src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecCoul_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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  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_ElecCoul_VdwCSTab_GeomW4P1_VF_avx_128_fma_double
  52  * Electrostatics interaction: Coulomb
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCoul_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_vdw->data;
 128     vftabscale       = _mm_set1_pd(kernel_data->table_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             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 220             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 221             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 222
 223             /* Load parameters for j particles */
 224             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 225             vdwjidx0A        = 2*vdwtype[jnrA+0];
 226             vdwjidx0B        = 2*vdwtype[jnrB+0];
 227
 228             fjx0             = _mm_setzero_pd();
 229             fjy0             = _mm_setzero_pd();
 230             fjz0             = _mm_setzero_pd();
 231
 232             /**************************
 233              * CALCULATE INTERACTIONS *
 234              **************************/
 235
 236             r00              = _mm_mul_pd(rsq00,rinv00);
 237
 238             /* Compute parameters for interactions between i and j atoms */
 239             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 240                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 241
 242             /* Calculate table index by multiplying r with table scale and truncate to integer */
 243             rt               = _mm_mul_pd(r00,vftabscale);
 244             vfitab           = _mm_cvttpd_epi32(rt);
 245 #ifdef __XOP__
 246             vfeps            = _mm_frcz_pd(rt);
 247 #else
 248             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 249 #endif
 250             twovfeps         = _mm_add_pd(vfeps,vfeps);
 251             vfitab           = _mm_slli_epi32(vfitab,3);
 252
 253             /* CUBIC SPLINE TABLE DISPERSION */
 254             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 255             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 256             GMX_MM_TRANSPOSE2_PD(Y,F);
 257             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 258             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 259             GMX_MM_TRANSPOSE2_PD(G,H);
 260             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 261             VV               = _mm_macc_pd(vfeps,Fp,Y);
 262             vvdw6            = _mm_mul_pd(c6_00,VV);
 263             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 264             fvdw6            = _mm_mul_pd(c6_00,FF);
 265
 266             /* CUBIC SPLINE TABLE REPULSION */
 267             vfitab           = _mm_add_epi32(vfitab,ifour);
 268             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 269             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 270             GMX_MM_TRANSPOSE2_PD(Y,F);
 271             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 272             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 273             GMX_MM_TRANSPOSE2_PD(G,H);
 274             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 275             VV               = _mm_macc_pd(vfeps,Fp,Y);
 276             vvdw12           = _mm_mul_pd(c12_00,VV);
 277             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 278             fvdw12           = _mm_mul_pd(c12_00,FF);
 279             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 280             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 281
 282             /* Update potential sum for this i atom from the interaction with this j atom. */
 283             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 284
 285             fscal            = 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             /* COULOMB ELECTROSTATICS */
 304             velec            = _mm_mul_pd(qq10,rinv10);
 305             felec            = _mm_mul_pd(velec,rinvsq10);
 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             /* COULOMB ELECTROSTATICS */
 329             velec            = _mm_mul_pd(qq20,rinv20);
 330             felec            = _mm_mul_pd(velec,rinvsq20);
 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             /**************************
 347              * CALCULATE INTERACTIONS *
 348              **************************/
 349
 350             /* Compute parameters for interactions between i and j atoms */
 351             qq30             = _mm_mul_pd(iq3,jq0);
 352
 353             /* COULOMB ELECTROSTATICS */
 354             velec            = _mm_mul_pd(qq30,rinv30);
 355             felec            = _mm_mul_pd(velec,rinvsq30);
 356
 357             /* Update potential sum for this i atom from the interaction with this j atom. */
 358             velecsum         = _mm_add_pd(velecsum,velec);
 359
 360             fscal            = felec;
 361
 362             /* Update vectorial force */
 363             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 364             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 365             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 366
 367             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 368             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 369             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 370
 371             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 372
 373             /* Inner loop uses 155 flops */
 374         }
 375
 376         if(jidx<j_index_end)
 377         {
 378
 379             jnrA             = jjnr[jidx];
 380             j_coord_offsetA  = DIM*jnrA;
 381
 382             /* load j atom coordinates */
 383             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 384                                               &jx0,&jy0,&jz0);
 385
 386             /* Calculate displacement vector */
 387             dx00             = _mm_sub_pd(ix0,jx0);
 388             dy00             = _mm_sub_pd(iy0,jy0);
 389             dz00             = _mm_sub_pd(iz0,jz0);
 390             dx10             = _mm_sub_pd(ix1,jx0);
 391             dy10             = _mm_sub_pd(iy1,jy0);
 392             dz10             = _mm_sub_pd(iz1,jz0);
 393             dx20             = _mm_sub_pd(ix2,jx0);
 394             dy20             = _mm_sub_pd(iy2,jy0);
 395             dz20             = _mm_sub_pd(iz2,jz0);
 396             dx30             = _mm_sub_pd(ix3,jx0);
 397             dy30             = _mm_sub_pd(iy3,jy0);
 398             dz30             = _mm_sub_pd(iz3,jz0);
 399
 400             /* Calculate squared distance and things based on it */
 401             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 402             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 403             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 404             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 405
 406             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 407             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 408             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 409             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 410
 411             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 412             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 413             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 414
 415             /* Load parameters for j particles */
 416             jq0              = _mm_load_sd(charge+jnrA+0);
 417             vdwjidx0A        = 2*vdwtype[jnrA+0];
 418
 419             fjx0             = _mm_setzero_pd();
 420             fjy0             = _mm_setzero_pd();
 421             fjz0             = _mm_setzero_pd();
 422
 423             /**************************
 424              * CALCULATE INTERACTIONS *
 425              **************************/
 426
 427             r00              = _mm_mul_pd(rsq00,rinv00);
 428
 429             /* Compute parameters for interactions between i and j atoms */
 430             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 431
 432             /* Calculate table index by multiplying r with table scale and truncate to integer */
 433             rt               = _mm_mul_pd(r00,vftabscale);
 434             vfitab           = _mm_cvttpd_epi32(rt);
 435 #ifdef __XOP__
 436             vfeps            = _mm_frcz_pd(rt);
 437 #else
 438             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 439 #endif
 440             twovfeps         = _mm_add_pd(vfeps,vfeps);
 441             vfitab           = _mm_slli_epi32(vfitab,3);
 442
 443             /* CUBIC SPLINE TABLE DISPERSION */
 444             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 445             F                = _mm_setzero_pd();
 446             GMX_MM_TRANSPOSE2_PD(Y,F);
 447             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 448             H                = _mm_setzero_pd();
 449             GMX_MM_TRANSPOSE2_PD(G,H);
 450             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 451             VV               = _mm_macc_pd(vfeps,Fp,Y);
 452             vvdw6            = _mm_mul_pd(c6_00,VV);
 453             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 454             fvdw6            = _mm_mul_pd(c6_00,FF);
 455
 456             /* CUBIC SPLINE TABLE REPULSION */
 457             vfitab           = _mm_add_epi32(vfitab,ifour);
 458             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 459             F                = _mm_setzero_pd();
 460             GMX_MM_TRANSPOSE2_PD(Y,F);
 461             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 462             H                = _mm_setzero_pd();
 463             GMX_MM_TRANSPOSE2_PD(G,H);
 464             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 465             VV               = _mm_macc_pd(vfeps,Fp,Y);
 466             vvdw12           = _mm_mul_pd(c12_00,VV);
 467             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 468             fvdw12           = _mm_mul_pd(c12_00,FF);
 469             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 470             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 471
 472             /* Update potential sum for this i atom from the interaction with this j atom. */
 473             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 474             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 475
 476             fscal            = fvdw;
 477
 478             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 479
 480             /* Update vectorial force */
 481             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 482             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 483             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 484
 485             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 486             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 487             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             /* Compute parameters for interactions between i and j atoms */
 494             qq10             = _mm_mul_pd(iq1,jq0);
 495
 496             /* COULOMB ELECTROSTATICS */
 497             velec            = _mm_mul_pd(qq10,rinv10);
 498             felec            = _mm_mul_pd(velec,rinvsq10);
 499
 500             /* Update potential sum for this i atom from the interaction with this j atom. */
 501             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 502             velecsum         = _mm_add_pd(velecsum,velec);
 503
 504             fscal            = felec;
 505
 506             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 507
 508             /* Update vectorial force */
 509             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 510             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 511             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 512
 513             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 514             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 515             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 516
 517             /**************************
 518              * CALCULATE INTERACTIONS *
 519              **************************/
 520
 521             /* Compute parameters for interactions between i and j atoms */
 522             qq20             = _mm_mul_pd(iq2,jq0);
 523
 524             /* COULOMB ELECTROSTATICS */
 525             velec            = _mm_mul_pd(qq20,rinv20);
 526             felec            = _mm_mul_pd(velec,rinvsq20);
 527
 528             /* Update potential sum for this i atom from the interaction with this j atom. */
 529             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 530             velecsum         = _mm_add_pd(velecsum,velec);
 531
 532             fscal            = felec;
 533
 534             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 535
 536             /* Update vectorial force */
 537             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 538             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 539             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 540
 541             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 542             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 543             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 544
 545             /**************************
 546              * CALCULATE INTERACTIONS *
 547              **************************/
 548
 549             /* Compute parameters for interactions between i and j atoms */
 550             qq30             = _mm_mul_pd(iq3,jq0);
 551
 552             /* COULOMB ELECTROSTATICS */
 553             velec            = _mm_mul_pd(qq30,rinv30);
 554             felec            = _mm_mul_pd(velec,rinvsq30);
 555
 556             /* Update potential sum for this i atom from the interaction with this j atom. */
 557             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 558             velecsum         = _mm_add_pd(velecsum,velec);
 559
 560             fscal            = felec;
 561
 562             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 563
 564             /* Update vectorial force */
 565             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 566             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 567             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 568
 569             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 570             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 571             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 572
 573             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 574
 575             /* Inner loop uses 155 flops */
 576         }
 577
 578         /* End of innermost loop */
 579
 580         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 581                                               f+i_coord_offset,fshift+i_shift_offset);
 582
 583         ggid                        = gid[iidx];
 584         /* Update potential energies */
 585         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 586         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 587
 588         /* Increment number of inner iterations */
 589         inneriter                  += j_index_end - j_index_start;
 590
 591         /* Outer loop uses 26 flops */
 592     }
 593
 594     /* Increment number of outer iterations */
 595     outeriter        += nri;
 596
 597     /* Update outer/inner flops */
 598
 599     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*155);
 600 }
 601 /*
 602  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_avx_128_fma_double
 603  * Electrostatics interaction: Coulomb
 604  * VdW interaction:            CubicSplineTable
 605  * Geometry:                   Water4-Particle
 606  * Calculate force/pot:        Force
 607  */
 608 void
 609 nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_avx_128_fma_double
 610                     (t_nblist                    * gmx_restrict       nlist,
 611                      rvec                        * gmx_restrict          xx,
 612                      rvec                        * gmx_restrict          ff,
 613                      t_forcerec                  * gmx_restrict          fr,
 614                      t_mdatoms                   * gmx_restrict     mdatoms,
 615                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 616                      t_nrnb                      * gmx_restrict        nrnb)
 617 {
 618     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 619      * just 0 for non-waters.
 620      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 621      * jnr indices corresponding to data put in the four positions in the SIMD register.
 622      */
 623     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 624     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 625     int              jnrA,jnrB;
 626     int              j_coord_offsetA,j_coord_offsetB;
 627     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 628     real             rcutoff_scalar;
 629     real             *shiftvec,*fshift,*x,*f;
 630     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 631     int              vdwioffset0;
 632     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 633     int              vdwioffset1;
 634     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 635     int              vdwioffset2;
 636     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 637     int              vdwioffset3;
 638     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 639     int              vdwjidx0A,vdwjidx0B;
 640     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 641     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 642     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 643     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 644     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 645     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 646     real             *charge;
 647     int              nvdwtype;
 648     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 649     int              *vdwtype;
 650     real             *vdwparam;
 651     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 652     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 653     __m128i          vfitab;
 654     __m128i          ifour       = _mm_set1_epi32(4);
 655     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 656     real             *vftab;
 657     __m128d          dummy_mask,cutoff_mask;
 658     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 659     __m128d          one     = _mm_set1_pd(1.0);
 660     __m128d          two     = _mm_set1_pd(2.0);
 661     x                = xx[0];
 662     f                = ff[0];
 663
 664     nri              = nlist->nri;
 665     iinr             = nlist->iinr;
 666     jindex           = nlist->jindex;
 667     jjnr             = nlist->jjnr;
 668     shiftidx         = nlist->shift;
 669     gid              = nlist->gid;
 670     shiftvec         = fr->shift_vec[0];
 671     fshift           = fr->fshift[0];
 672     facel            = _mm_set1_pd(fr->epsfac);
 673     charge           = mdatoms->chargeA;
 674     nvdwtype         = fr->ntype;
 675     vdwparam         = fr->nbfp;
 676     vdwtype          = mdatoms->typeA;
 677
 678     vftab            = kernel_data->table_vdw->data;
 679     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 680
 681     /* Setup water-specific parameters */
 682     inr              = nlist->iinr[0];
 683     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 684     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 685     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 686     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 687
 688     /* Avoid stupid compiler warnings */
 689     jnrA = jnrB = 0;
 690     j_coord_offsetA = 0;
 691     j_coord_offsetB = 0;
 692
 693     outeriter        = 0;
 694     inneriter        = 0;
 695
 696     /* Start outer loop over neighborlists */
 697     for(iidx=0; iidx<nri; iidx++)
 698     {
 699         /* Load shift vector for this list */
 700         i_shift_offset   = DIM*shiftidx[iidx];
 701
 702         /* Load limits for loop over neighbors */
 703         j_index_start    = jindex[iidx];
 704         j_index_end      = jindex[iidx+1];
 705
 706         /* Get outer coordinate index */
 707         inr              = iinr[iidx];
 708         i_coord_offset   = DIM*inr;
 709
 710         /* Load i particle coords and add shift vector */
 711         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 712                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 713
 714         fix0             = _mm_setzero_pd();
 715         fiy0             = _mm_setzero_pd();
 716         fiz0             = _mm_setzero_pd();
 717         fix1             = _mm_setzero_pd();
 718         fiy1             = _mm_setzero_pd();
 719         fiz1             = _mm_setzero_pd();
 720         fix2             = _mm_setzero_pd();
 721         fiy2             = _mm_setzero_pd();
 722         fiz2             = _mm_setzero_pd();
 723         fix3             = _mm_setzero_pd();
 724         fiy3             = _mm_setzero_pd();
 725         fiz3             = _mm_setzero_pd();
 726
 727         /* Start inner kernel loop */
 728         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 729         {
 730
 731             /* Get j neighbor index, and coordinate index */
 732             jnrA             = jjnr[jidx];
 733             jnrB             = jjnr[jidx+1];
 734             j_coord_offsetA  = DIM*jnrA;
 735             j_coord_offsetB  = DIM*jnrB;
 736
 737             /* load j atom coordinates */
 738             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 739                                               &jx0,&jy0,&jz0);
 740
 741             /* Calculate displacement vector */
 742             dx00             = _mm_sub_pd(ix0,jx0);
 743             dy00             = _mm_sub_pd(iy0,jy0);
 744             dz00             = _mm_sub_pd(iz0,jz0);
 745             dx10             = _mm_sub_pd(ix1,jx0);
 746             dy10             = _mm_sub_pd(iy1,jy0);
 747             dz10             = _mm_sub_pd(iz1,jz0);
 748             dx20             = _mm_sub_pd(ix2,jx0);
 749             dy20             = _mm_sub_pd(iy2,jy0);
 750             dz20             = _mm_sub_pd(iz2,jz0);
 751             dx30             = _mm_sub_pd(ix3,jx0);
 752             dy30             = _mm_sub_pd(iy3,jy0);
 753             dz30             = _mm_sub_pd(iz3,jz0);
 754
 755             /* Calculate squared distance and things based on it */
 756             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 757             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 758             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 759             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 760
 761             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 762             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 763             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 764             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 765
 766             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 767             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 768             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 769
 770             /* Load parameters for j particles */
 771             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 772             vdwjidx0A        = 2*vdwtype[jnrA+0];
 773             vdwjidx0B        = 2*vdwtype[jnrB+0];
 774
 775             fjx0             = _mm_setzero_pd();
 776             fjy0             = _mm_setzero_pd();
 777             fjz0             = _mm_setzero_pd();
 778
 779             /**************************
 780              * CALCULATE INTERACTIONS *
 781              **************************/
 782
 783             r00              = _mm_mul_pd(rsq00,rinv00);
 784
 785             /* Compute parameters for interactions between i and j atoms */
 786             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 787                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 788
 789             /* Calculate table index by multiplying r with table scale and truncate to integer */
 790             rt               = _mm_mul_pd(r00,vftabscale);
 791             vfitab           = _mm_cvttpd_epi32(rt);
 792 #ifdef __XOP__
 793             vfeps            = _mm_frcz_pd(rt);
 794 #else
 795             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 796 #endif
 797             twovfeps         = _mm_add_pd(vfeps,vfeps);
 798             vfitab           = _mm_slli_epi32(vfitab,3);
 799
 800             /* CUBIC SPLINE TABLE DISPERSION */
 801             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 802             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 803             GMX_MM_TRANSPOSE2_PD(Y,F);
 804             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 805             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 806             GMX_MM_TRANSPOSE2_PD(G,H);
 807             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 808             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 809             fvdw6            = _mm_mul_pd(c6_00,FF);
 810
 811             /* CUBIC SPLINE TABLE REPULSION */
 812             vfitab           = _mm_add_epi32(vfitab,ifour);
 813             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 814             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 815             GMX_MM_TRANSPOSE2_PD(Y,F);
 816             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 817             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 818             GMX_MM_TRANSPOSE2_PD(G,H);
 819             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 820             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 821             fvdw12           = _mm_mul_pd(c12_00,FF);
 822             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 823
 824             fscal            = fvdw;
 825
 826             /* Update vectorial force */
 827             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 828             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 829             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 830
 831             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 832             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 833             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 834
 835             /**************************
 836              * CALCULATE INTERACTIONS *
 837              **************************/
 838
 839             /* Compute parameters for interactions between i and j atoms */
 840             qq10             = _mm_mul_pd(iq1,jq0);
 841
 842             /* COULOMB ELECTROSTATICS */
 843             velec            = _mm_mul_pd(qq10,rinv10);
 844             felec            = _mm_mul_pd(velec,rinvsq10);
 845
 846             fscal            = felec;
 847
 848             /* Update vectorial force */
 849             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 850             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 851             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 852
 853             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 854             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 855             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 856
 857             /**************************
 858              * CALCULATE INTERACTIONS *
 859              **************************/
 860
 861             /* Compute parameters for interactions between i and j atoms */
 862             qq20             = _mm_mul_pd(iq2,jq0);
 863
 864             /* COULOMB ELECTROSTATICS */
 865             velec            = _mm_mul_pd(qq20,rinv20);
 866             felec            = _mm_mul_pd(velec,rinvsq20);
 867
 868             fscal            = felec;
 869
 870             /* Update vectorial force */
 871             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 872             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 873             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 874
 875             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 876             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 877             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 878
 879             /**************************
 880              * CALCULATE INTERACTIONS *
 881              **************************/
 882
 883             /* Compute parameters for interactions between i and j atoms */
 884             qq30             = _mm_mul_pd(iq3,jq0);
 885
 886             /* COULOMB ELECTROSTATICS */
 887             velec            = _mm_mul_pd(qq30,rinv30);
 888             felec            = _mm_mul_pd(velec,rinvsq30);
 889
 890             fscal            = felec;
 891
 892             /* Update vectorial force */
 893             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 894             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 895             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 896
 897             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 898             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 899             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 900
 901             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 902
 903             /* Inner loop uses 144 flops */
 904         }
 905
 906         if(jidx<j_index_end)
 907         {
 908
 909             jnrA             = jjnr[jidx];
 910             j_coord_offsetA  = DIM*jnrA;
 911
 912             /* load j atom coordinates */
 913             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 914                                               &jx0,&jy0,&jz0);
 915
 916             /* Calculate displacement vector */
 917             dx00             = _mm_sub_pd(ix0,jx0);
 918             dy00             = _mm_sub_pd(iy0,jy0);
 919             dz00             = _mm_sub_pd(iz0,jz0);
 920             dx10             = _mm_sub_pd(ix1,jx0);
 921             dy10             = _mm_sub_pd(iy1,jy0);
 922             dz10             = _mm_sub_pd(iz1,jz0);
 923             dx20             = _mm_sub_pd(ix2,jx0);
 924             dy20             = _mm_sub_pd(iy2,jy0);
 925             dz20             = _mm_sub_pd(iz2,jz0);
 926             dx30             = _mm_sub_pd(ix3,jx0);
 927             dy30             = _mm_sub_pd(iy3,jy0);
 928             dz30             = _mm_sub_pd(iz3,jz0);
 929
 930             /* Calculate squared distance and things based on it */
 931             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 932             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 933             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 934             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 935
 936             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 937             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 938             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 939             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 940
 941             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 942             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 943             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 944
 945             /* Load parameters for j particles */
 946             jq0              = _mm_load_sd(charge+jnrA+0);
 947             vdwjidx0A        = 2*vdwtype[jnrA+0];
 948
 949             fjx0             = _mm_setzero_pd();
 950             fjy0             = _mm_setzero_pd();
 951             fjz0             = _mm_setzero_pd();
 952
 953             /**************************
 954              * CALCULATE INTERACTIONS *
 955              **************************/
 956
 957             r00              = _mm_mul_pd(rsq00,rinv00);
 958
 959             /* Compute parameters for interactions between i and j atoms */
 960             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 961
 962             /* Calculate table index by multiplying r with table scale and truncate to integer */
 963             rt               = _mm_mul_pd(r00,vftabscale);
 964             vfitab           = _mm_cvttpd_epi32(rt);
 965 #ifdef __XOP__
 966             vfeps            = _mm_frcz_pd(rt);
 967 #else
 968             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 969 #endif
 970             twovfeps         = _mm_add_pd(vfeps,vfeps);
 971             vfitab           = _mm_slli_epi32(vfitab,3);
 972
 973             /* CUBIC SPLINE TABLE DISPERSION */
 974             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 975             F                = _mm_setzero_pd();
 976             GMX_MM_TRANSPOSE2_PD(Y,F);
 977             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 978             H                = _mm_setzero_pd();
 979             GMX_MM_TRANSPOSE2_PD(G,H);
 980             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 981             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 982             fvdw6            = _mm_mul_pd(c6_00,FF);
 983
 984             /* CUBIC SPLINE TABLE REPULSION */
 985             vfitab           = _mm_add_epi32(vfitab,ifour);
 986             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 987             F                = _mm_setzero_pd();
 988             GMX_MM_TRANSPOSE2_PD(Y,F);
 989             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 990             H                = _mm_setzero_pd();
 991             GMX_MM_TRANSPOSE2_PD(G,H);
 992             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 993             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 994             fvdw12           = _mm_mul_pd(c12_00,FF);
 995             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 996
 997             fscal            = fvdw;
 998
 999             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1000
1001             /* Update vectorial force */
1002             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1003             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1004             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1005
1006             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1007             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1008             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1009
1010             /**************************
1011              * CALCULATE INTERACTIONS *
1012              **************************/
1013
1014             /* Compute parameters for interactions between i and j atoms */
1015             qq10             = _mm_mul_pd(iq1,jq0);
1016
1017             /* COULOMB ELECTROSTATICS */
1018             velec            = _mm_mul_pd(qq10,rinv10);
1019             felec            = _mm_mul_pd(velec,rinvsq10);
1020
1021             fscal            = felec;
1022
1023             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1024
1025             /* Update vectorial force */
1026             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1027             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1028             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1029
1030             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1031             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1032             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1033
1034             /**************************
1035              * CALCULATE INTERACTIONS *
1036              **************************/
1037
1038             /* Compute parameters for interactions between i and j atoms */
1039             qq20             = _mm_mul_pd(iq2,jq0);
1040
1041             /* COULOMB ELECTROSTATICS */
1042             velec            = _mm_mul_pd(qq20,rinv20);
1043             felec            = _mm_mul_pd(velec,rinvsq20);
1044
1045             fscal            = felec;
1046
1047             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1048
1049             /* Update vectorial force */
1050             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1051             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1052             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1053
1054             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1055             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1056             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1057
1058             /**************************
1059              * CALCULATE INTERACTIONS *
1060              **************************/
1061
1062             /* Compute parameters for interactions between i and j atoms */
1063             qq30             = _mm_mul_pd(iq3,jq0);
1064
1065             /* COULOMB ELECTROSTATICS */
1066             velec            = _mm_mul_pd(qq30,rinv30);
1067             felec            = _mm_mul_pd(velec,rinvsq30);
1068
1069             fscal            = felec;
1070
1071             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1072
1073             /* Update vectorial force */
1074             fix3             = _mm_macc_pd(dx30,fscal,fix3);
1075             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
1076             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
1077
1078             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
1079             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
1080             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
1081
1082             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1083
1084             /* Inner loop uses 144 flops */
1085         }
1086
1087         /* End of innermost loop */
1088
1089         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1090                                               f+i_coord_offset,fshift+i_shift_offset);
1091
1092         /* Increment number of inner iterations */
1093         inneriter                  += j_index_end - j_index_start;
1094
1095         /* Outer loop uses 24 flops */
1096     }
1097
1098     /* Increment number of outer iterations */
1099     outeriter        += nri;
1100
1101     /* Update outer/inner flops */
1102
1103     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*144);
1104 }