src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRF_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_ElecRF_VdwCSTab_GeomW3P1_VF_avx_128_fma_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_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     krf              = _mm_set1_pd(fr->ic->k_rf);
 121     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 122     crf              = _mm_set1_pd(fr->ic->c_rf);
 123     nvdwtype         = fr->ntype;
 124     vdwparam         = fr->nbfp;
 125     vdwtype          = mdatoms->typeA;
 126
 127     vftab            = kernel_data->table_vdw->data;
 128     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 129
 130     /* Setup water-specific parameters */
 131     inr              = nlist->iinr[0];
 132     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 133     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 134     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 135     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 136
 137     /* Avoid stupid compiler warnings */
 138     jnrA = jnrB = 0;
 139     j_coord_offsetA = 0;
 140     j_coord_offsetB = 0;
 141
 142     outeriter        = 0;
 143     inneriter        = 0;
 144
 145     /* Start outer loop over neighborlists */
 146     for(iidx=0; iidx<nri; iidx++)
 147     {
 148         /* Load shift vector for this list */
 149         i_shift_offset   = DIM*shiftidx[iidx];
 150
 151         /* Load limits for loop over neighbors */
 152         j_index_start    = jindex[iidx];
 153         j_index_end      = jindex[iidx+1];
 154
 155         /* Get outer coordinate index */
 156         inr              = iinr[iidx];
 157         i_coord_offset   = DIM*inr;
 158
 159         /* Load i particle coords and add shift vector */
 160         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 161                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 162
 163         fix0             = _mm_setzero_pd();
 164         fiy0             = _mm_setzero_pd();
 165         fiz0             = _mm_setzero_pd();
 166         fix1             = _mm_setzero_pd();
 167         fiy1             = _mm_setzero_pd();
 168         fiz1             = _mm_setzero_pd();
 169         fix2             = _mm_setzero_pd();
 170         fiy2             = _mm_setzero_pd();
 171         fiz2             = _mm_setzero_pd();
 172
 173         /* Reset potential sums */
 174         velecsum         = _mm_setzero_pd();
 175         vvdwsum          = _mm_setzero_pd();
 176
 177         /* Start inner kernel loop */
 178         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 179         {
 180
 181             /* Get j neighbor index, and coordinate index */
 182             jnrA             = jjnr[jidx];
 183             jnrB             = jjnr[jidx+1];
 184             j_coord_offsetA  = DIM*jnrA;
 185             j_coord_offsetB  = DIM*jnrB;
 186
 187             /* load j atom coordinates */
 188             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 189                                               &jx0,&jy0,&jz0);
 190
 191             /* Calculate displacement vector */
 192             dx00             = _mm_sub_pd(ix0,jx0);
 193             dy00             = _mm_sub_pd(iy0,jy0);
 194             dz00             = _mm_sub_pd(iz0,jz0);
 195             dx10             = _mm_sub_pd(ix1,jx0);
 196             dy10             = _mm_sub_pd(iy1,jy0);
 197             dz10             = _mm_sub_pd(iz1,jz0);
 198             dx20             = _mm_sub_pd(ix2,jx0);
 199             dy20             = _mm_sub_pd(iy2,jy0);
 200             dz20             = _mm_sub_pd(iz2,jz0);
 201
 202             /* Calculate squared distance and things based on it */
 203             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 204             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 205             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 206
 207             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 208             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 209             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 210
 211             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 212             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 213             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 214
 215             /* Load parameters for j particles */
 216             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 217             vdwjidx0A        = 2*vdwtype[jnrA+0];
 218             vdwjidx0B        = 2*vdwtype[jnrB+0];
 219
 220             fjx0             = _mm_setzero_pd();
 221             fjy0             = _mm_setzero_pd();
 222             fjz0             = _mm_setzero_pd();
 223
 224             /**************************
 225              * CALCULATE INTERACTIONS *
 226              **************************/
 227
 228             r00              = _mm_mul_pd(rsq00,rinv00);
 229
 230             /* Compute parameters for interactions between i and j atoms */
 231             qq00             = _mm_mul_pd(iq0,jq0);
 232             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 233                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 234
 235             /* Calculate table index by multiplying r with table scale and truncate to integer */
 236             rt               = _mm_mul_pd(r00,vftabscale);
 237             vfitab           = _mm_cvttpd_epi32(rt);
 238 #ifdef __XOP__
 239             vfeps            = _mm_frcz_pd(rt);
 240 #else
 241             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 242 #endif
 243             twovfeps         = _mm_add_pd(vfeps,vfeps);
 244             vfitab           = _mm_slli_epi32(vfitab,3);
 245
 246             /* REACTION-FIELD ELECTROSTATICS */
 247             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 248             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 249
 250             /* CUBIC SPLINE TABLE DISPERSION */
 251             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 252             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 253             GMX_MM_TRANSPOSE2_PD(Y,F);
 254             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 255             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 256             GMX_MM_TRANSPOSE2_PD(G,H);
 257             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 258             VV               = _mm_macc_pd(vfeps,Fp,Y);
 259             vvdw6            = _mm_mul_pd(c6_00,VV);
 260             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 261             fvdw6            = _mm_mul_pd(c6_00,FF);
 262
 263             /* CUBIC SPLINE TABLE REPULSION */
 264             vfitab           = _mm_add_epi32(vfitab,ifour);
 265             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 266             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 267             GMX_MM_TRANSPOSE2_PD(Y,F);
 268             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 269             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 270             GMX_MM_TRANSPOSE2_PD(G,H);
 271             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 272             VV               = _mm_macc_pd(vfeps,Fp,Y);
 273             vvdw12           = _mm_mul_pd(c12_00,VV);
 274             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 275             fvdw12           = _mm_mul_pd(c12_00,FF);
 276             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 277             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 278
 279             /* Update potential sum for this i atom from the interaction with this j atom. */
 280             velecsum         = _mm_add_pd(velecsum,velec);
 281             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 282
 283             fscal            = _mm_add_pd(felec,fvdw);
 284
 285             /* Update vectorial force */
 286             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 287             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 288             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 289
 290             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 291             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 292             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 293
 294             /**************************
 295              * CALCULATE INTERACTIONS *
 296              **************************/
 297
 298             /* Compute parameters for interactions between i and j atoms */
 299             qq10             = _mm_mul_pd(iq1,jq0);
 300
 301             /* REACTION-FIELD ELECTROSTATICS */
 302             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 303             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 304
 305             /* Update potential sum for this i atom from the interaction with this j atom. */
 306             velecsum         = _mm_add_pd(velecsum,velec);
 307
 308             fscal            = felec;
 309
 310             /* Update vectorial force */
 311             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 312             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 313             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 314
 315             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 316             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 317             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 318
 319             /**************************
 320              * CALCULATE INTERACTIONS *
 321              **************************/
 322
 323             /* Compute parameters for interactions between i and j atoms */
 324             qq20             = _mm_mul_pd(iq2,jq0);
 325
 326             /* REACTION-FIELD ELECTROSTATICS */
 327             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 328             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 329
 330             /* Update potential sum for this i atom from the interaction with this j atom. */
 331             velecsum         = _mm_add_pd(velecsum,velec);
 332
 333             fscal            = felec;
 334
 335             /* Update vectorial force */
 336             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 337             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 338             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 339
 340             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 341             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 342             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 343
 344             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 345
 346             /* Inner loop uses 143 flops */
 347         }
 348
 349         if(jidx<j_index_end)
 350         {
 351
 352             jnrA             = jjnr[jidx];
 353             j_coord_offsetA  = DIM*jnrA;
 354
 355             /* load j atom coordinates */
 356             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 357                                               &jx0,&jy0,&jz0);
 358
 359             /* Calculate displacement vector */
 360             dx00             = _mm_sub_pd(ix0,jx0);
 361             dy00             = _mm_sub_pd(iy0,jy0);
 362             dz00             = _mm_sub_pd(iz0,jz0);
 363             dx10             = _mm_sub_pd(ix1,jx0);
 364             dy10             = _mm_sub_pd(iy1,jy0);
 365             dz10             = _mm_sub_pd(iz1,jz0);
 366             dx20             = _mm_sub_pd(ix2,jx0);
 367             dy20             = _mm_sub_pd(iy2,jy0);
 368             dz20             = _mm_sub_pd(iz2,jz0);
 369
 370             /* Calculate squared distance and things based on it */
 371             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 372             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 373             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 374
 375             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 376             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 377             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 378
 379             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 380             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 381             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 382
 383             /* Load parameters for j particles */
 384             jq0              = _mm_load_sd(charge+jnrA+0);
 385             vdwjidx0A        = 2*vdwtype[jnrA+0];
 386
 387             fjx0             = _mm_setzero_pd();
 388             fjy0             = _mm_setzero_pd();
 389             fjz0             = _mm_setzero_pd();
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             r00              = _mm_mul_pd(rsq00,rinv00);
 396
 397             /* Compute parameters for interactions between i and j atoms */
 398             qq00             = _mm_mul_pd(iq0,jq0);
 399             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 400
 401             /* Calculate table index by multiplying r with table scale and truncate to integer */
 402             rt               = _mm_mul_pd(r00,vftabscale);
 403             vfitab           = _mm_cvttpd_epi32(rt);
 404 #ifdef __XOP__
 405             vfeps            = _mm_frcz_pd(rt);
 406 #else
 407             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 408 #endif
 409             twovfeps         = _mm_add_pd(vfeps,vfeps);
 410             vfitab           = _mm_slli_epi32(vfitab,3);
 411
 412             /* REACTION-FIELD ELECTROSTATICS */
 413             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 414             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 415
 416             /* CUBIC SPLINE TABLE DISPERSION */
 417             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 418             F                = _mm_setzero_pd();
 419             GMX_MM_TRANSPOSE2_PD(Y,F);
 420             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 421             H                = _mm_setzero_pd();
 422             GMX_MM_TRANSPOSE2_PD(G,H);
 423             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 424             VV               = _mm_macc_pd(vfeps,Fp,Y);
 425             vvdw6            = _mm_mul_pd(c6_00,VV);
 426             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 427             fvdw6            = _mm_mul_pd(c6_00,FF);
 428
 429             /* CUBIC SPLINE TABLE REPULSION */
 430             vfitab           = _mm_add_epi32(vfitab,ifour);
 431             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 432             F                = _mm_setzero_pd();
 433             GMX_MM_TRANSPOSE2_PD(Y,F);
 434             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 435             H                = _mm_setzero_pd();
 436             GMX_MM_TRANSPOSE2_PD(G,H);
 437             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 438             VV               = _mm_macc_pd(vfeps,Fp,Y);
 439             vvdw12           = _mm_mul_pd(c12_00,VV);
 440             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 441             fvdw12           = _mm_mul_pd(c12_00,FF);
 442             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 443             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 444
 445             /* Update potential sum for this i atom from the interaction with this j atom. */
 446             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 447             velecsum         = _mm_add_pd(velecsum,velec);
 448             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 449             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 450
 451             fscal            = _mm_add_pd(felec,fvdw);
 452
 453             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 454
 455             /* Update vectorial force */
 456             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 457             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 458             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 459
 460             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 461             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 462             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 463
 464             /**************************
 465              * CALCULATE INTERACTIONS *
 466              **************************/
 467
 468             /* Compute parameters for interactions between i and j atoms */
 469             qq10             = _mm_mul_pd(iq1,jq0);
 470
 471             /* REACTION-FIELD ELECTROSTATICS */
 472             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 473             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 474
 475             /* Update potential sum for this i atom from the interaction with this j atom. */
 476             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 477             velecsum         = _mm_add_pd(velecsum,velec);
 478
 479             fscal            = felec;
 480
 481             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 482
 483             /* Update vectorial force */
 484             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 485             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 486             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 487
 488             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 489             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 490             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 491
 492             /**************************
 493              * CALCULATE INTERACTIONS *
 494              **************************/
 495
 496             /* Compute parameters for interactions between i and j atoms */
 497             qq20             = _mm_mul_pd(iq2,jq0);
 498
 499             /* REACTION-FIELD ELECTROSTATICS */
 500             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 501             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 502
 503             /* Update potential sum for this i atom from the interaction with this j atom. */
 504             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 505             velecsum         = _mm_add_pd(velecsum,velec);
 506
 507             fscal            = felec;
 508
 509             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 510
 511             /* Update vectorial force */
 512             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 513             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 514             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 515
 516             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 517             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 518             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 519
 520             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 521
 522             /* Inner loop uses 143 flops */
 523         }
 524
 525         /* End of innermost loop */
 526
 527         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 528                                               f+i_coord_offset,fshift+i_shift_offset);
 529
 530         ggid                        = gid[iidx];
 531         /* Update potential energies */
 532         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 533         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 534
 535         /* Increment number of inner iterations */
 536         inneriter                  += j_index_end - j_index_start;
 537
 538         /* Outer loop uses 20 flops */
 539     }
 540
 541     /* Increment number of outer iterations */
 542     outeriter        += nri;
 543
 544     /* Update outer/inner flops */
 545
 546     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*143);
 547 }
 548 /*
 549  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_avx_128_fma_double
 550  * Electrostatics interaction: ReactionField
 551  * VdW interaction:            CubicSplineTable
 552  * Geometry:                   Water3-Particle
 553  * Calculate force/pot:        Force
 554  */
 555 void
 556 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_avx_128_fma_double
 557                     (t_nblist                    * gmx_restrict       nlist,
 558                      rvec                        * gmx_restrict          xx,
 559                      rvec                        * gmx_restrict          ff,
 560                      t_forcerec                  * gmx_restrict          fr,
 561                      t_mdatoms                   * gmx_restrict     mdatoms,
 562                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 563                      t_nrnb                      * gmx_restrict        nrnb)
 564 {
 565     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 566      * just 0 for non-waters.
 567      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 568      * jnr indices corresponding to data put in the four positions in the SIMD register.
 569      */
 570     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 571     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 572     int              jnrA,jnrB;
 573     int              j_coord_offsetA,j_coord_offsetB;
 574     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 575     real             rcutoff_scalar;
 576     real             *shiftvec,*fshift,*x,*f;
 577     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 578     int              vdwioffset0;
 579     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 580     int              vdwioffset1;
 581     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 582     int              vdwioffset2;
 583     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 584     int              vdwjidx0A,vdwjidx0B;
 585     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 586     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 587     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 588     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 589     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 590     real             *charge;
 591     int              nvdwtype;
 592     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 593     int              *vdwtype;
 594     real             *vdwparam;
 595     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 596     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 597     __m128i          vfitab;
 598     __m128i          ifour       = _mm_set1_epi32(4);
 599     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 600     real             *vftab;
 601     __m128d          dummy_mask,cutoff_mask;
 602     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 603     __m128d          one     = _mm_set1_pd(1.0);
 604     __m128d          two     = _mm_set1_pd(2.0);
 605     x                = xx[0];
 606     f                = ff[0];
 607
 608     nri              = nlist->nri;
 609     iinr             = nlist->iinr;
 610     jindex           = nlist->jindex;
 611     jjnr             = nlist->jjnr;
 612     shiftidx         = nlist->shift;
 613     gid              = nlist->gid;
 614     shiftvec         = fr->shift_vec[0];
 615     fshift           = fr->fshift[0];
 616     facel            = _mm_set1_pd(fr->epsfac);
 617     charge           = mdatoms->chargeA;
 618     krf              = _mm_set1_pd(fr->ic->k_rf);
 619     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 620     crf              = _mm_set1_pd(fr->ic->c_rf);
 621     nvdwtype         = fr->ntype;
 622     vdwparam         = fr->nbfp;
 623     vdwtype          = mdatoms->typeA;
 624
 625     vftab            = kernel_data->table_vdw->data;
 626     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 627
 628     /* Setup water-specific parameters */
 629     inr              = nlist->iinr[0];
 630     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 631     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 632     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 633     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 634
 635     /* Avoid stupid compiler warnings */
 636     jnrA = jnrB = 0;
 637     j_coord_offsetA = 0;
 638     j_coord_offsetB = 0;
 639
 640     outeriter        = 0;
 641     inneriter        = 0;
 642
 643     /* Start outer loop over neighborlists */
 644     for(iidx=0; iidx<nri; iidx++)
 645     {
 646         /* Load shift vector for this list */
 647         i_shift_offset   = DIM*shiftidx[iidx];
 648
 649         /* Load limits for loop over neighbors */
 650         j_index_start    = jindex[iidx];
 651         j_index_end      = jindex[iidx+1];
 652
 653         /* Get outer coordinate index */
 654         inr              = iinr[iidx];
 655         i_coord_offset   = DIM*inr;
 656
 657         /* Load i particle coords and add shift vector */
 658         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 659                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 660
 661         fix0             = _mm_setzero_pd();
 662         fiy0             = _mm_setzero_pd();
 663         fiz0             = _mm_setzero_pd();
 664         fix1             = _mm_setzero_pd();
 665         fiy1             = _mm_setzero_pd();
 666         fiz1             = _mm_setzero_pd();
 667         fix2             = _mm_setzero_pd();
 668         fiy2             = _mm_setzero_pd();
 669         fiz2             = _mm_setzero_pd();
 670
 671         /* Start inner kernel loop */
 672         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 673         {
 674
 675             /* Get j neighbor index, and coordinate index */
 676             jnrA             = jjnr[jidx];
 677             jnrB             = jjnr[jidx+1];
 678             j_coord_offsetA  = DIM*jnrA;
 679             j_coord_offsetB  = DIM*jnrB;
 680
 681             /* load j atom coordinates */
 682             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 683                                               &jx0,&jy0,&jz0);
 684
 685             /* Calculate displacement vector */
 686             dx00             = _mm_sub_pd(ix0,jx0);
 687             dy00             = _mm_sub_pd(iy0,jy0);
 688             dz00             = _mm_sub_pd(iz0,jz0);
 689             dx10             = _mm_sub_pd(ix1,jx0);
 690             dy10             = _mm_sub_pd(iy1,jy0);
 691             dz10             = _mm_sub_pd(iz1,jz0);
 692             dx20             = _mm_sub_pd(ix2,jx0);
 693             dy20             = _mm_sub_pd(iy2,jy0);
 694             dz20             = _mm_sub_pd(iz2,jz0);
 695
 696             /* Calculate squared distance and things based on it */
 697             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 698             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 699             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 700
 701             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 702             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 703             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 704
 705             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 706             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 707             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 708
 709             /* Load parameters for j particles */
 710             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 711             vdwjidx0A        = 2*vdwtype[jnrA+0];
 712             vdwjidx0B        = 2*vdwtype[jnrB+0];
 713
 714             fjx0             = _mm_setzero_pd();
 715             fjy0             = _mm_setzero_pd();
 716             fjz0             = _mm_setzero_pd();
 717
 718             /**************************
 719              * CALCULATE INTERACTIONS *
 720              **************************/
 721
 722             r00              = _mm_mul_pd(rsq00,rinv00);
 723
 724             /* Compute parameters for interactions between i and j atoms */
 725             qq00             = _mm_mul_pd(iq0,jq0);
 726             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 727                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 728
 729             /* Calculate table index by multiplying r with table scale and truncate to integer */
 730             rt               = _mm_mul_pd(r00,vftabscale);
 731             vfitab           = _mm_cvttpd_epi32(rt);
 732 #ifdef __XOP__
 733             vfeps            = _mm_frcz_pd(rt);
 734 #else
 735             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 736 #endif
 737             twovfeps         = _mm_add_pd(vfeps,vfeps);
 738             vfitab           = _mm_slli_epi32(vfitab,3);
 739
 740             /* REACTION-FIELD ELECTROSTATICS */
 741             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 742
 743             /* CUBIC SPLINE TABLE DISPERSION */
 744             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 745             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 746             GMX_MM_TRANSPOSE2_PD(Y,F);
 747             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 748             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 749             GMX_MM_TRANSPOSE2_PD(G,H);
 750             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 751             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 752             fvdw6            = _mm_mul_pd(c6_00,FF);
 753
 754             /* CUBIC SPLINE TABLE REPULSION */
 755             vfitab           = _mm_add_epi32(vfitab,ifour);
 756             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 757             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 758             GMX_MM_TRANSPOSE2_PD(Y,F);
 759             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 760             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 761             GMX_MM_TRANSPOSE2_PD(G,H);
 762             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 763             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 764             fvdw12           = _mm_mul_pd(c12_00,FF);
 765             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 766
 767             fscal            = _mm_add_pd(felec,fvdw);
 768
 769             /* Update vectorial force */
 770             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 771             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 772             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 773
 774             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 775             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 776             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 777
 778             /**************************
 779              * CALCULATE INTERACTIONS *
 780              **************************/
 781
 782             /* Compute parameters for interactions between i and j atoms */
 783             qq10             = _mm_mul_pd(iq1,jq0);
 784
 785             /* REACTION-FIELD ELECTROSTATICS */
 786             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 787
 788             fscal            = felec;
 789
 790             /* Update vectorial force */
 791             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 792             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 793             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 794
 795             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 796             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 797             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 798
 799             /**************************
 800              * CALCULATE INTERACTIONS *
 801              **************************/
 802
 803             /* Compute parameters for interactions between i and j atoms */
 804             qq20             = _mm_mul_pd(iq2,jq0);
 805
 806             /* REACTION-FIELD ELECTROSTATICS */
 807             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 808
 809             fscal            = felec;
 810
 811             /* Update vectorial force */
 812             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 813             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 814             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 815
 816             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 817             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 818             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 819
 820             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 821
 822             /* Inner loop uses 120 flops */
 823         }
 824
 825         if(jidx<j_index_end)
 826         {
 827
 828             jnrA             = jjnr[jidx];
 829             j_coord_offsetA  = DIM*jnrA;
 830
 831             /* load j atom coordinates */
 832             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 833                                               &jx0,&jy0,&jz0);
 834
 835             /* Calculate displacement vector */
 836             dx00             = _mm_sub_pd(ix0,jx0);
 837             dy00             = _mm_sub_pd(iy0,jy0);
 838             dz00             = _mm_sub_pd(iz0,jz0);
 839             dx10             = _mm_sub_pd(ix1,jx0);
 840             dy10             = _mm_sub_pd(iy1,jy0);
 841             dz10             = _mm_sub_pd(iz1,jz0);
 842             dx20             = _mm_sub_pd(ix2,jx0);
 843             dy20             = _mm_sub_pd(iy2,jy0);
 844             dz20             = _mm_sub_pd(iz2,jz0);
 845
 846             /* Calculate squared distance and things based on it */
 847             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 848             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 849             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 850
 851             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 852             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 853             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 854
 855             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 856             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 857             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 858
 859             /* Load parameters for j particles */
 860             jq0              = _mm_load_sd(charge+jnrA+0);
 861             vdwjidx0A        = 2*vdwtype[jnrA+0];
 862
 863             fjx0             = _mm_setzero_pd();
 864             fjy0             = _mm_setzero_pd();
 865             fjz0             = _mm_setzero_pd();
 866
 867             /**************************
 868              * CALCULATE INTERACTIONS *
 869              **************************/
 870
 871             r00              = _mm_mul_pd(rsq00,rinv00);
 872
 873             /* Compute parameters for interactions between i and j atoms */
 874             qq00             = _mm_mul_pd(iq0,jq0);
 875             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 876
 877             /* Calculate table index by multiplying r with table scale and truncate to integer */
 878             rt               = _mm_mul_pd(r00,vftabscale);
 879             vfitab           = _mm_cvttpd_epi32(rt);
 880 #ifdef __XOP__
 881             vfeps            = _mm_frcz_pd(rt);
 882 #else
 883             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 884 #endif
 885             twovfeps         = _mm_add_pd(vfeps,vfeps);
 886             vfitab           = _mm_slli_epi32(vfitab,3);
 887
 888             /* REACTION-FIELD ELECTROSTATICS */
 889             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 890
 891             /* CUBIC SPLINE TABLE DISPERSION */
 892             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 893             F                = _mm_setzero_pd();
 894             GMX_MM_TRANSPOSE2_PD(Y,F);
 895             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 896             H                = _mm_setzero_pd();
 897             GMX_MM_TRANSPOSE2_PD(G,H);
 898             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 899             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 900             fvdw6            = _mm_mul_pd(c6_00,FF);
 901
 902             /* CUBIC SPLINE TABLE REPULSION */
 903             vfitab           = _mm_add_epi32(vfitab,ifour);
 904             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 905             F                = _mm_setzero_pd();
 906             GMX_MM_TRANSPOSE2_PD(Y,F);
 907             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 908             H                = _mm_setzero_pd();
 909             GMX_MM_TRANSPOSE2_PD(G,H);
 910             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 911             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 912             fvdw12           = _mm_mul_pd(c12_00,FF);
 913             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 914
 915             fscal            = _mm_add_pd(felec,fvdw);
 916
 917             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 918
 919             /* Update vectorial force */
 920             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 921             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 922             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 923
 924             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 925             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 926             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 927
 928             /**************************
 929              * CALCULATE INTERACTIONS *
 930              **************************/
 931
 932             /* Compute parameters for interactions between i and j atoms */
 933             qq10             = _mm_mul_pd(iq1,jq0);
 934
 935             /* REACTION-FIELD ELECTROSTATICS */
 936             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 937
 938             fscal            = felec;
 939
 940             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 941
 942             /* Update vectorial force */
 943             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 944             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 945             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 946
 947             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 948             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 949             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 950
 951             /**************************
 952              * CALCULATE INTERACTIONS *
 953              **************************/
 954
 955             /* Compute parameters for interactions between i and j atoms */
 956             qq20             = _mm_mul_pd(iq2,jq0);
 957
 958             /* REACTION-FIELD ELECTROSTATICS */
 959             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 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 }