145         /* Load shift vector for this list */
 146         i_shift_offset   = DIM*shiftidx[iidx];
 147
 148         /* Load limits for loop over neighbors */
 149         j_index_start    = jindex[iidx];
 150         j_index_end      = jindex[iidx+1];
 151
 152         /* Get outer coordinate index */
 153         inr              = iinr[iidx];
 154         i_coord_offset   = DIM*inr;
 155
 156         /* Load i particle coords and add shift vector */
 157         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 158                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 159
 160         fix0             = _mm_setzero_pd();
 161         fiy0             = _mm_setzero_pd();
 162         fiz0             = _mm_setzero_pd();
 163         fix1             = _mm_setzero_pd();
 164         fiy1             = _mm_setzero_pd();
 165         fiz1             = _mm_setzero_pd();
 166         fix2             = _mm_setzero_pd();
 167         fiy2             = _mm_setzero_pd();
 168         fiz2             = _mm_setzero_pd();
 169
 170         /* Reset potential sums */
 171         velecsum         = _mm_setzero_pd();
 172         vvdwsum          = _mm_setzero_pd();
 173
 174         /* Start inner kernel loop */
 175         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 176         {
 177
 178             /* Get j neighbor index, and coordinate index */
 179             jnrA             = jjnr[jidx];
 180             jnrB             = jjnr[jidx+1];
 181             j_coord_offsetA  = DIM*jnrA;
 182             j_coord_offsetB  = DIM*jnrB;
 183
 184             /* load j atom coordinates */
 185             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 186                                               &jx0,&jy0,&jz0);
 187
 188             /* Calculate displacement vector */
 189             dx00             = _mm_sub_pd(ix0,jx0);
 190             dy00             = _mm_sub_pd(iy0,jy0);
 191             dz00             = _mm_sub_pd(iz0,jz0);
 192             dx10             = _mm_sub_pd(ix1,jx0);
 193             dy10             = _mm_sub_pd(iy1,jy0);
 194             dz10             = _mm_sub_pd(iz1,jz0);
 195             dx20             = _mm_sub_pd(ix2,jx0);
 196             dy20             = _mm_sub_pd(iy2,jy0);
 197             dz20             = _mm_sub_pd(iz2,jz0);
 198
 199             /* Calculate squared distance and things based on it */
 200             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 201             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 202             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 203
 204             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 205             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 206             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 207
 208             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 209             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 210             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 211
 212             /* Load parameters for j particles */
 213             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 214             vdwjidx0A        = 2*vdwtype[jnrA+0];
 215             vdwjidx0B        = 2*vdwtype[jnrB+0];
 216
 217             fjx0             = _mm_setzero_pd();
 218             fjy0             = _mm_setzero_pd();
 219             fjz0             = _mm_setzero_pd();
 220
 221             /**************************
 222              * CALCULATE INTERACTIONS *
 223              **************************/
 224
 225             r00              = _mm_mul_pd(rsq00,rinv00);
 226
 227             /* Compute parameters for interactions between i and j atoms */
 228             qq00             = _mm_mul_pd(iq0,jq0);
 229             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 230                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 231
 232             /* Calculate table index by multiplying r with table scale and truncate to integer */
 233             rt               = _mm_mul_pd(r00,vftabscale);
 234             vfitab           = _mm_cvttpd_epi32(rt);
 235 #ifdef __XOP__
 236             vfeps            = _mm_frcz_pd(rt);
 237 #else
 238             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 239 #endif
 240             twovfeps         = _mm_add_pd(vfeps,vfeps);
 241             vfitab           = _mm_slli_epi32(vfitab,3);
 242
 243             /* COULOMB ELECTROSTATICS */
 244             velec            = _mm_mul_pd(qq00,rinv00);
 245             felec            = _mm_mul_pd(velec,rinvsq00);
 246
 247             /* CUBIC SPLINE TABLE DISPERSION */
 248             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 249             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 250             GMX_MM_TRANSPOSE2_PD(Y,F);
 251             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 252             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 253             GMX_MM_TRANSPOSE2_PD(G,H);
 254             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 255             VV               = _mm_macc_pd(vfeps,Fp,Y);
 256             vvdw6            = _mm_mul_pd(c6_00,VV);
 257             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 258             fvdw6            = _mm_mul_pd(c6_00,FF);
 259
 260             /* CUBIC SPLINE TABLE REPULSION */
 261             vfitab           = _mm_add_epi32(vfitab,ifour);
 262             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 263             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 264             GMX_MM_TRANSPOSE2_PD(Y,F);
 265             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 266             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 267             GMX_MM_TRANSPOSE2_PD(G,H);
 268             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 269             VV               = _mm_macc_pd(vfeps,Fp,Y);
 270             vvdw12           = _mm_mul_pd(c12_00,VV);
 271             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 272             fvdw12           = _mm_mul_pd(c12_00,FF);
 273             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 274             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 275
 276             /* Update potential sum for this i atom from the interaction with this j atom. */
 277             velecsum         = _mm_add_pd(velecsum,velec);
 278             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 279
 280             fscal            = _mm_add_pd(felec,fvdw);
 281
 282             /* Update vectorial force */
 283             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 284             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 285             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 286
 287             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 288             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 289             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 290
 291             /**************************
 292              * CALCULATE INTERACTIONS *
 293              **************************/
 294
 295             /* Compute parameters for interactions between i and j atoms */
 296             qq10             = _mm_mul_pd(iq1,jq0);
 297
 298             /* COULOMB ELECTROSTATICS */
 299             velec            = _mm_mul_pd(qq10,rinv10);
 300             felec            = _mm_mul_pd(velec,rinvsq10);
 301
 302             /* Update potential sum for this i atom from the interaction with this j atom. */
 303             velecsum         = _mm_add_pd(velecsum,velec);
 304
 305             fscal            = felec;
 306
 307             /* Update vectorial force */
 308             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 309             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 310             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 311
 312             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 313             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 314             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 315
 316             /**************************
 317              * CALCULATE INTERACTIONS *
 318              **************************/
 319
 320             /* Compute parameters for interactions between i and j atoms */
 321             qq20             = _mm_mul_pd(iq2,jq0);
 322
 323             /* COULOMB ELECTROSTATICS */
 324             velec            = _mm_mul_pd(qq20,rinv20);
 325             felec            = _mm_mul_pd(velec,rinvsq20);
 326
 327             /* Update potential sum for this i atom from the interaction with this j atom. */
 328             velecsum         = _mm_add_pd(velecsum,velec);
 329
 330             fscal            = felec;
 331
 332             /* Update vectorial force */
 333             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 334             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 335             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 336
 337             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 338             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 339             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 340
 341             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 342
 343             /* Inner loop uses 131 flops */
 344         }
 345
 346         if(jidx<j_index_end)
 347         {
 348
 349             jnrA             = jjnr[jidx];
 350             j_coord_offsetA  = DIM*jnrA;
 351
 352             /* load j atom coordinates */
 353             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 354                                               &jx0,&jy0,&jz0);
 355
 356             /* Calculate displacement vector */
 357             dx00             = _mm_sub_pd(ix0,jx0);
 358             dy00             = _mm_sub_pd(iy0,jy0);
 359             dz00             = _mm_sub_pd(iz0,jz0);
 360             dx10             = _mm_sub_pd(ix1,jx0);
 361             dy10             = _mm_sub_pd(iy1,jy0);
 362             dz10             = _mm_sub_pd(iz1,jz0);
 363             dx20             = _mm_sub_pd(ix2,jx0);
 364             dy20             = _mm_sub_pd(iy2,jy0);
 365             dz20             = _mm_sub_pd(iz2,jz0);
 366
 367             /* Calculate squared distance and things based on it */
 368             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 369             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 370             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 371
 372             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 373             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 374             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 375
 376             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 377             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 378             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 379
 380             /* Load parameters for j particles */
 381             jq0              = _mm_load_sd(charge+jnrA+0);
 382             vdwjidx0A        = 2*vdwtype[jnrA+0];
 383
 384             fjx0             = _mm_setzero_pd();
 385             fjy0             = _mm_setzero_pd();
 386             fjz0             = _mm_setzero_pd();
 387
 388             /**************************
 389              * CALCULATE INTERACTIONS *
 390              **************************/
 391
 392             r00              = _mm_mul_pd(rsq00,rinv00);
 393
 394             /* Compute parameters for interactions between i and j atoms */
 395             qq00             = _mm_mul_pd(iq0,jq0);
 396             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 397
 398             /* Calculate table index by multiplying r with table scale and truncate to integer */
 399             rt               = _mm_mul_pd(r00,vftabscale);
 400             vfitab           = _mm_cvttpd_epi32(rt);
 401 #ifdef __XOP__
 402             vfeps            = _mm_frcz_pd(rt);
 403 #else
 404             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 405 #endif
 406             twovfeps         = _mm_add_pd(vfeps,vfeps);
 407             vfitab           = _mm_slli_epi32(vfitab,3);
 408
 409             /* COULOMB ELECTROSTATICS */
 410             velec            = _mm_mul_pd(qq00,rinv00);
 411             felec            = _mm_mul_pd(velec,rinvsq00);
 412
 413             /* CUBIC SPLINE TABLE DISPERSION */
 414             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 415             F                = _mm_setzero_pd();
 416             GMX_MM_TRANSPOSE2_PD(Y,F);
 417             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 418             H                = _mm_setzero_pd();
 419             GMX_MM_TRANSPOSE2_PD(G,H);
 420             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 421             VV               = _mm_macc_pd(vfeps,Fp,Y);
 422             vvdw6            = _mm_mul_pd(c6_00,VV);
 423             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 424             fvdw6            = _mm_mul_pd(c6_00,FF);
 425
 426             /* CUBIC SPLINE TABLE REPULSION */
 427             vfitab           = _mm_add_epi32(vfitab,ifour);
 428             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 429             F                = _mm_setzero_pd();
 430             GMX_MM_TRANSPOSE2_PD(Y,F);
 431             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 432             H                = _mm_setzero_pd();
 433             GMX_MM_TRANSPOSE2_PD(G,H);
 434             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 435             VV               = _mm_macc_pd(vfeps,Fp,Y);
 436             vvdw12           = _mm_mul_pd(c12_00,VV);
 437             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 438             fvdw12           = _mm_mul_pd(c12_00,FF);
 439             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 440             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 441
 442             /* Update potential sum for this i atom from the interaction with this j atom. */
 443             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 444             velecsum         = _mm_add_pd(velecsum,velec);
 445             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 446             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 447
 448             fscal            = _mm_add_pd(felec,fvdw);
 449
 450             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 451
 452             /* Update vectorial force */
 453             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 454             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 455             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 456
 457             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 458             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 459             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             /* Compute parameters for interactions between i and j atoms */
 466             qq10             = _mm_mul_pd(iq1,jq0);
 467
 468             /* COULOMB ELECTROSTATICS */
 469             velec            = _mm_mul_pd(qq10,rinv10);
 470             felec            = _mm_mul_pd(velec,rinvsq10);
 471
 472             /* Update potential sum for this i atom from the interaction with this j atom. */
 473             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 474             velecsum         = _mm_add_pd(velecsum,velec);
 475
 476             fscal            = felec;
 477
 478             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 479
 480             /* Update vectorial force */
 481             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 482             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 483             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 484
 485             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 486             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 487             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             /* Compute parameters for interactions between i and j atoms */
 494             qq20             = _mm_mul_pd(iq2,jq0);
 495
 496             /* COULOMB ELECTROSTATICS */
 497             velec            = _mm_mul_pd(qq20,rinv20);
 498             felec            = _mm_mul_pd(velec,rinvsq20);
 499
 500             /* Update potential sum for this i atom from the interaction with this j atom. */
 501             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 502             velecsum         = _mm_add_pd(velecsum,velec);
 503
 504             fscal            = felec;
 505
 506             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 507
 508             /* Update vectorial force */
 509             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 510             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 511             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 512
 513             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 514             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 515             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 516
 517             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 518
 519             /* Inner loop uses 131 flops */
 520         }
 521
 522         /* End of innermost loop */
 523
 524         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 525                                               f+i_coord_offset,fshift+i_shift_offset);
 526
 527         ggid                        = gid[iidx];
 528         /* Update potential energies */
 529         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 530         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 531
 532         /* Increment number of inner iterations */
 533         inneriter                  += j_index_end - j_index_start;
 534
 535         /* Outer loop uses 20 flops */
 536     }
 537
 538     /* Increment number of outer iterations */
 539     outeriter        += nri;
 540
 541     /* Update outer/inner flops */
 542
 543     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*131);
 544 }
 545 /*
 546  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_128_fma_double
 547  * Electrostatics interaction: Coulomb
 548  * VdW interaction:            CubicSplineTable
 549  * Geometry:                   Water3-Particle
 550  * Calculate force/pot:        Force
 551  */
 552 void
 553 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_avx_128_fma_double
 554                     (t_nblist                    * gmx_restrict       nlist,
 555                      rvec                        * gmx_restrict          xx,
 556                      rvec                        * gmx_restrict          ff,
 557                      t_forcerec                  * gmx_restrict          fr,
 558                      t_mdatoms                   * gmx_restrict     mdatoms,
 559                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 560                      t_nrnb                      * gmx_restrict        nrnb)
 561 {
 562     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 563      * just 0 for non-waters.
 564      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 565      * jnr indices corresponding to data put in the four positions in the SIMD register.
 566      */
 567     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 568     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 569     int              jnrA,jnrB;
 570     int              j_coord_offsetA,j_coord_offsetB;
 571     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 572     real             rcutoff_scalar;
 573     real             *shiftvec,*fshift,*x,*f;
 574     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 575     int              vdwioffset0;
 576     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 577     int              vdwioffset1;
 578     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 579     int              vdwioffset2;
 580     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 581     int              vdwjidx0A,vdwjidx0B;
 582     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 583     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 584     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 585     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 586     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 587     real             *charge;
 588     int              nvdwtype;
 589     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 590     int              *vdwtype;
 591     real             *vdwparam;
 592     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 593     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 594     __m128i          vfitab;
 595     __m128i          ifour       = _mm_set1_epi32(4);
 596     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 597     real             *vftab;
 598     __m128d          dummy_mask,cutoff_mask;
 599     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 600     __m128d          one     = _mm_set1_pd(1.0);
 601     __m128d          two     = _mm_set1_pd(2.0);
 602     x                = xx[0];
 603     f                = ff[0];
 604
 605     nri              = nlist->nri;
 606     iinr             = nlist->iinr;
 607     jindex           = nlist->jindex;
 608     jjnr             = nlist->jjnr;
 609     shiftidx         = nlist->shift;
 610     gid              = nlist->gid;
 611     shiftvec         = fr->shift_vec[0];
 612     fshift           = fr->fshift[0];
 613     facel            = _mm_set1_pd(fr->epsfac);
 614     charge           = mdatoms->chargeA;
 615     nvdwtype         = fr->ntype;
 616     vdwparam         = fr->nbfp;
 617     vdwtype          = mdatoms->typeA;
 618
 619     vftab            = kernel_data->table_vdw->data;
 620     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 621
 622     /* Setup water-specific parameters */
 623     inr              = nlist->iinr[0];
 624     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 625     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 626     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 627     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 628
 629     /* Avoid stupid compiler warnings */
 630     jnrA = jnrB = 0;
 631     j_coord_offsetA = 0;
 632     j_coord_offsetB = 0;
 633
 634     outeriter        = 0;
 635     inneriter        = 0;
 636
 637     /* Start outer loop over neighborlists */
 638     for(iidx=0; iidx<nri; iidx++)
 639     {
 640         /* Load shift vector for this list */
 641         i_shift_offset   = DIM*shiftidx[iidx];
 642
 643         /* Load limits for loop over neighbors */
 644         j_index_start    = jindex[iidx];
 645         j_index_end      = jindex[iidx+1];
 646
 647         /* Get outer coordinate index */
 648         inr              = iinr[iidx];
 649         i_coord_offset   = DIM*inr;
 650
 651         /* Load i particle coords and add shift vector */
 652         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 653                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 654
 655         fix0             = _mm_setzero_pd();
 656         fiy0             = _mm_setzero_pd();
 657         fiz0             = _mm_setzero_pd();
 658         fix1             = _mm_setzero_pd();
 659         fiy1             = _mm_setzero_pd();
 660         fiz1             = _mm_setzero_pd();
 661         fix2             = _mm_setzero_pd();
 662         fiy2             = _mm_setzero_pd();
 663         fiz2             = _mm_setzero_pd();
 664
 665         /* Start inner kernel loop */
 666         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 667         {
 668
 669             /* Get j neighbor index, and coordinate index */
 670             jnrA             = jjnr[jidx];
 671             jnrB             = jjnr[jidx+1];
 672             j_coord_offsetA  = DIM*jnrA;
 673             j_coord_offsetB  = DIM*jnrB;
 674
 675             /* load j atom coordinates */
 676             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 677                                               &jx0,&jy0,&jz0);
 678
 679             /* Calculate displacement vector */
 680             dx00             = _mm_sub_pd(ix0,jx0);
 681             dy00             = _mm_sub_pd(iy0,jy0);
 682             dz00             = _mm_sub_pd(iz0,jz0);
 683             dx10             = _mm_sub_pd(ix1,jx0);
 684             dy10             = _mm_sub_pd(iy1,jy0);
 685             dz10             = _mm_sub_pd(iz1,jz0);
 686             dx20             = _mm_sub_pd(ix2,jx0);
 687             dy20             = _mm_sub_pd(iy2,jy0);
 688             dz20             = _mm_sub_pd(iz2,jz0);
 689
 690             /* Calculate squared distance and things based on it */
 691             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 692             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 693             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 694
 695             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 696             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 697             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 698
 699             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 700             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 701             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 702
 703             /* Load parameters for j particles */
 704             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 705             vdwjidx0A        = 2*vdwtype[jnrA+0];
 706             vdwjidx0B        = 2*vdwtype[jnrB+0];
 707
 708             fjx0             = _mm_setzero_pd();
 709             fjy0             = _mm_setzero_pd();
 710             fjz0             = _mm_setzero_pd();
 711
 712             /**************************
 713              * CALCULATE INTERACTIONS *
 714              **************************/
 715
 716             r00              = _mm_mul_pd(rsq00,rinv00);
 717
 718             /* Compute parameters for interactions between i and j atoms */
 719             qq00             = _mm_mul_pd(iq0,jq0);
 720             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 721                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 722
 723             /* Calculate table index by multiplying r with table scale and truncate to integer */
 724             rt               = _mm_mul_pd(r00,vftabscale);
 725             vfitab           = _mm_cvttpd_epi32(rt);
 726 #ifdef __XOP__
 727             vfeps            = _mm_frcz_pd(rt);
 728 #else
 729             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 730 #endif
 731             twovfeps         = _mm_add_pd(vfeps,vfeps);
 732             vfitab           = _mm_slli_epi32(vfitab,3);
 733
 734             /* COULOMB ELECTROSTATICS */
 735             velec            = _mm_mul_pd(qq00,rinv00);
 736             felec            = _mm_mul_pd(velec,rinvsq00);
 737
 738             /* CUBIC SPLINE TABLE DISPERSION */
 739             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 740             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 741             GMX_MM_TRANSPOSE2_PD(Y,F);
 742             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 743             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 744             GMX_MM_TRANSPOSE2_PD(G,H);
 745             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 746             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 747             fvdw6            = _mm_mul_pd(c6_00,FF);
 748
 749             /* CUBIC SPLINE TABLE REPULSION */
 750             vfitab           = _mm_add_epi32(vfitab,ifour);
 751             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 752             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 753             GMX_MM_TRANSPOSE2_PD(Y,F);
 754             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 755             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 756             GMX_MM_TRANSPOSE2_PD(G,H);
 757             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 758             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 759             fvdw12           = _mm_mul_pd(c12_00,FF);
 760             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 761
 762             fscal            = _mm_add_pd(felec,fvdw);
 763
 764             /* Update vectorial force */
 765             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 766             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 767             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 768
 769             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 770             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 771             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 772
 773             /**************************
 774              * CALCULATE INTERACTIONS *
 775              **************************/
 776
 777             /* Compute parameters for interactions between i and j atoms */
 778             qq10             = _mm_mul_pd(iq1,jq0);
 779
 780             /* COULOMB ELECTROSTATICS */
 781             velec            = _mm_mul_pd(qq10,rinv10);
 782             felec            = _mm_mul_pd(velec,rinvsq10);
 783
 784             fscal            = felec;
 785
 786             /* Update vectorial force */
 787             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 788             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 789             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 790
 791             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 792             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 793             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 794
 795             /**************************
 796              * CALCULATE INTERACTIONS *
 797              **************************/
 798
 799             /* Compute parameters for interactions between i and j atoms */
 800             qq20             = _mm_mul_pd(iq2,jq0);
 801
 802             /* COULOMB ELECTROSTATICS */
 803             velec            = _mm_mul_pd(qq20,rinv20);
 804             felec            = _mm_mul_pd(velec,rinvsq20);
 805
 806             fscal            = felec;
 807
 808             /* Update vectorial force */
 809             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 810             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 811             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 812
 813             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 814             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 815             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 816
 817             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 818
 819             /* Inner loop uses 120 flops */
 820         }
 821
 822         if(jidx<j_index_end)
 823         {
 824
 825             jnrA             = jjnr[jidx];
 826             j_coord_offsetA  = DIM*jnrA;
 827
 828             /* load j atom coordinates */
 829             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 830                                               &jx0,&jy0,&jz0);
 831
 832             /* Calculate displacement vector */
 833             dx00             = _mm_sub_pd(ix0,jx0);
 834             dy00             = _mm_sub_pd(iy0,jy0);
 835             dz00             = _mm_sub_pd(iz0,jz0);
 836             dx10             = _mm_sub_pd(ix1,jx0);
 837             dy10             = _mm_sub_pd(iy1,jy0);
 838             dz10             = _mm_sub_pd(iz1,jz0);
 839             dx20             = _mm_sub_pd(ix2,jx0);
 840             dy20             = _mm_sub_pd(iy2,jy0);
 841             dz20             = _mm_sub_pd(iz2,jz0);
 842
 843             /* Calculate squared distance and things based on it */
 844             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 845             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 846             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 847
 848             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 849             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 850             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 851
 852             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 853             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 854             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 855
 856             /* Load parameters for j particles */
 857             jq0              = _mm_load_sd(charge+jnrA+0);
 858             vdwjidx0A        = 2*vdwtype[jnrA+0];
 859
 860             fjx0             = _mm_setzero_pd();
 861             fjy0             = _mm_setzero_pd();
 862             fjz0             = _mm_setzero_pd();
 863
 864             /**************************
 865              * CALCULATE INTERACTIONS *
 866              **************************/
 867
 868             r00              = _mm_mul_pd(rsq00,rinv00);
 869
 870             /* Compute parameters for interactions between i and j atoms */
 871             qq00             = _mm_mul_pd(iq0,jq0);
 872             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 873
 874             /* Calculate table index by multiplying r with table scale and truncate to integer */
 875             rt               = _mm_mul_pd(r00,vftabscale);
 876             vfitab           = _mm_cvttpd_epi32(rt);
 877 #ifdef __XOP__
 878             vfeps            = _mm_frcz_pd(rt);
 879 #else
 880             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 881 #endif
 882             twovfeps         = _mm_add_pd(vfeps,vfeps);
 883             vfitab           = _mm_slli_epi32(vfitab,3);
 884
 885             /* COULOMB ELECTROSTATICS */
 886             velec            = _mm_mul_pd(qq00,rinv00);
 887             felec            = _mm_mul_pd(velec,rinvsq00);
 888
 889             /* CUBIC SPLINE TABLE DISPERSION */
 890             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 891             F                = _mm_setzero_pd();
 892             GMX_MM_TRANSPOSE2_PD(Y,F);
 893             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 894             H                = _mm_setzero_pd();
 895             GMX_MM_TRANSPOSE2_PD(G,H);
 896             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 897             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 898             fvdw6            = _mm_mul_pd(c6_00,FF);
 899
 900             /* CUBIC SPLINE TABLE REPULSION */
 901             vfitab           = _mm_add_epi32(vfitab,ifour);
 902             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 903             F                = _mm_setzero_pd();
 904             GMX_MM_TRANSPOSE2_PD(Y,F);
 905             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 906             H                = _mm_setzero_pd();
 907             GMX_MM_TRANSPOSE2_PD(G,H);
 908             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 909             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 910             fvdw12           = _mm_mul_pd(c12_00,FF);
 911             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 912
 913             fscal            = _mm_add_pd(felec,fvdw);
 914
 915             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 916
 917             /* Update vectorial force */
 918             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 919             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 920             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 921
 922             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 923             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 924             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 925
 926             /**************************
 927              * CALCULATE INTERACTIONS *
 928              **************************/
 929
 930             /* Compute parameters for interactions between i and j atoms */
 931             qq10             = _mm_mul_pd(iq1,jq0);
 932
 933             /* COULOMB ELECTROSTATICS */
 934             velec            = _mm_mul_pd(qq10,rinv10);
 935             felec            = _mm_mul_pd(velec,rinvsq10);
 936
 937             fscal            = felec;
 938
 939             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 940
 941             /* Update vectorial force */
 942             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 943             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 944             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 945
 946             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 947             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 948             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 949
 950             /**************************
 951              * CALCULATE INTERACTIONS *
 952              **************************/
 953
 954             /* Compute parameters for interactions between i and j atoms */
 955             qq20             = _mm_mul_pd(iq2,jq0);
 956
 957             /* COULOMB ELECTROSTATICS */
 958             velec            = _mm_mul_pd(qq20,rinv20);
 959             felec            = _mm_mul_pd(velec,rinvsq20);
 960
 961             fscal            = felec;
 962
 963             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 964
 965             /* Update vectorial force */
 966             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 967             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 968             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 969
 970             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 971             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 972             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 973
 974             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 975
 976             /* Inner loop uses 120 flops */
 977         }
 978
 979         /* End of innermost loop */
 980
 981         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 982                                               f+i_coord_offset,fshift+i_shift_offset);
 983
 984         /* Increment number of inner iterations */
 985         inneriter                  += j_index_end - j_index_start;
 986
 987         /* Outer loop uses 18 flops */
 988     }
 989
 990     /* Increment number of outer iterations */
 991     outeriter        += nri;
 992
 993     /* Update outer/inner flops */
 994
 995     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*120);
 996 }