src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "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_ElecCSTab_VdwCSTab_GeomW4P1_VF_avx_128_fma_double
  52  * Electrostatics interaction: CubicSplineTable
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_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              vdwioffset3;
  87     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  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          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  94     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  95     real             *charge;
  96     int              nvdwtype;
  97     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  98     int              *vdwtype;
  99     real             *vdwparam;
 100     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 101     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 102     __m128i          vfitab;
 103     __m128i          ifour       = _mm_set1_epi32(4);
 104     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 105     real             *vftab;
 106     __m128d          dummy_mask,cutoff_mask;
 107     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 108     __m128d          one     = _mm_set1_pd(1.0);
 109     __m128d          two     = _mm_set1_pd(2.0);
 110     x                = xx[0];
 111     f                = ff[0];
 112
 113     nri              = nlist->nri;
 114     iinr             = nlist->iinr;
 115     jindex           = nlist->jindex;
 116     jjnr             = nlist->jjnr;
 117     shiftidx         = nlist->shift;
 118     gid              = nlist->gid;
 119     shiftvec         = fr->shift_vec[0];
 120     fshift           = fr->fshift[0];
 121     facel            = _mm_set1_pd(fr->epsfac);
 122     charge           = mdatoms->chargeA;
 123     nvdwtype         = fr->ntype;
 124     vdwparam         = fr->nbfp;
 125     vdwtype          = mdatoms->typeA;
 126
 127     vftab            = kernel_data->table_elec_vdw->data;
 128     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
 129
 130     /* Setup water-specific parameters */
 131     inr              = nlist->iinr[0];
 132     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 133     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 134     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 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_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 161                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 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         fix3             = _mm_setzero_pd();
 173         fiy3             = _mm_setzero_pd();
 174         fiz3             = _mm_setzero_pd();
 175
 176         /* Reset potential sums */
 177         velecsum         = _mm_setzero_pd();
 178         vvdwsum          = _mm_setzero_pd();
 179
 180         /* Start inner kernel loop */
 181         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 182         {
 183
 184             /* Get j neighbor index, and coordinate index */
 185             jnrA             = jjnr[jidx];
 186             jnrB             = jjnr[jidx+1];
 187             j_coord_offsetA  = DIM*jnrA;
 188             j_coord_offsetB  = DIM*jnrB;
 189
 190             /* load j atom coordinates */
 191             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 192                                               &jx0,&jy0,&jz0);
 193
 194             /* Calculate displacement vector */
 195             dx00             = _mm_sub_pd(ix0,jx0);
 196             dy00             = _mm_sub_pd(iy0,jy0);
 197             dz00             = _mm_sub_pd(iz0,jz0);
 198             dx10             = _mm_sub_pd(ix1,jx0);
 199             dy10             = _mm_sub_pd(iy1,jy0);
 200             dz10             = _mm_sub_pd(iz1,jz0);
 201             dx20             = _mm_sub_pd(ix2,jx0);
 202             dy20             = _mm_sub_pd(iy2,jy0);
 203             dz20             = _mm_sub_pd(iz2,jz0);
 204             dx30             = _mm_sub_pd(ix3,jx0);
 205             dy30             = _mm_sub_pd(iy3,jy0);
 206             dz30             = _mm_sub_pd(iz3,jz0);
 207
 208             /* Calculate squared distance and things based on it */
 209             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 210             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 211             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 212             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 213
 214             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 215             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 216             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 217             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 218
 219             /* Load parameters for j particles */
 220             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 221             vdwjidx0A        = 2*vdwtype[jnrA+0];
 222             vdwjidx0B        = 2*vdwtype[jnrB+0];
 223
 224             fjx0             = _mm_setzero_pd();
 225             fjy0             = _mm_setzero_pd();
 226             fjz0             = _mm_setzero_pd();
 227
 228             /**************************
 229              * CALCULATE INTERACTIONS *
 230              **************************/
 231
 232             r00              = _mm_mul_pd(rsq00,rinv00);
 233
 234             /* Compute parameters for interactions between i and j atoms */
 235             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 236                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 237
 238             /* Calculate table index by multiplying r with table scale and truncate to integer */
 239             rt               = _mm_mul_pd(r00,vftabscale);
 240             vfitab           = _mm_cvttpd_epi32(rt);
 241 #ifdef __XOP__
 242             vfeps            = _mm_frcz_pd(rt);
 243 #else
 244             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 245 #endif
 246             twovfeps         = _mm_add_pd(vfeps,vfeps);
 247             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 248
 249             /* CUBIC SPLINE TABLE DISPERSION */
 250             vfitab           = _mm_add_epi32(vfitab,ifour);
 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             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 281
 282             fscal            = fvdw;
 283
 284             /* Update vectorial force */
 285             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 286             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 287             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 288
 289             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 290             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 291             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             r10              = _mm_mul_pd(rsq10,rinv10);
 298
 299             /* Compute parameters for interactions between i and j atoms */
 300             qq10             = _mm_mul_pd(iq1,jq0);
 301
 302             /* Calculate table index by multiplying r with table scale and truncate to integer */
 303             rt               = _mm_mul_pd(r10,vftabscale);
 304             vfitab           = _mm_cvttpd_epi32(rt);
 305 #ifdef __XOP__
 306             vfeps            = _mm_frcz_pd(rt);
 307 #else
 308             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 309 #endif
 310             twovfeps         = _mm_add_pd(vfeps,vfeps);
 311             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 312
 313             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 314             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 315             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 316             GMX_MM_TRANSPOSE2_PD(Y,F);
 317             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 318             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 319             GMX_MM_TRANSPOSE2_PD(G,H);
 320             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 321             VV               = _mm_macc_pd(vfeps,Fp,Y);
 322             velec            = _mm_mul_pd(qq10,VV);
 323             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 324             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 325
 326             /* Update potential sum for this i atom from the interaction with this j atom. */
 327             velecsum         = _mm_add_pd(velecsum,velec);
 328
 329             fscal            = felec;
 330
 331             /* Update vectorial force */
 332             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 333             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 334             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 335
 336             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 337             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 338             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 339
 340             /**************************
 341              * CALCULATE INTERACTIONS *
 342              **************************/
 343
 344             r20              = _mm_mul_pd(rsq20,rinv20);
 345
 346             /* Compute parameters for interactions between i and j atoms */
 347             qq20             = _mm_mul_pd(iq2,jq0);
 348
 349             /* Calculate table index by multiplying r with table scale and truncate to integer */
 350             rt               = _mm_mul_pd(r20,vftabscale);
 351             vfitab           = _mm_cvttpd_epi32(rt);
 352 #ifdef __XOP__
 353             vfeps            = _mm_frcz_pd(rt);
 354 #else
 355             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 356 #endif
 357             twovfeps         = _mm_add_pd(vfeps,vfeps);
 358             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 359
 360             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 361             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 362             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 363             GMX_MM_TRANSPOSE2_PD(Y,F);
 364             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 365             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 366             GMX_MM_TRANSPOSE2_PD(G,H);
 367             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 368             VV               = _mm_macc_pd(vfeps,Fp,Y);
 369             velec            = _mm_mul_pd(qq20,VV);
 370             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 371             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 372
 373             /* Update potential sum for this i atom from the interaction with this j atom. */
 374             velecsum         = _mm_add_pd(velecsum,velec);
 375
 376             fscal            = felec;
 377
 378             /* Update vectorial force */
 379             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 380             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 381             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 382
 383             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 384             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 385             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 386
 387             /**************************
 388              * CALCULATE INTERACTIONS *
 389              **************************/
 390
 391             r30              = _mm_mul_pd(rsq30,rinv30);
 392
 393             /* Compute parameters for interactions between i and j atoms */
 394             qq30             = _mm_mul_pd(iq3,jq0);
 395
 396             /* Calculate table index by multiplying r with table scale and truncate to integer */
 397             rt               = _mm_mul_pd(r30,vftabscale);
 398             vfitab           = _mm_cvttpd_epi32(rt);
 399 #ifdef __XOP__
 400             vfeps            = _mm_frcz_pd(rt);
 401 #else
 402             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 403 #endif
 404             twovfeps         = _mm_add_pd(vfeps,vfeps);
 405             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 406
 407             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 408             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 409             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 410             GMX_MM_TRANSPOSE2_PD(Y,F);
 411             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 412             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 413             GMX_MM_TRANSPOSE2_PD(G,H);
 414             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 415             VV               = _mm_macc_pd(vfeps,Fp,Y);
 416             velec            = _mm_mul_pd(qq30,VV);
 417             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 418             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velecsum         = _mm_add_pd(velecsum,velec);
 422
 423             fscal            = felec;
 424
 425             /* Update vectorial force */
 426             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 427             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 428             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 429
 430             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 431             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 432             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 433
 434             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 435
 436             /* Inner loop uses 200 flops */
 437         }
 438
 439         if(jidx<j_index_end)
 440         {
 441
 442             jnrA             = jjnr[jidx];
 443             j_coord_offsetA  = DIM*jnrA;
 444
 445             /* load j atom coordinates */
 446             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 447                                               &jx0,&jy0,&jz0);
 448
 449             /* Calculate displacement vector */
 450             dx00             = _mm_sub_pd(ix0,jx0);
 451             dy00             = _mm_sub_pd(iy0,jy0);
 452             dz00             = _mm_sub_pd(iz0,jz0);
 453             dx10             = _mm_sub_pd(ix1,jx0);
 454             dy10             = _mm_sub_pd(iy1,jy0);
 455             dz10             = _mm_sub_pd(iz1,jz0);
 456             dx20             = _mm_sub_pd(ix2,jx0);
 457             dy20             = _mm_sub_pd(iy2,jy0);
 458             dz20             = _mm_sub_pd(iz2,jz0);
 459             dx30             = _mm_sub_pd(ix3,jx0);
 460             dy30             = _mm_sub_pd(iy3,jy0);
 461             dz30             = _mm_sub_pd(iz3,jz0);
 462
 463             /* Calculate squared distance and things based on it */
 464             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 465             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 466             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 467             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 468
 469             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 470             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 471             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 472             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 473
 474             /* Load parameters for j particles */
 475             jq0              = _mm_load_sd(charge+jnrA+0);
 476             vdwjidx0A        = 2*vdwtype[jnrA+0];
 477
 478             fjx0             = _mm_setzero_pd();
 479             fjy0             = _mm_setzero_pd();
 480             fjz0             = _mm_setzero_pd();
 481
 482             /**************************
 483              * CALCULATE INTERACTIONS *
 484              **************************/
 485
 486             r00              = _mm_mul_pd(rsq00,rinv00);
 487
 488             /* Compute parameters for interactions between i and j atoms */
 489             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 490
 491             /* Calculate table index by multiplying r with table scale and truncate to integer */
 492             rt               = _mm_mul_pd(r00,vftabscale);
 493             vfitab           = _mm_cvttpd_epi32(rt);
 494 #ifdef __XOP__
 495             vfeps            = _mm_frcz_pd(rt);
 496 #else
 497             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 498 #endif
 499             twovfeps         = _mm_add_pd(vfeps,vfeps);
 500             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 501
 502             /* CUBIC SPLINE TABLE DISPERSION */
 503             vfitab           = _mm_add_epi32(vfitab,ifour);
 504             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 505             F                = _mm_setzero_pd();
 506             GMX_MM_TRANSPOSE2_PD(Y,F);
 507             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 508             H                = _mm_setzero_pd();
 509             GMX_MM_TRANSPOSE2_PD(G,H);
 510             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 511             VV               = _mm_macc_pd(vfeps,Fp,Y);
 512             vvdw6            = _mm_mul_pd(c6_00,VV);
 513             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 514             fvdw6            = _mm_mul_pd(c6_00,FF);
 515
 516             /* CUBIC SPLINE TABLE REPULSION */
 517             vfitab           = _mm_add_epi32(vfitab,ifour);
 518             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 519             F                = _mm_setzero_pd();
 520             GMX_MM_TRANSPOSE2_PD(Y,F);
 521             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 522             H                = _mm_setzero_pd();
 523             GMX_MM_TRANSPOSE2_PD(G,H);
 524             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 525             VV               = _mm_macc_pd(vfeps,Fp,Y);
 526             vvdw12           = _mm_mul_pd(c12_00,VV);
 527             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 528             fvdw12           = _mm_mul_pd(c12_00,FF);
 529             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 530             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 531
 532             /* Update potential sum for this i atom from the interaction with this j atom. */
 533             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 534             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 535
 536             fscal            = fvdw;
 537
 538             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 539
 540             /* Update vectorial force */
 541             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 542             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 543             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 544
 545             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 546             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 547             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 548
 549             /**************************
 550              * CALCULATE INTERACTIONS *
 551              **************************/
 552
 553             r10              = _mm_mul_pd(rsq10,rinv10);
 554
 555             /* Compute parameters for interactions between i and j atoms */
 556             qq10             = _mm_mul_pd(iq1,jq0);
 557
 558             /* Calculate table index by multiplying r with table scale and truncate to integer */
 559             rt               = _mm_mul_pd(r10,vftabscale);
 560             vfitab           = _mm_cvttpd_epi32(rt);
 561 #ifdef __XOP__
 562             vfeps            = _mm_frcz_pd(rt);
 563 #else
 564             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 565 #endif
 566             twovfeps         = _mm_add_pd(vfeps,vfeps);
 567             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 568
 569             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 570             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 571             F                = _mm_setzero_pd();
 572             GMX_MM_TRANSPOSE2_PD(Y,F);
 573             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 574             H                = _mm_setzero_pd();
 575             GMX_MM_TRANSPOSE2_PD(G,H);
 576             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 577             VV               = _mm_macc_pd(vfeps,Fp,Y);
 578             velec            = _mm_mul_pd(qq10,VV);
 579             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 580             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 581
 582             /* Update potential sum for this i atom from the interaction with this j atom. */
 583             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 584             velecsum         = _mm_add_pd(velecsum,velec);
 585
 586             fscal            = felec;
 587
 588             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 589
 590             /* Update vectorial force */
 591             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 592             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 593             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 594
 595             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 596             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 597             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             r20              = _mm_mul_pd(rsq20,rinv20);
 604
 605             /* Compute parameters for interactions between i and j atoms */
 606             qq20             = _mm_mul_pd(iq2,jq0);
 607
 608             /* Calculate table index by multiplying r with table scale and truncate to integer */
 609             rt               = _mm_mul_pd(r20,vftabscale);
 610             vfitab           = _mm_cvttpd_epi32(rt);
 611 #ifdef __XOP__
 612             vfeps            = _mm_frcz_pd(rt);
 613 #else
 614             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 615 #endif
 616             twovfeps         = _mm_add_pd(vfeps,vfeps);
 617             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 618
 619             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 620             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 621             F                = _mm_setzero_pd();
 622             GMX_MM_TRANSPOSE2_PD(Y,F);
 623             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 624             H                = _mm_setzero_pd();
 625             GMX_MM_TRANSPOSE2_PD(G,H);
 626             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 627             VV               = _mm_macc_pd(vfeps,Fp,Y);
 628             velec            = _mm_mul_pd(qq20,VV);
 629             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 630             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 631
 632             /* Update potential sum for this i atom from the interaction with this j atom. */
 633             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 634             velecsum         = _mm_add_pd(velecsum,velec);
 635
 636             fscal            = felec;
 637
 638             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 639
 640             /* Update vectorial force */
 641             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 642             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 643             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 644
 645             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 646             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 647             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 648
 649             /**************************
 650              * CALCULATE INTERACTIONS *
 651              **************************/
 652
 653             r30              = _mm_mul_pd(rsq30,rinv30);
 654
 655             /* Compute parameters for interactions between i and j atoms */
 656             qq30             = _mm_mul_pd(iq3,jq0);
 657
 658             /* Calculate table index by multiplying r with table scale and truncate to integer */
 659             rt               = _mm_mul_pd(r30,vftabscale);
 660             vfitab           = _mm_cvttpd_epi32(rt);
 661 #ifdef __XOP__
 662             vfeps            = _mm_frcz_pd(rt);
 663 #else
 664             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 665 #endif
 666             twovfeps         = _mm_add_pd(vfeps,vfeps);
 667             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 668
 669             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 670             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 671             F                = _mm_setzero_pd();
 672             GMX_MM_TRANSPOSE2_PD(Y,F);
 673             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 674             H                = _mm_setzero_pd();
 675             GMX_MM_TRANSPOSE2_PD(G,H);
 676             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 677             VV               = _mm_macc_pd(vfeps,Fp,Y);
 678             velec            = _mm_mul_pd(qq30,VV);
 679             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 680             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
 681
 682             /* Update potential sum for this i atom from the interaction with this j atom. */
 683             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 684             velecsum         = _mm_add_pd(velecsum,velec);
 685
 686             fscal            = felec;
 687
 688             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 689
 690             /* Update vectorial force */
 691             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 692             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 693             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 694
 695             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 696             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 697             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 698
 699             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 700
 701             /* Inner loop uses 200 flops */
 702         }
 703
 704         /* End of innermost loop */
 705
 706         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 707                                               f+i_coord_offset,fshift+i_shift_offset);
 708
 709         ggid                        = gid[iidx];
 710         /* Update potential energies */
 711         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 712         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 713
 714         /* Increment number of inner iterations */
 715         inneriter                  += j_index_end - j_index_start;
 716
 717         /* Outer loop uses 26 flops */
 718     }
 719
 720     /* Increment number of outer iterations */
 721     outeriter        += nri;
 722
 723     /* Update outer/inner flops */
 724
 725     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*200);
 726 }
 727 /*
 728  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_128_fma_double
 729  * Electrostatics interaction: CubicSplineTable
 730  * VdW interaction:            CubicSplineTable
 731  * Geometry:                   Water4-Particle
 732  * Calculate force/pot:        Force
 733  */
 734 void
 735 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_128_fma_double
 736                     (t_nblist                    * gmx_restrict       nlist,
 737                      rvec                        * gmx_restrict          xx,
 738                      rvec                        * gmx_restrict          ff,
 739                      t_forcerec                  * gmx_restrict          fr,
 740                      t_mdatoms                   * gmx_restrict     mdatoms,
 741                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 742                      t_nrnb                      * gmx_restrict        nrnb)
 743 {
 744     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 745      * just 0 for non-waters.
 746      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 747      * jnr indices corresponding to data put in the four positions in the SIMD register.
 748      */
 749     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 750     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 751     int              jnrA,jnrB;
 752     int              j_coord_offsetA,j_coord_offsetB;
 753     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 754     real             rcutoff_scalar;
 755     real             *shiftvec,*fshift,*x,*f;
 756     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 757     int              vdwioffset0;
 758     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 759     int              vdwioffset1;
 760     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 761     int              vdwioffset2;
 762     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 763     int              vdwioffset3;
 764     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 765     int              vdwjidx0A,vdwjidx0B;
 766     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 767     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 768     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 769     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 770     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 771     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 772     real             *charge;
 773     int              nvdwtype;
 774     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 775     int              *vdwtype;
 776     real             *vdwparam;
 777     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 778     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 779     __m128i          vfitab;
 780     __m128i          ifour       = _mm_set1_epi32(4);
 781     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 782     real             *vftab;
 783     __m128d          dummy_mask,cutoff_mask;
 784     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 785     __m128d          one     = _mm_set1_pd(1.0);
 786     __m128d          two     = _mm_set1_pd(2.0);
 787     x                = xx[0];
 788     f                = ff[0];
 789
 790     nri              = nlist->nri;
 791     iinr             = nlist->iinr;
 792     jindex           = nlist->jindex;
 793     jjnr             = nlist->jjnr;
 794     shiftidx         = nlist->shift;
 795     gid              = nlist->gid;
 796     shiftvec         = fr->shift_vec[0];
 797     fshift           = fr->fshift[0];
 798     facel            = _mm_set1_pd(fr->epsfac);
 799     charge           = mdatoms->chargeA;
 800     nvdwtype         = fr->ntype;
 801     vdwparam         = fr->nbfp;
 802     vdwtype          = mdatoms->typeA;
 803
 804     vftab            = kernel_data->table_elec_vdw->data;
 805     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
 806
 807     /* Setup water-specific parameters */
 808     inr              = nlist->iinr[0];
 809     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 810     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 811     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 812     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 813
 814     /* Avoid stupid compiler warnings */
 815     jnrA = jnrB = 0;
 816     j_coord_offsetA = 0;
 817     j_coord_offsetB = 0;
 818
 819     outeriter        = 0;
 820     inneriter        = 0;
 821
 822     /* Start outer loop over neighborlists */
 823     for(iidx=0; iidx<nri; iidx++)
 824     {
 825         /* Load shift vector for this list */
 826         i_shift_offset   = DIM*shiftidx[iidx];
 827
 828         /* Load limits for loop over neighbors */
 829         j_index_start    = jindex[iidx];
 830         j_index_end      = jindex[iidx+1];
 831
 832         /* Get outer coordinate index */
 833         inr              = iinr[iidx];
 834         i_coord_offset   = DIM*inr;
 835
 836         /* Load i particle coords and add shift vector */
 837         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 838                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 839
 840         fix0             = _mm_setzero_pd();
 841         fiy0             = _mm_setzero_pd();
 842         fiz0             = _mm_setzero_pd();
 843         fix1             = _mm_setzero_pd();
 844         fiy1             = _mm_setzero_pd();
 845         fiz1             = _mm_setzero_pd();
 846         fix2             = _mm_setzero_pd();
 847         fiy2             = _mm_setzero_pd();
 848         fiz2             = _mm_setzero_pd();
 849         fix3             = _mm_setzero_pd();
 850         fiy3             = _mm_setzero_pd();
 851         fiz3             = _mm_setzero_pd();
 852
 853         /* Start inner kernel loop */
 854         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 855         {
 856
 857             /* Get j neighbor index, and coordinate index */
 858             jnrA             = jjnr[jidx];
 859             jnrB             = jjnr[jidx+1];
 860             j_coord_offsetA  = DIM*jnrA;
 861             j_coord_offsetB  = DIM*jnrB;
 862
 863             /* load j atom coordinates */
 864             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 865                                               &jx0,&jy0,&jz0);
 866
 867             /* Calculate displacement vector */
 868             dx00             = _mm_sub_pd(ix0,jx0);
 869             dy00             = _mm_sub_pd(iy0,jy0);
 870             dz00             = _mm_sub_pd(iz0,jz0);
 871             dx10             = _mm_sub_pd(ix1,jx0);
 872             dy10             = _mm_sub_pd(iy1,jy0);
 873             dz10             = _mm_sub_pd(iz1,jz0);
 874             dx20             = _mm_sub_pd(ix2,jx0);
 875             dy20             = _mm_sub_pd(iy2,jy0);
 876             dz20             = _mm_sub_pd(iz2,jz0);
 877             dx30             = _mm_sub_pd(ix3,jx0);
 878             dy30             = _mm_sub_pd(iy3,jy0);
 879             dz30             = _mm_sub_pd(iz3,jz0);
 880
 881             /* Calculate squared distance and things based on it */
 882             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 883             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 884             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 885             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 886
 887             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 888             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 889             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 890             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 891
 892             /* Load parameters for j particles */
 893             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 894             vdwjidx0A        = 2*vdwtype[jnrA+0];
 895             vdwjidx0B        = 2*vdwtype[jnrB+0];
 896
 897             fjx0             = _mm_setzero_pd();
 898             fjy0             = _mm_setzero_pd();
 899             fjz0             = _mm_setzero_pd();
 900
 901             /**************************
 902              * CALCULATE INTERACTIONS *
 903              **************************/
 904
 905             r00              = _mm_mul_pd(rsq00,rinv00);
 906
 907             /* Compute parameters for interactions between i and j atoms */
 908             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 909                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 910
 911             /* Calculate table index by multiplying r with table scale and truncate to integer */
 912             rt               = _mm_mul_pd(r00,vftabscale);
 913             vfitab           = _mm_cvttpd_epi32(rt);
 914 #ifdef __XOP__
 915             vfeps            = _mm_frcz_pd(rt);
 916 #else
 917             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 918 #endif
 919             twovfeps         = _mm_add_pd(vfeps,vfeps);
 920             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 921
 922             /* CUBIC SPLINE TABLE DISPERSION */
 923             vfitab           = _mm_add_epi32(vfitab,ifour);
 924             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 925             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 926             GMX_MM_TRANSPOSE2_PD(Y,F);
 927             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 928             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 929             GMX_MM_TRANSPOSE2_PD(G,H);
 930             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 931             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 932             fvdw6            = _mm_mul_pd(c6_00,FF);
 933
 934             /* CUBIC SPLINE TABLE REPULSION */
 935             vfitab           = _mm_add_epi32(vfitab,ifour);
 936             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 937             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 938             GMX_MM_TRANSPOSE2_PD(Y,F);
 939             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 940             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 941             GMX_MM_TRANSPOSE2_PD(G,H);
 942             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 943             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 944             fvdw12           = _mm_mul_pd(c12_00,FF);
 945             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 946
 947             fscal            = fvdw;
 948
 949             /* Update vectorial force */
 950             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 951             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 952             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 953
 954             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 955             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 956             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 957
 958             /**************************
 959              * CALCULATE INTERACTIONS *
 960              **************************/
 961
 962             r10              = _mm_mul_pd(rsq10,rinv10);
 963
 964             /* Compute parameters for interactions between i and j atoms */
 965             qq10             = _mm_mul_pd(iq1,jq0);
 966
 967             /* Calculate table index by multiplying r with table scale and truncate to integer */
 968             rt               = _mm_mul_pd(r10,vftabscale);
 969             vfitab           = _mm_cvttpd_epi32(rt);
 970 #ifdef __XOP__
 971             vfeps            = _mm_frcz_pd(rt);
 972 #else
 973             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 974 #endif
 975             twovfeps         = _mm_add_pd(vfeps,vfeps);
 976             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 977
 978             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 979             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 980             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 981             GMX_MM_TRANSPOSE2_PD(Y,F);
 982             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 983             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 984             GMX_MM_TRANSPOSE2_PD(G,H);
 985             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 986             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 987             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 988
 989             fscal            = felec;
 990
 991             /* Update vectorial force */
 992             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 993             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 994             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 995
 996             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 997             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 998             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 999
1000             /**************************
1001              * CALCULATE INTERACTIONS *
1002              **************************/
1003
1004             r20              = _mm_mul_pd(rsq20,rinv20);
1005
1006             /* Compute parameters for interactions between i and j atoms */
1007             qq20             = _mm_mul_pd(iq2,jq0);
1008
1009             /* Calculate table index by multiplying r with table scale and truncate to integer */
1010             rt               = _mm_mul_pd(r20,vftabscale);
1011             vfitab           = _mm_cvttpd_epi32(rt);
1012 #ifdef __XOP__
1013             vfeps            = _mm_frcz_pd(rt);
1014 #else
1015             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1016 #endif
1017             twovfeps         = _mm_add_pd(vfeps,vfeps);
1018             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1019
1020             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1021             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1022             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1023             GMX_MM_TRANSPOSE2_PD(Y,F);
1024             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1025             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1026             GMX_MM_TRANSPOSE2_PD(G,H);
1027             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1028             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1029             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1030
1031             fscal            = felec;
1032
1033             /* Update vectorial force */
1034             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1035             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1036             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1037
1038             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1039             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1040             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1041
1042             /**************************
1043              * CALCULATE INTERACTIONS *
1044              **************************/
1045
1046             r30              = _mm_mul_pd(rsq30,rinv30);
1047
1048             /* Compute parameters for interactions between i and j atoms */
1049             qq30             = _mm_mul_pd(iq3,jq0);
1050
1051             /* Calculate table index by multiplying r with table scale and truncate to integer */
1052             rt               = _mm_mul_pd(r30,vftabscale);
1053             vfitab           = _mm_cvttpd_epi32(rt);
1054 #ifdef __XOP__
1055             vfeps            = _mm_frcz_pd(rt);
1056 #else
1057             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1058 #endif
1059             twovfeps         = _mm_add_pd(vfeps,vfeps);
1060             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1061
1062             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1063             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1064             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1065             GMX_MM_TRANSPOSE2_PD(Y,F);
1066             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1067             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1068             GMX_MM_TRANSPOSE2_PD(G,H);
1069             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1070             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1071             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
1072
1073             fscal            = felec;
1074
1075             /* Update vectorial force */
1076             fix3             = _mm_macc_pd(dx30,fscal,fix3);
1077             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
1078             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
1079
1080             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
1081             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
1082             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
1083
1084             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1085
1086             /* Inner loop uses 180 flops */
1087         }
1088
1089         if(jidx<j_index_end)
1090         {
1091
1092             jnrA             = jjnr[jidx];
1093             j_coord_offsetA  = DIM*jnrA;
1094
1095             /* load j atom coordinates */
1096             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1097                                               &jx0,&jy0,&jz0);
1098
1099             /* Calculate displacement vector */
1100             dx00             = _mm_sub_pd(ix0,jx0);
1101             dy00             = _mm_sub_pd(iy0,jy0);
1102             dz00             = _mm_sub_pd(iz0,jz0);
1103             dx10             = _mm_sub_pd(ix1,jx0);
1104             dy10             = _mm_sub_pd(iy1,jy0);
1105             dz10             = _mm_sub_pd(iz1,jz0);
1106             dx20             = _mm_sub_pd(ix2,jx0);
1107             dy20             = _mm_sub_pd(iy2,jy0);
1108             dz20             = _mm_sub_pd(iz2,jz0);
1109             dx30             = _mm_sub_pd(ix3,jx0);
1110             dy30             = _mm_sub_pd(iy3,jy0);
1111             dz30             = _mm_sub_pd(iz3,jz0);
1112
1113             /* Calculate squared distance and things based on it */
1114             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1115             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1116             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1117             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1118
1119             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1120             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1121             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1122             rinv30           = gmx_mm_invsqrt_pd(rsq30);
1123
1124             /* Load parameters for j particles */
1125             jq0              = _mm_load_sd(charge+jnrA+0);
1126             vdwjidx0A        = 2*vdwtype[jnrA+0];
1127
1128             fjx0             = _mm_setzero_pd();
1129             fjy0             = _mm_setzero_pd();
1130             fjz0             = _mm_setzero_pd();
1131
1132             /**************************
1133              * CALCULATE INTERACTIONS *
1134              **************************/
1135
1136             r00              = _mm_mul_pd(rsq00,rinv00);
1137
1138             /* Compute parameters for interactions between i and j atoms */
1139             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1140
1141             /* Calculate table index by multiplying r with table scale and truncate to integer */
1142             rt               = _mm_mul_pd(r00,vftabscale);
1143             vfitab           = _mm_cvttpd_epi32(rt);
1144 #ifdef __XOP__
1145             vfeps            = _mm_frcz_pd(rt);
1146 #else
1147             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1148 #endif
1149             twovfeps         = _mm_add_pd(vfeps,vfeps);
1150             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1151
1152             /* CUBIC SPLINE TABLE DISPERSION */
1153             vfitab           = _mm_add_epi32(vfitab,ifour);
1154             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1155             F                = _mm_setzero_pd();
1156             GMX_MM_TRANSPOSE2_PD(Y,F);
1157             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1158             H                = _mm_setzero_pd();
1159             GMX_MM_TRANSPOSE2_PD(G,H);
1160             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1161             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1162             fvdw6            = _mm_mul_pd(c6_00,FF);
1163
1164             /* CUBIC SPLINE TABLE REPULSION */
1165             vfitab           = _mm_add_epi32(vfitab,ifour);
1166             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1167             F                = _mm_setzero_pd();
1168             GMX_MM_TRANSPOSE2_PD(Y,F);
1169             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1170             H                = _mm_setzero_pd();
1171             GMX_MM_TRANSPOSE2_PD(G,H);
1172             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1173             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1174             fvdw12           = _mm_mul_pd(c12_00,FF);
1175             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1176
1177             fscal            = fvdw;
1178
1179             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1180
1181             /* Update vectorial force */
1182             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1183             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1184             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1185
1186             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1187             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1188             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1189
1190             /**************************
1191              * CALCULATE INTERACTIONS *
1192              **************************/
1193
1194             r10              = _mm_mul_pd(rsq10,rinv10);
1195
1196             /* Compute parameters for interactions between i and j atoms */
1197             qq10             = _mm_mul_pd(iq1,jq0);
1198
1199             /* Calculate table index by multiplying r with table scale and truncate to integer */
1200             rt               = _mm_mul_pd(r10,vftabscale);
1201             vfitab           = _mm_cvttpd_epi32(rt);
1202 #ifdef __XOP__
1203             vfeps            = _mm_frcz_pd(rt);
1204 #else
1205             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1206 #endif
1207             twovfeps         = _mm_add_pd(vfeps,vfeps);
1208             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1209
1210             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1211             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1212             F                = _mm_setzero_pd();
1213             GMX_MM_TRANSPOSE2_PD(Y,F);
1214             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1215             H                = _mm_setzero_pd();
1216             GMX_MM_TRANSPOSE2_PD(G,H);
1217             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1218             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1219             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1220
1221             fscal            = felec;
1222
1223             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1224
1225             /* Update vectorial force */
1226             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1227             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1228             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1229
1230             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1231             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1232             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1233
1234             /**************************
1235              * CALCULATE INTERACTIONS *
1236              **************************/
1237
1238             r20              = _mm_mul_pd(rsq20,rinv20);
1239
1240             /* Compute parameters for interactions between i and j atoms */
1241             qq20             = _mm_mul_pd(iq2,jq0);
1242
1243             /* Calculate table index by multiplying r with table scale and truncate to integer */
1244             rt               = _mm_mul_pd(r20,vftabscale);
1245             vfitab           = _mm_cvttpd_epi32(rt);
1246 #ifdef __XOP__
1247             vfeps            = _mm_frcz_pd(rt);
1248 #else
1249             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1250 #endif
1251             twovfeps         = _mm_add_pd(vfeps,vfeps);
1252             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1253
1254             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1255             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1256             F                = _mm_setzero_pd();
1257             GMX_MM_TRANSPOSE2_PD(Y,F);
1258             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1259             H                = _mm_setzero_pd();
1260             GMX_MM_TRANSPOSE2_PD(G,H);
1261             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1262             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1263             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1264
1265             fscal            = felec;
1266
1267             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1268
1269             /* Update vectorial force */
1270             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1271             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1272             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1273
1274             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1275             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1276             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1277
1278             /**************************
1279              * CALCULATE INTERACTIONS *
1280              **************************/
1281
1282             r30              = _mm_mul_pd(rsq30,rinv30);
1283
1284             /* Compute parameters for interactions between i and j atoms */
1285             qq30             = _mm_mul_pd(iq3,jq0);
1286
1287             /* Calculate table index by multiplying r with table scale and truncate to integer */
1288             rt               = _mm_mul_pd(r30,vftabscale);
1289             vfitab           = _mm_cvttpd_epi32(rt);
1290 #ifdef __XOP__
1291             vfeps            = _mm_frcz_pd(rt);
1292 #else
1293             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1294 #endif
1295             twovfeps         = _mm_add_pd(vfeps,vfeps);
1296             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1297
1298             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1299             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1300             F                = _mm_setzero_pd();
1301             GMX_MM_TRANSPOSE2_PD(Y,F);
1302             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1303             H                = _mm_setzero_pd();
1304             GMX_MM_TRANSPOSE2_PD(G,H);
1305             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1306             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1307             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
1308
1309             fscal            = felec;
1310
1311             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1312
1313             /* Update vectorial force */
1314             fix3             = _mm_macc_pd(dx30,fscal,fix3);
1315             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
1316             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
1317
1318             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
1319             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
1320             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
1321
1322             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1323
1324             /* Inner loop uses 180 flops */
1325         }
1326
1327         /* End of innermost loop */
1328
1329         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1330                                               f+i_coord_offset,fshift+i_shift_offset);
1331
1332         /* Increment number of inner iterations */
1333         inneriter                  += j_index_end - j_index_start;
1334
1335         /* Outer loop uses 24 flops */
1336     }
1337
1338     /* Increment number of outer iterations */
1339     outeriter        += nri;
1340
1341     /* Update outer/inner flops */
1342
1343     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*180);
1344 }