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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_avx_128_fma_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_avx_128_fma_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  92     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  93     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 100     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 101     __m128i          vfitab;
 102     __m128i          ifour       = _mm_set1_epi32(4);
 103     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 104     real             *vftab;
 105     __m128d          dummy_mask,cutoff_mask;
 106     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 107     __m128d          one     = _mm_set1_pd(1.0);
 108     __m128d          two     = _mm_set1_pd(2.0);
 109     x                = xx[0];
 110     f                = ff[0];
 111
 112     nri              = nlist->nri;
 113     iinr             = nlist->iinr;
 114     jindex           = nlist->jindex;
 115     jjnr             = nlist->jjnr;
 116     shiftidx         = nlist->shift;
 117     gid              = nlist->gid;
 118     shiftvec         = fr->shift_vec[0];
 119     fshift           = fr->fshift[0];
 120     facel            = _mm_set1_pd(fr->epsfac);
 121     charge           = mdatoms->chargeA;
 122     krf              = _mm_set1_pd(fr->ic->k_rf);
 123     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 124     crf              = _mm_set1_pd(fr->ic->c_rf);
 125     nvdwtype         = fr->ntype;
 126     vdwparam         = fr->nbfp;
 127     vdwtype          = mdatoms->typeA;
 128
 129     vftab            = kernel_data->table_vdw->data;
 130     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 131
 132     /* Setup water-specific parameters */
 133     inr              = nlist->iinr[0];
 134     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 135     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 136     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 137     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 138
 139     /* Avoid stupid compiler warnings */
 140     jnrA = jnrB = 0;
 141     j_coord_offsetA = 0;
 142     j_coord_offsetB = 0;
 143
 144     outeriter        = 0;
 145     inneriter        = 0;
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152
 153         /* Load limits for loop over neighbors */
 154         j_index_start    = jindex[iidx];
 155         j_index_end      = jindex[iidx+1];
 156
 157         /* Get outer coordinate index */
 158         inr              = iinr[iidx];
 159         i_coord_offset   = DIM*inr;
 160
 161         /* Load i particle coords and add shift vector */
 162         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 163                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 164
 165         fix0             = _mm_setzero_pd();
 166         fiy0             = _mm_setzero_pd();
 167         fiz0             = _mm_setzero_pd();
 168         fix1             = _mm_setzero_pd();
 169         fiy1             = _mm_setzero_pd();
 170         fiz1             = _mm_setzero_pd();
 171         fix2             = _mm_setzero_pd();
 172         fiy2             = _mm_setzero_pd();
 173         fiz2             = _mm_setzero_pd();
 174
 175         /* Reset potential sums */
 176         velecsum         = _mm_setzero_pd();
 177         vvdwsum          = _mm_setzero_pd();
 178
 179         /* Start inner kernel loop */
 180         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 181         {
 182
 183             /* Get j neighbor index, and coordinate index */
 184             jnrA             = jjnr[jidx];
 185             jnrB             = jjnr[jidx+1];
 186             j_coord_offsetA  = DIM*jnrA;
 187             j_coord_offsetB  = DIM*jnrB;
 188
 189             /* load j atom coordinates */
 190             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 191                                               &jx0,&jy0,&jz0);
 192
 193             /* Calculate displacement vector */
 194             dx00             = _mm_sub_pd(ix0,jx0);
 195             dy00             = _mm_sub_pd(iy0,jy0);
 196             dz00             = _mm_sub_pd(iz0,jz0);
 197             dx10             = _mm_sub_pd(ix1,jx0);
 198             dy10             = _mm_sub_pd(iy1,jy0);
 199             dz10             = _mm_sub_pd(iz1,jz0);
 200             dx20             = _mm_sub_pd(ix2,jx0);
 201             dy20             = _mm_sub_pd(iy2,jy0);
 202             dz20             = _mm_sub_pd(iz2,jz0);
 203
 204             /* Calculate squared distance and things based on it */
 205             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 206             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 207             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 208
 209             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 210             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 211             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 212
 213             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 214             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 215             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 216
 217             /* Load parameters for j particles */
 218             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 219             vdwjidx0A        = 2*vdwtype[jnrA+0];
 220             vdwjidx0B        = 2*vdwtype[jnrB+0];
 221
 222             fjx0             = _mm_setzero_pd();
 223             fjy0             = _mm_setzero_pd();
 224             fjz0             = _mm_setzero_pd();
 225
 226             /**************************
 227              * CALCULATE INTERACTIONS *
 228              **************************/
 229
 230             r00              = _mm_mul_pd(rsq00,rinv00);
 231
 232             /* Compute parameters for interactions between i and j atoms */
 233             qq00             = _mm_mul_pd(iq0,jq0);
 234             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 235                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 236
 237             /* Calculate table index by multiplying r with table scale and truncate to integer */
 238             rt               = _mm_mul_pd(r00,vftabscale);
 239             vfitab           = _mm_cvttpd_epi32(rt);
 240 #ifdef __XOP__
 241             vfeps            = _mm_frcz_pd(rt);
 242 #else
 243             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 244 #endif
 245             twovfeps         = _mm_add_pd(vfeps,vfeps);
 246             vfitab           = _mm_slli_epi32(vfitab,3);
 247
 248             /* REACTION-FIELD ELECTROSTATICS */
 249             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 250             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 251
 252             /* CUBIC SPLINE TABLE DISPERSION */
 253             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 254             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 255             GMX_MM_TRANSPOSE2_PD(Y,F);
 256             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 257             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 258             GMX_MM_TRANSPOSE2_PD(G,H);
 259             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 260             VV               = _mm_macc_pd(vfeps,Fp,Y);
 261             vvdw6            = _mm_mul_pd(c6_00,VV);
 262             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 263             fvdw6            = _mm_mul_pd(c6_00,FF);
 264
 265             /* CUBIC SPLINE TABLE REPULSION */
 266             vfitab           = _mm_add_epi32(vfitab,ifour);
 267             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 268             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 269             GMX_MM_TRANSPOSE2_PD(Y,F);
 270             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 271             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 272             GMX_MM_TRANSPOSE2_PD(G,H);
 273             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 274             VV               = _mm_macc_pd(vfeps,Fp,Y);
 275             vvdw12           = _mm_mul_pd(c12_00,VV);
 276             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 277             fvdw12           = _mm_mul_pd(c12_00,FF);
 278             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 279             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 280
 281             /* Update potential sum for this i atom from the interaction with this j atom. */
 282             velecsum         = _mm_add_pd(velecsum,velec);
 283             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 284
 285             fscal            = _mm_add_pd(felec,fvdw);
 286
 287             /* Update vectorial force */
 288             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 289             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 290             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 291
 292             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 293             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 294             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 295
 296             /**************************
 297              * CALCULATE INTERACTIONS *
 298              **************************/
 299
 300             /* Compute parameters for interactions between i and j atoms */
 301             qq10             = _mm_mul_pd(iq1,jq0);
 302
 303             /* REACTION-FIELD ELECTROSTATICS */
 304             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 305             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 306
 307             /* Update potential sum for this i atom from the interaction with this j atom. */
 308             velecsum         = _mm_add_pd(velecsum,velec);
 309
 310             fscal            = felec;
 311
 312             /* Update vectorial force */
 313             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 314             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 315             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 316
 317             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 318             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 319             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 320
 321             /**************************
 322              * CALCULATE INTERACTIONS *
 323              **************************/
 324
 325             /* Compute parameters for interactions between i and j atoms */
 326             qq20             = _mm_mul_pd(iq2,jq0);
 327
 328             /* REACTION-FIELD ELECTROSTATICS */
 329             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 330             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 331
 332             /* Update potential sum for this i atom from the interaction with this j atom. */
 333             velecsum         = _mm_add_pd(velecsum,velec);
 334
 335             fscal            = felec;
 336
 337             /* Update vectorial force */
 338             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 339             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 340             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 341
 342             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 343             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 344             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 345
 346             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 347
 348             /* Inner loop uses 143 flops */
 349         }
 350
 351         if(jidx<j_index_end)
 352         {
 353
 354             jnrA             = jjnr[jidx];
 355             j_coord_offsetA  = DIM*jnrA;
 356
 357             /* load j atom coordinates */
 358             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 359                                               &jx0,&jy0,&jz0);
 360
 361             /* Calculate displacement vector */
 362             dx00             = _mm_sub_pd(ix0,jx0);
 363             dy00             = _mm_sub_pd(iy0,jy0);
 364             dz00             = _mm_sub_pd(iz0,jz0);
 365             dx10             = _mm_sub_pd(ix1,jx0);
 366             dy10             = _mm_sub_pd(iy1,jy0);
 367             dz10             = _mm_sub_pd(iz1,jz0);
 368             dx20             = _mm_sub_pd(ix2,jx0);
 369             dy20             = _mm_sub_pd(iy2,jy0);
 370             dz20             = _mm_sub_pd(iz2,jz0);
 371
 372             /* Calculate squared distance and things based on it */
 373             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 374             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 375             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 376
 377             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 378             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 379             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 380
 381             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 382             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 383             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 384
 385             /* Load parameters for j particles */
 386             jq0              = _mm_load_sd(charge+jnrA+0);
 387             vdwjidx0A        = 2*vdwtype[jnrA+0];
 388
 389             fjx0             = _mm_setzero_pd();
 390             fjy0             = _mm_setzero_pd();
 391             fjz0             = _mm_setzero_pd();
 392
 393             /**************************
 394              * CALCULATE INTERACTIONS *
 395              **************************/
 396
 397             r00              = _mm_mul_pd(rsq00,rinv00);
 398
 399             /* Compute parameters for interactions between i and j atoms */
 400             qq00             = _mm_mul_pd(iq0,jq0);
 401             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 402
 403             /* Calculate table index by multiplying r with table scale and truncate to integer */
 404             rt               = _mm_mul_pd(r00,vftabscale);
 405             vfitab           = _mm_cvttpd_epi32(rt);
 406 #ifdef __XOP__
 407             vfeps            = _mm_frcz_pd(rt);
 408 #else
 409             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 410 #endif
 411             twovfeps         = _mm_add_pd(vfeps,vfeps);
 412             vfitab           = _mm_slli_epi32(vfitab,3);
 413
 414             /* REACTION-FIELD ELECTROSTATICS */
 415             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 416             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 417
 418             /* CUBIC SPLINE TABLE DISPERSION */
 419             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 420             F                = _mm_setzero_pd();
 421             GMX_MM_TRANSPOSE2_PD(Y,F);
 422             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 423             H                = _mm_setzero_pd();
 424             GMX_MM_TRANSPOSE2_PD(G,H);
 425             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 426             VV               = _mm_macc_pd(vfeps,Fp,Y);
 427             vvdw6            = _mm_mul_pd(c6_00,VV);
 428             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 429             fvdw6            = _mm_mul_pd(c6_00,FF);
 430
 431             /* CUBIC SPLINE TABLE REPULSION */
 432             vfitab           = _mm_add_epi32(vfitab,ifour);
 433             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 434             F                = _mm_setzero_pd();
 435             GMX_MM_TRANSPOSE2_PD(Y,F);
 436             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 437             H                = _mm_setzero_pd();
 438             GMX_MM_TRANSPOSE2_PD(G,H);
 439             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 440             VV               = _mm_macc_pd(vfeps,Fp,Y);
 441             vvdw12           = _mm_mul_pd(c12_00,VV);
 442             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 443             fvdw12           = _mm_mul_pd(c12_00,FF);
 444             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 445             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 446
 447             /* Update potential sum for this i atom from the interaction with this j atom. */
 448             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 449             velecsum         = _mm_add_pd(velecsum,velec);
 450             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 451             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 452
 453             fscal            = _mm_add_pd(felec,fvdw);
 454
 455             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 456
 457             /* Update vectorial force */
 458             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 459             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 460             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 461
 462             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 463             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 464             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 465
 466             /**************************
 467              * CALCULATE INTERACTIONS *
 468              **************************/
 469
 470             /* Compute parameters for interactions between i and j atoms */
 471             qq10             = _mm_mul_pd(iq1,jq0);
 472
 473             /* REACTION-FIELD ELECTROSTATICS */
 474             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 475             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 479             velecsum         = _mm_add_pd(velecsum,velec);
 480
 481             fscal            = felec;
 482
 483             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 484
 485             /* Update vectorial force */
 486             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 487             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 488             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 489
 490             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 491             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 492             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 493
 494             /**************************
 495              * CALCULATE INTERACTIONS *
 496              **************************/
 497
 498             /* Compute parameters for interactions between i and j atoms */
 499             qq20             = _mm_mul_pd(iq2,jq0);
 500
 501             /* REACTION-FIELD ELECTROSTATICS */
 502             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 503             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 504
 505             /* Update potential sum for this i atom from the interaction with this j atom. */
 506             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 507             velecsum         = _mm_add_pd(velecsum,velec);
 508
 509             fscal            = felec;
 510
 511             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 512
 513             /* Update vectorial force */
 514             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 515             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 516             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 517
 518             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 519             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 520             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 521
 522             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 523
 524             /* Inner loop uses 143 flops */
 525         }
 526
 527         /* End of innermost loop */
 528
 529         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 530                                               f+i_coord_offset,fshift+i_shift_offset);
 531
 532         ggid                        = gid[iidx];
 533         /* Update potential energies */
 534         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 535         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 536
 537         /* Increment number of inner iterations */
 538         inneriter                  += j_index_end - j_index_start;
 539
 540         /* Outer loop uses 20 flops */
 541     }
 542
 543     /* Increment number of outer iterations */
 544     outeriter        += nri;
 545
 546     /* Update outer/inner flops */
 547
 548     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*143);
 549 }
 550 /*
 551  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_avx_128_fma_double
 552  * Electrostatics interaction: ReactionField
 553  * VdW interaction:            CubicSplineTable
 554  * Geometry:                   Water3-Particle
 555  * Calculate force/pot:        Force
 556  */
 557 void
 558 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_avx_128_fma_double
 559                     (t_nblist                    * gmx_restrict       nlist,
 560                      rvec                        * gmx_restrict          xx,
 561                      rvec                        * gmx_restrict          ff,
 562                      t_forcerec                  * gmx_restrict          fr,
 563                      t_mdatoms                   * gmx_restrict     mdatoms,
 564                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 565                      t_nrnb                      * gmx_restrict        nrnb)
 566 {
 567     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 568      * just 0 for non-waters.
 569      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 570      * jnr indices corresponding to data put in the four positions in the SIMD register.
 571      */
 572     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 573     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 574     int              jnrA,jnrB;
 575     int              j_coord_offsetA,j_coord_offsetB;
 576     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 577     real             rcutoff_scalar;
 578     real             *shiftvec,*fshift,*x,*f;
 579     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 580     int              vdwioffset0;
 581     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 582     int              vdwioffset1;
 583     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 584     int              vdwioffset2;
 585     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 586     int              vdwjidx0A,vdwjidx0B;
 587     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 588     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 589     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 590     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 591     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 592     real             *charge;
 593     int              nvdwtype;
 594     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 595     int              *vdwtype;
 596     real             *vdwparam;
 597     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 598     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 599     __m128i          vfitab;
 600     __m128i          ifour       = _mm_set1_epi32(4);
 601     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 602     real             *vftab;
 603     __m128d          dummy_mask,cutoff_mask;
 604     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 605     __m128d          one     = _mm_set1_pd(1.0);
 606     __m128d          two     = _mm_set1_pd(2.0);
 607     x                = xx[0];
 608     f                = ff[0];
 609
 610     nri              = nlist->nri;
 611     iinr             = nlist->iinr;
 612     jindex           = nlist->jindex;
 613     jjnr             = nlist->jjnr;
 614     shiftidx         = nlist->shift;
 615     gid              = nlist->gid;
 616     shiftvec         = fr->shift_vec[0];
 617     fshift           = fr->fshift[0];
 618     facel            = _mm_set1_pd(fr->epsfac);
 619     charge           = mdatoms->chargeA;
 620     krf              = _mm_set1_pd(fr->ic->k_rf);
 621     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 622     crf              = _mm_set1_pd(fr->ic->c_rf);
 623     nvdwtype         = fr->ntype;
 624     vdwparam         = fr->nbfp;
 625     vdwtype          = mdatoms->typeA;
 626
 627     vftab            = kernel_data->table_vdw->data;
 628     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 629
 630     /* Setup water-specific parameters */
 631     inr              = nlist->iinr[0];
 632     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 633     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 634     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 635     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 636
 637     /* Avoid stupid compiler warnings */
 638     jnrA = jnrB = 0;
 639     j_coord_offsetA = 0;
 640     j_coord_offsetB = 0;
 641
 642     outeriter        = 0;
 643     inneriter        = 0;
 644
 645     /* Start outer loop over neighborlists */
 646     for(iidx=0; iidx<nri; iidx++)
 647     {
 648         /* Load shift vector for this list */
 649         i_shift_offset   = DIM*shiftidx[iidx];
 650
 651         /* Load limits for loop over neighbors */
 652         j_index_start    = jindex[iidx];
 653         j_index_end      = jindex[iidx+1];
 654
 655         /* Get outer coordinate index */
 656         inr              = iinr[iidx];
 657         i_coord_offset   = DIM*inr;
 658
 659         /* Load i particle coords and add shift vector */
 660         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 661                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 662
 663         fix0             = _mm_setzero_pd();
 664         fiy0             = _mm_setzero_pd();
 665         fiz0             = _mm_setzero_pd();
 666         fix1             = _mm_setzero_pd();
 667         fiy1             = _mm_setzero_pd();
 668         fiz1             = _mm_setzero_pd();
 669         fix2             = _mm_setzero_pd();
 670         fiy2             = _mm_setzero_pd();
 671         fiz2             = _mm_setzero_pd();
 672
 673         /* Start inner kernel loop */
 674         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 675         {
 676
 677             /* Get j neighbor index, and coordinate index */
 678             jnrA             = jjnr[jidx];
 679             jnrB             = jjnr[jidx+1];
 680             j_coord_offsetA  = DIM*jnrA;
 681             j_coord_offsetB  = DIM*jnrB;
 682
 683             /* load j atom coordinates */
 684             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 685                                               &jx0,&jy0,&jz0);
 686
 687             /* Calculate displacement vector */
 688             dx00             = _mm_sub_pd(ix0,jx0);
 689             dy00             = _mm_sub_pd(iy0,jy0);
 690             dz00             = _mm_sub_pd(iz0,jz0);
 691             dx10             = _mm_sub_pd(ix1,jx0);
 692             dy10             = _mm_sub_pd(iy1,jy0);
 693             dz10             = _mm_sub_pd(iz1,jz0);
 694             dx20             = _mm_sub_pd(ix2,jx0);
 695             dy20             = _mm_sub_pd(iy2,jy0);
 696             dz20             = _mm_sub_pd(iz2,jz0);
 697
 698             /* Calculate squared distance and things based on it */
 699             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 700             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 701             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 702
 703             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 704             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 705             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 706
 707             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 708             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 709             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 710
 711             /* Load parameters for j particles */
 712             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 713             vdwjidx0A        = 2*vdwtype[jnrA+0];
 714             vdwjidx0B        = 2*vdwtype[jnrB+0];
 715
 716             fjx0             = _mm_setzero_pd();
 717             fjy0             = _mm_setzero_pd();
 718             fjz0             = _mm_setzero_pd();
 719
 720             /**************************
 721              * CALCULATE INTERACTIONS *
 722              **************************/
 723
 724             r00              = _mm_mul_pd(rsq00,rinv00);
 725
 726             /* Compute parameters for interactions between i and j atoms */
 727             qq00             = _mm_mul_pd(iq0,jq0);
 728             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 729                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 730
 731             /* Calculate table index by multiplying r with table scale and truncate to integer */
 732             rt               = _mm_mul_pd(r00,vftabscale);
 733             vfitab           = _mm_cvttpd_epi32(rt);
 734 #ifdef __XOP__
 735             vfeps            = _mm_frcz_pd(rt);
 736 #else
 737             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 738 #endif
 739             twovfeps         = _mm_add_pd(vfeps,vfeps);
 740             vfitab           = _mm_slli_epi32(vfitab,3);
 741
 742             /* REACTION-FIELD ELECTROSTATICS */
 743             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 744
 745             /* CUBIC SPLINE TABLE DISPERSION */
 746             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 747             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 748             GMX_MM_TRANSPOSE2_PD(Y,F);
 749             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 750             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 751             GMX_MM_TRANSPOSE2_PD(G,H);
 752             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 753             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 754             fvdw6            = _mm_mul_pd(c6_00,FF);
 755
 756             /* CUBIC SPLINE TABLE REPULSION */
 757             vfitab           = _mm_add_epi32(vfitab,ifour);
 758             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 759             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 760             GMX_MM_TRANSPOSE2_PD(Y,F);
 761             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 762             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 763             GMX_MM_TRANSPOSE2_PD(G,H);
 764             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 765             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 766             fvdw12           = _mm_mul_pd(c12_00,FF);
 767             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 768
 769             fscal            = _mm_add_pd(felec,fvdw);
 770
 771             /* Update vectorial force */
 772             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 773             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 774             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 775
 776             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 777             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 778             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 779
 780             /**************************
 781              * CALCULATE INTERACTIONS *
 782              **************************/
 783
 784             /* Compute parameters for interactions between i and j atoms */
 785             qq10             = _mm_mul_pd(iq1,jq0);
 786
 787             /* REACTION-FIELD ELECTROSTATICS */
 788             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 789
 790             fscal            = felec;
 791
 792             /* Update vectorial force */
 793             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 794             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 795             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 796
 797             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 798             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 799             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 800
 801             /**************************
 802              * CALCULATE INTERACTIONS *
 803              **************************/
 804
 805             /* Compute parameters for interactions between i and j atoms */
 806             qq20             = _mm_mul_pd(iq2,jq0);
 807
 808             /* REACTION-FIELD ELECTROSTATICS */
 809             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 810
 811             fscal            = felec;
 812
 813             /* Update vectorial force */
 814             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 815             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 816             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 817
 818             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 819             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 820             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 821
 822             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 823
 824             /* Inner loop uses 120 flops */
 825         }
 826
 827         if(jidx<j_index_end)
 828         {
 829
 830             jnrA             = jjnr[jidx];
 831             j_coord_offsetA  = DIM*jnrA;
 832
 833             /* load j atom coordinates */
 834             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 835                                               &jx0,&jy0,&jz0);
 836
 837             /* Calculate displacement vector */
 838             dx00             = _mm_sub_pd(ix0,jx0);
 839             dy00             = _mm_sub_pd(iy0,jy0);
 840             dz00             = _mm_sub_pd(iz0,jz0);
 841             dx10             = _mm_sub_pd(ix1,jx0);
 842             dy10             = _mm_sub_pd(iy1,jy0);
 843             dz10             = _mm_sub_pd(iz1,jz0);
 844             dx20             = _mm_sub_pd(ix2,jx0);
 845             dy20             = _mm_sub_pd(iy2,jy0);
 846             dz20             = _mm_sub_pd(iz2,jz0);
 847
 848             /* Calculate squared distance and things based on it */
 849             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 850             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 851             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 852
 853             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 854             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 855             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 856
 857             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 858             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 859             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 860
 861             /* Load parameters for j particles */
 862             jq0              = _mm_load_sd(charge+jnrA+0);
 863             vdwjidx0A        = 2*vdwtype[jnrA+0];
 864
 865             fjx0             = _mm_setzero_pd();
 866             fjy0             = _mm_setzero_pd();
 867             fjz0             = _mm_setzero_pd();
 868
 869             /**************************
 870              * CALCULATE INTERACTIONS *
 871              **************************/
 872
 873             r00              = _mm_mul_pd(rsq00,rinv00);
 874
 875             /* Compute parameters for interactions between i and j atoms */
 876             qq00             = _mm_mul_pd(iq0,jq0);
 877             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 878
 879             /* Calculate table index by multiplying r with table scale and truncate to integer */
 880             rt               = _mm_mul_pd(r00,vftabscale);
 881             vfitab           = _mm_cvttpd_epi32(rt);
 882 #ifdef __XOP__
 883             vfeps            = _mm_frcz_pd(rt);
 884 #else
 885             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 886 #endif
 887             twovfeps         = _mm_add_pd(vfeps,vfeps);
 888             vfitab           = _mm_slli_epi32(vfitab,3);
 889
 890             /* REACTION-FIELD ELECTROSTATICS */
 891             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 892
 893             /* CUBIC SPLINE TABLE DISPERSION */
 894             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 895             F                = _mm_setzero_pd();
 896             GMX_MM_TRANSPOSE2_PD(Y,F);
 897             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 898             H                = _mm_setzero_pd();
 899             GMX_MM_TRANSPOSE2_PD(G,H);
 900             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 901             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 902             fvdw6            = _mm_mul_pd(c6_00,FF);
 903
 904             /* CUBIC SPLINE TABLE REPULSION */
 905             vfitab           = _mm_add_epi32(vfitab,ifour);
 906             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 907             F                = _mm_setzero_pd();
 908             GMX_MM_TRANSPOSE2_PD(Y,F);
 909             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 910             H                = _mm_setzero_pd();
 911             GMX_MM_TRANSPOSE2_PD(G,H);
 912             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 913             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 914             fvdw12           = _mm_mul_pd(c12_00,FF);
 915             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 916
 917             fscal            = _mm_add_pd(felec,fvdw);
 918
 919             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 920
 921             /* Update vectorial force */
 922             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 923             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 924             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 925
 926             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 927             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 928             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 929
 930             /**************************
 931              * CALCULATE INTERACTIONS *
 932              **************************/
 933
 934             /* Compute parameters for interactions between i and j atoms */
 935             qq10             = _mm_mul_pd(iq1,jq0);
 936
 937             /* REACTION-FIELD ELECTROSTATICS */
 938             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 939
 940             fscal            = felec;
 941
 942             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 943
 944             /* Update vectorial force */
 945             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 946             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 947             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 948
 949             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 950             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 951             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 952
 953             /**************************
 954              * CALCULATE INTERACTIONS *
 955              **************************/
 956
 957             /* Compute parameters for interactions between i and j atoms */
 958             qq20             = _mm_mul_pd(iq2,jq0);
 959
 960             /* REACTION-FIELD ELECTROSTATICS */
 961             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 962
 963             fscal            = felec;
 964
 965             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 966
 967             /* Update vectorial force */
 968             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 969             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 970             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 971
 972             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 973             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 974             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 975
 976             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 977
 978             /* Inner loop uses 120 flops */
 979         }
 980
 981         /* End of innermost loop */
 982
 983         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 984                                               f+i_coord_offset,fshift+i_shift_offset);
 985
 986         /* Increment number of inner iterations */
 987         inneriter                  += j_index_end - j_index_start;
 988
 989         /* Outer loop uses 18 flops */
 990     }
 991
 992     /* Increment number of outer iterations */
 993     outeriter        += nri;
 994
 995     /* Update outer/inner flops */
 996
 997     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*120);
 998 }