src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sse4_1_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 sse4_1_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_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_sse4_1_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_sse4_1_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;
 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             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 242             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 243
 244             /* CUBIC SPLINE TABLE DISPERSION */
 245             vfitab           = _mm_add_epi32(vfitab,ifour);
 246             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 247             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 248             GMX_MM_TRANSPOSE2_PD(Y,F);
 249             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 250             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 251             GMX_MM_TRANSPOSE2_PD(G,H);
 252             Heps             = _mm_mul_pd(vfeps,H);
 253             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 254             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 255             vvdw6            = _mm_mul_pd(c6_00,VV);
 256             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 257             fvdw6            = _mm_mul_pd(c6_00,FF);
 258
 259             /* CUBIC SPLINE TABLE REPULSION */
 260             vfitab           = _mm_add_epi32(vfitab,ifour);
 261             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 262             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 263             GMX_MM_TRANSPOSE2_PD(Y,F);
 264             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 265             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 266             GMX_MM_TRANSPOSE2_PD(G,H);
 267             Heps             = _mm_mul_pd(vfeps,H);
 268             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 269             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 270             vvdw12           = _mm_mul_pd(c12_00,VV);
 271             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 272             fvdw12           = _mm_mul_pd(c12_00,FF);
 273             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 274             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 275
 276             /* Update potential sum for this i atom from the interaction with this j atom. */
 277             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 278
 279             fscal            = fvdw;
 280
 281             /* Calculate temporary vectorial force */
 282             tx               = _mm_mul_pd(fscal,dx00);
 283             ty               = _mm_mul_pd(fscal,dy00);
 284             tz               = _mm_mul_pd(fscal,dz00);
 285
 286             /* Update vectorial force */
 287             fix0             = _mm_add_pd(fix0,tx);
 288             fiy0             = _mm_add_pd(fiy0,ty);
 289             fiz0             = _mm_add_pd(fiz0,tz);
 290
 291             fjx0             = _mm_add_pd(fjx0,tx);
 292             fjy0             = _mm_add_pd(fjy0,ty);
 293             fjz0             = _mm_add_pd(fjz0,tz);
 294
 295             /**************************
 296              * CALCULATE INTERACTIONS *
 297              **************************/
 298
 299             r10              = _mm_mul_pd(rsq10,rinv10);
 300
 301             /* Compute parameters for interactions between i and j atoms */
 302             qq10             = _mm_mul_pd(iq1,jq0);
 303
 304             /* Calculate table index by multiplying r with table scale and truncate to integer */
 305             rt               = _mm_mul_pd(r10,vftabscale);
 306             vfitab           = _mm_cvttpd_epi32(rt);
 307             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 308             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 309
 310             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 311             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 312             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 313             GMX_MM_TRANSPOSE2_PD(Y,F);
 314             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 315             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 316             GMX_MM_TRANSPOSE2_PD(G,H);
 317             Heps             = _mm_mul_pd(vfeps,H);
 318             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 319             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 320             velec            = _mm_mul_pd(qq10,VV);
 321             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 322             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 323
 324             /* Update potential sum for this i atom from the interaction with this j atom. */
 325             velecsum         = _mm_add_pd(velecsum,velec);
 326
 327             fscal            = felec;
 328
 329             /* Calculate temporary vectorial force */
 330             tx               = _mm_mul_pd(fscal,dx10);
 331             ty               = _mm_mul_pd(fscal,dy10);
 332             tz               = _mm_mul_pd(fscal,dz10);
 333
 334             /* Update vectorial force */
 335             fix1             = _mm_add_pd(fix1,tx);
 336             fiy1             = _mm_add_pd(fiy1,ty);
 337             fiz1             = _mm_add_pd(fiz1,tz);
 338
 339             fjx0             = _mm_add_pd(fjx0,tx);
 340             fjy0             = _mm_add_pd(fjy0,ty);
 341             fjz0             = _mm_add_pd(fjz0,tz);
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             r20              = _mm_mul_pd(rsq20,rinv20);
 348
 349             /* Compute parameters for interactions between i and j atoms */
 350             qq20             = _mm_mul_pd(iq2,jq0);
 351
 352             /* Calculate table index by multiplying r with table scale and truncate to integer */
 353             rt               = _mm_mul_pd(r20,vftabscale);
 354             vfitab           = _mm_cvttpd_epi32(rt);
 355             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 356             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 357
 358             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 359             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 360             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 361             GMX_MM_TRANSPOSE2_PD(Y,F);
 362             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 363             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 364             GMX_MM_TRANSPOSE2_PD(G,H);
 365             Heps             = _mm_mul_pd(vfeps,H);
 366             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 367             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 368             velec            = _mm_mul_pd(qq20,VV);
 369             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 370             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 371
 372             /* Update potential sum for this i atom from the interaction with this j atom. */
 373             velecsum         = _mm_add_pd(velecsum,velec);
 374
 375             fscal            = felec;
 376
 377             /* Calculate temporary vectorial force */
 378             tx               = _mm_mul_pd(fscal,dx20);
 379             ty               = _mm_mul_pd(fscal,dy20);
 380             tz               = _mm_mul_pd(fscal,dz20);
 381
 382             /* Update vectorial force */
 383             fix2             = _mm_add_pd(fix2,tx);
 384             fiy2             = _mm_add_pd(fiy2,ty);
 385             fiz2             = _mm_add_pd(fiz2,tz);
 386
 387             fjx0             = _mm_add_pd(fjx0,tx);
 388             fjy0             = _mm_add_pd(fjy0,ty);
 389             fjz0             = _mm_add_pd(fjz0,tz);
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             r30              = _mm_mul_pd(rsq30,rinv30);
 396
 397             /* Compute parameters for interactions between i and j atoms */
 398             qq30             = _mm_mul_pd(iq3,jq0);
 399
 400             /* Calculate table index by multiplying r with table scale and truncate to integer */
 401             rt               = _mm_mul_pd(r30,vftabscale);
 402             vfitab           = _mm_cvttpd_epi32(rt);
 403             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 404             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 405
 406             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 407             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 408             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 409             GMX_MM_TRANSPOSE2_PD(Y,F);
 410             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 411             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 412             GMX_MM_TRANSPOSE2_PD(G,H);
 413             Heps             = _mm_mul_pd(vfeps,H);
 414             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 415             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 416             velec            = _mm_mul_pd(qq30,VV);
 417             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 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             /* Calculate temporary vectorial force */
 426             tx               = _mm_mul_pd(fscal,dx30);
 427             ty               = _mm_mul_pd(fscal,dy30);
 428             tz               = _mm_mul_pd(fscal,dz30);
 429
 430             /* Update vectorial force */
 431             fix3             = _mm_add_pd(fix3,tx);
 432             fiy3             = _mm_add_pd(fiy3,ty);
 433             fiz3             = _mm_add_pd(fiz3,tz);
 434
 435             fjx0             = _mm_add_pd(fjx0,tx);
 436             fjy0             = _mm_add_pd(fjy0,ty);
 437             fjz0             = _mm_add_pd(fjz0,tz);
 438
 439             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 440
 441             /* Inner loop uses 188 flops */
 442         }
 443
 444         if(jidx<j_index_end)
 445         {
 446
 447             jnrA             = jjnr[jidx];
 448             j_coord_offsetA  = DIM*jnrA;
 449
 450             /* load j atom coordinates */
 451             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 452                                               &jx0,&jy0,&jz0);
 453
 454             /* Calculate displacement vector */
 455             dx00             = _mm_sub_pd(ix0,jx0);
 456             dy00             = _mm_sub_pd(iy0,jy0);
 457             dz00             = _mm_sub_pd(iz0,jz0);
 458             dx10             = _mm_sub_pd(ix1,jx0);
 459             dy10             = _mm_sub_pd(iy1,jy0);
 460             dz10             = _mm_sub_pd(iz1,jz0);
 461             dx20             = _mm_sub_pd(ix2,jx0);
 462             dy20             = _mm_sub_pd(iy2,jy0);
 463             dz20             = _mm_sub_pd(iz2,jz0);
 464             dx30             = _mm_sub_pd(ix3,jx0);
 465             dy30             = _mm_sub_pd(iy3,jy0);
 466             dz30             = _mm_sub_pd(iz3,jz0);
 467
 468             /* Calculate squared distance and things based on it */
 469             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 470             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 471             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 472             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 473
 474             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 475             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 476             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 477             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 478
 479             /* Load parameters for j particles */
 480             jq0              = _mm_load_sd(charge+jnrA+0);
 481             vdwjidx0A        = 2*vdwtype[jnrA+0];
 482
 483             fjx0             = _mm_setzero_pd();
 484             fjy0             = _mm_setzero_pd();
 485             fjz0             = _mm_setzero_pd();
 486
 487             /**************************
 488              * CALCULATE INTERACTIONS *
 489              **************************/
 490
 491             r00              = _mm_mul_pd(rsq00,rinv00);
 492
 493             /* Compute parameters for interactions between i and j atoms */
 494             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 495
 496             /* Calculate table index by multiplying r with table scale and truncate to integer */
 497             rt               = _mm_mul_pd(r00,vftabscale);
 498             vfitab           = _mm_cvttpd_epi32(rt);
 499             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 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 + gmx_mm_extract_epi32(vfitab,0) );
 505             F                = _mm_setzero_pd();
 506             GMX_MM_TRANSPOSE2_PD(Y,F);
 507             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 508             H                = _mm_setzero_pd();
 509             GMX_MM_TRANSPOSE2_PD(G,H);
 510             Heps             = _mm_mul_pd(vfeps,H);
 511             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 512             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 513             vvdw6            = _mm_mul_pd(c6_00,VV);
 514             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 515             fvdw6            = _mm_mul_pd(c6_00,FF);
 516
 517             /* CUBIC SPLINE TABLE REPULSION */
 518             vfitab           = _mm_add_epi32(vfitab,ifour);
 519             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 520             F                = _mm_setzero_pd();
 521             GMX_MM_TRANSPOSE2_PD(Y,F);
 522             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 523             H                = _mm_setzero_pd();
 524             GMX_MM_TRANSPOSE2_PD(G,H);
 525             Heps             = _mm_mul_pd(vfeps,H);
 526             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 527             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 528             vvdw12           = _mm_mul_pd(c12_00,VV);
 529             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 530             fvdw12           = _mm_mul_pd(c12_00,FF);
 531             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 532             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 533
 534             /* Update potential sum for this i atom from the interaction with this j atom. */
 535             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 536             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 537
 538             fscal            = fvdw;
 539
 540             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 541
 542             /* Calculate temporary vectorial force */
 543             tx               = _mm_mul_pd(fscal,dx00);
 544             ty               = _mm_mul_pd(fscal,dy00);
 545             tz               = _mm_mul_pd(fscal,dz00);
 546
 547             /* Update vectorial force */
 548             fix0             = _mm_add_pd(fix0,tx);
 549             fiy0             = _mm_add_pd(fiy0,ty);
 550             fiz0             = _mm_add_pd(fiz0,tz);
 551
 552             fjx0             = _mm_add_pd(fjx0,tx);
 553             fjy0             = _mm_add_pd(fjy0,ty);
 554             fjz0             = _mm_add_pd(fjz0,tz);
 555
 556             /**************************
 557              * CALCULATE INTERACTIONS *
 558              **************************/
 559
 560             r10              = _mm_mul_pd(rsq10,rinv10);
 561
 562             /* Compute parameters for interactions between i and j atoms */
 563             qq10             = _mm_mul_pd(iq1,jq0);
 564
 565             /* Calculate table index by multiplying r with table scale and truncate to integer */
 566             rt               = _mm_mul_pd(r10,vftabscale);
 567             vfitab           = _mm_cvttpd_epi32(rt);
 568             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 569             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 570
 571             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 572             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 573             F                = _mm_setzero_pd();
 574             GMX_MM_TRANSPOSE2_PD(Y,F);
 575             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 576             H                = _mm_setzero_pd();
 577             GMX_MM_TRANSPOSE2_PD(G,H);
 578             Heps             = _mm_mul_pd(vfeps,H);
 579             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 580             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 581             velec            = _mm_mul_pd(qq10,VV);
 582             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 583             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 584
 585             /* Update potential sum for this i atom from the interaction with this j atom. */
 586             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 587             velecsum         = _mm_add_pd(velecsum,velec);
 588
 589             fscal            = felec;
 590
 591             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 592
 593             /* Calculate temporary vectorial force */
 594             tx               = _mm_mul_pd(fscal,dx10);
 595             ty               = _mm_mul_pd(fscal,dy10);
 596             tz               = _mm_mul_pd(fscal,dz10);
 597
 598             /* Update vectorial force */
 599             fix1             = _mm_add_pd(fix1,tx);
 600             fiy1             = _mm_add_pd(fiy1,ty);
 601             fiz1             = _mm_add_pd(fiz1,tz);
 602
 603             fjx0             = _mm_add_pd(fjx0,tx);
 604             fjy0             = _mm_add_pd(fjy0,ty);
 605             fjz0             = _mm_add_pd(fjz0,tz);
 606
 607             /**************************
 608              * CALCULATE INTERACTIONS *
 609              **************************/
 610
 611             r20              = _mm_mul_pd(rsq20,rinv20);
 612
 613             /* Compute parameters for interactions between i and j atoms */
 614             qq20             = _mm_mul_pd(iq2,jq0);
 615
 616             /* Calculate table index by multiplying r with table scale and truncate to integer */
 617             rt               = _mm_mul_pd(r20,vftabscale);
 618             vfitab           = _mm_cvttpd_epi32(rt);
 619             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 620             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 621
 622             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 623             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 624             F                = _mm_setzero_pd();
 625             GMX_MM_TRANSPOSE2_PD(Y,F);
 626             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 627             H                = _mm_setzero_pd();
 628             GMX_MM_TRANSPOSE2_PD(G,H);
 629             Heps             = _mm_mul_pd(vfeps,H);
 630             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 631             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 632             velec            = _mm_mul_pd(qq20,VV);
 633             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 634             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 635
 636             /* Update potential sum for this i atom from the interaction with this j atom. */
 637             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 638             velecsum         = _mm_add_pd(velecsum,velec);
 639
 640             fscal            = felec;
 641
 642             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 643
 644             /* Calculate temporary vectorial force */
 645             tx               = _mm_mul_pd(fscal,dx20);
 646             ty               = _mm_mul_pd(fscal,dy20);
 647             tz               = _mm_mul_pd(fscal,dz20);
 648
 649             /* Update vectorial force */
 650             fix2             = _mm_add_pd(fix2,tx);
 651             fiy2             = _mm_add_pd(fiy2,ty);
 652             fiz2             = _mm_add_pd(fiz2,tz);
 653
 654             fjx0             = _mm_add_pd(fjx0,tx);
 655             fjy0             = _mm_add_pd(fjy0,ty);
 656             fjz0             = _mm_add_pd(fjz0,tz);
 657
 658             /**************************
 659              * CALCULATE INTERACTIONS *
 660              **************************/
 661
 662             r30              = _mm_mul_pd(rsq30,rinv30);
 663
 664             /* Compute parameters for interactions between i and j atoms */
 665             qq30             = _mm_mul_pd(iq3,jq0);
 666
 667             /* Calculate table index by multiplying r with table scale and truncate to integer */
 668             rt               = _mm_mul_pd(r30,vftabscale);
 669             vfitab           = _mm_cvttpd_epi32(rt);
 670             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 671             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 672
 673             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 674             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 675             F                = _mm_setzero_pd();
 676             GMX_MM_TRANSPOSE2_PD(Y,F);
 677             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 678             H                = _mm_setzero_pd();
 679             GMX_MM_TRANSPOSE2_PD(G,H);
 680             Heps             = _mm_mul_pd(vfeps,H);
 681             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 682             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 683             velec            = _mm_mul_pd(qq30,VV);
 684             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 685             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
 686
 687             /* Update potential sum for this i atom from the interaction with this j atom. */
 688             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 689             velecsum         = _mm_add_pd(velecsum,velec);
 690
 691             fscal            = felec;
 692
 693             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 694
 695             /* Calculate temporary vectorial force */
 696             tx               = _mm_mul_pd(fscal,dx30);
 697             ty               = _mm_mul_pd(fscal,dy30);
 698             tz               = _mm_mul_pd(fscal,dz30);
 699
 700             /* Update vectorial force */
 701             fix3             = _mm_add_pd(fix3,tx);
 702             fiy3             = _mm_add_pd(fiy3,ty);
 703             fiz3             = _mm_add_pd(fiz3,tz);
 704
 705             fjx0             = _mm_add_pd(fjx0,tx);
 706             fjy0             = _mm_add_pd(fjy0,ty);
 707             fjz0             = _mm_add_pd(fjz0,tz);
 708
 709             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 710
 711             /* Inner loop uses 188 flops */
 712         }
 713
 714         /* End of innermost loop */
 715
 716         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 717                                               f+i_coord_offset,fshift+i_shift_offset);
 718
 719         ggid                        = gid[iidx];
 720         /* Update potential energies */
 721         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 722         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 723
 724         /* Increment number of inner iterations */
 725         inneriter                  += j_index_end - j_index_start;
 726
 727         /* Outer loop uses 26 flops */
 728     }
 729
 730     /* Increment number of outer iterations */
 731     outeriter        += nri;
 732
 733     /* Update outer/inner flops */
 734
 735     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*188);
 736 }
 737 /*
 738  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse4_1_double
 739  * Electrostatics interaction: CubicSplineTable
 740  * VdW interaction:            CubicSplineTable
 741  * Geometry:                   Water4-Particle
 742  * Calculate force/pot:        Force
 743  */
 744 void
 745 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse4_1_double
 746                     (t_nblist                    * gmx_restrict       nlist,
 747                      rvec                        * gmx_restrict          xx,
 748                      rvec                        * gmx_restrict          ff,
 749                      t_forcerec                  * gmx_restrict          fr,
 750                      t_mdatoms                   * gmx_restrict     mdatoms,
 751                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 752                      t_nrnb                      * gmx_restrict        nrnb)
 753 {
 754     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 755      * just 0 for non-waters.
 756      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 757      * jnr indices corresponding to data put in the four positions in the SIMD register.
 758      */
 759     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 760     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 761     int              jnrA,jnrB;
 762     int              j_coord_offsetA,j_coord_offsetB;
 763     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 764     real             rcutoff_scalar;
 765     real             *shiftvec,*fshift,*x,*f;
 766     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 767     int              vdwioffset0;
 768     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 769     int              vdwioffset1;
 770     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 771     int              vdwioffset2;
 772     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 773     int              vdwioffset3;
 774     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 775     int              vdwjidx0A,vdwjidx0B;
 776     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 777     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 778     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 779     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 780     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 781     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 782     real             *charge;
 783     int              nvdwtype;
 784     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 785     int              *vdwtype;
 786     real             *vdwparam;
 787     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 788     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 789     __m128i          vfitab;
 790     __m128i          ifour       = _mm_set1_epi32(4);
 791     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 792     real             *vftab;
 793     __m128d          dummy_mask,cutoff_mask;
 794     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 795     __m128d          one     = _mm_set1_pd(1.0);
 796     __m128d          two     = _mm_set1_pd(2.0);
 797     x                = xx[0];
 798     f                = ff[0];
 799
 800     nri              = nlist->nri;
 801     iinr             = nlist->iinr;
 802     jindex           = nlist->jindex;
 803     jjnr             = nlist->jjnr;
 804     shiftidx         = nlist->shift;
 805     gid              = nlist->gid;
 806     shiftvec         = fr->shift_vec[0];
 807     fshift           = fr->fshift[0];
 808     facel            = _mm_set1_pd(fr->epsfac);
 809     charge           = mdatoms->chargeA;
 810     nvdwtype         = fr->ntype;
 811     vdwparam         = fr->nbfp;
 812     vdwtype          = mdatoms->typeA;
 813
 814     vftab            = kernel_data->table_elec_vdw->data;
 815     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
 816
 817     /* Setup water-specific parameters */
 818     inr              = nlist->iinr[0];
 819     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 820     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 821     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 822     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 823
 824     /* Avoid stupid compiler warnings */
 825     jnrA = jnrB = 0;
 826     j_coord_offsetA = 0;
 827     j_coord_offsetB = 0;
 828
 829     outeriter        = 0;
 830     inneriter        = 0;
 831
 832     /* Start outer loop over neighborlists */
 833     for(iidx=0; iidx<nri; iidx++)
 834     {
 835         /* Load shift vector for this list */
 836         i_shift_offset   = DIM*shiftidx[iidx];
 837
 838         /* Load limits for loop over neighbors */
 839         j_index_start    = jindex[iidx];
 840         j_index_end      = jindex[iidx+1];
 841
 842         /* Get outer coordinate index */
 843         inr              = iinr[iidx];
 844         i_coord_offset   = DIM*inr;
 845
 846         /* Load i particle coords and add shift vector */
 847         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 848                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 849
 850         fix0             = _mm_setzero_pd();
 851         fiy0             = _mm_setzero_pd();
 852         fiz0             = _mm_setzero_pd();
 853         fix1             = _mm_setzero_pd();
 854         fiy1             = _mm_setzero_pd();
 855         fiz1             = _mm_setzero_pd();
 856         fix2             = _mm_setzero_pd();
 857         fiy2             = _mm_setzero_pd();
 858         fiz2             = _mm_setzero_pd();
 859         fix3             = _mm_setzero_pd();
 860         fiy3             = _mm_setzero_pd();
 861         fiz3             = _mm_setzero_pd();
 862
 863         /* Start inner kernel loop */
 864         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 865         {
 866
 867             /* Get j neighbor index, and coordinate index */
 868             jnrA             = jjnr[jidx];
 869             jnrB             = jjnr[jidx+1];
 870             j_coord_offsetA  = DIM*jnrA;
 871             j_coord_offsetB  = DIM*jnrB;
 872
 873             /* load j atom coordinates */
 874             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 875                                               &jx0,&jy0,&jz0);
 876
 877             /* Calculate displacement vector */
 878             dx00             = _mm_sub_pd(ix0,jx0);
 879             dy00             = _mm_sub_pd(iy0,jy0);
 880             dz00             = _mm_sub_pd(iz0,jz0);
 881             dx10             = _mm_sub_pd(ix1,jx0);
 882             dy10             = _mm_sub_pd(iy1,jy0);
 883             dz10             = _mm_sub_pd(iz1,jz0);
 884             dx20             = _mm_sub_pd(ix2,jx0);
 885             dy20             = _mm_sub_pd(iy2,jy0);
 886             dz20             = _mm_sub_pd(iz2,jz0);
 887             dx30             = _mm_sub_pd(ix3,jx0);
 888             dy30             = _mm_sub_pd(iy3,jy0);
 889             dz30             = _mm_sub_pd(iz3,jz0);
 890
 891             /* Calculate squared distance and things based on it */
 892             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 893             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 894             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 895             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 896
 897             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 898             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 899             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 900             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 901
 902             /* Load parameters for j particles */
 903             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 904             vdwjidx0A        = 2*vdwtype[jnrA+0];
 905             vdwjidx0B        = 2*vdwtype[jnrB+0];
 906
 907             fjx0             = _mm_setzero_pd();
 908             fjy0             = _mm_setzero_pd();
 909             fjz0             = _mm_setzero_pd();
 910
 911             /**************************
 912              * CALCULATE INTERACTIONS *
 913              **************************/
 914
 915             r00              = _mm_mul_pd(rsq00,rinv00);
 916
 917             /* Compute parameters for interactions between i and j atoms */
 918             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 919                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 920
 921             /* Calculate table index by multiplying r with table scale and truncate to integer */
 922             rt               = _mm_mul_pd(r00,vftabscale);
 923             vfitab           = _mm_cvttpd_epi32(rt);
 924             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 925             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 926
 927             /* CUBIC SPLINE TABLE DISPERSION */
 928             vfitab           = _mm_add_epi32(vfitab,ifour);
 929             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 930             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 931             GMX_MM_TRANSPOSE2_PD(Y,F);
 932             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 933             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 934             GMX_MM_TRANSPOSE2_PD(G,H);
 935             Heps             = _mm_mul_pd(vfeps,H);
 936             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 937             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 938             fvdw6            = _mm_mul_pd(c6_00,FF);
 939
 940             /* CUBIC SPLINE TABLE REPULSION */
 941             vfitab           = _mm_add_epi32(vfitab,ifour);
 942             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 943             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 944             GMX_MM_TRANSPOSE2_PD(Y,F);
 945             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 946             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 947             GMX_MM_TRANSPOSE2_PD(G,H);
 948             Heps             = _mm_mul_pd(vfeps,H);
 949             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 950             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 951             fvdw12           = _mm_mul_pd(c12_00,FF);
 952             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 953
 954             fscal            = fvdw;
 955
 956             /* Calculate temporary vectorial force */
 957             tx               = _mm_mul_pd(fscal,dx00);
 958             ty               = _mm_mul_pd(fscal,dy00);
 959             tz               = _mm_mul_pd(fscal,dz00);
 960
 961             /* Update vectorial force */
 962             fix0             = _mm_add_pd(fix0,tx);
 963             fiy0             = _mm_add_pd(fiy0,ty);
 964             fiz0             = _mm_add_pd(fiz0,tz);
 965
 966             fjx0             = _mm_add_pd(fjx0,tx);
 967             fjy0             = _mm_add_pd(fjy0,ty);
 968             fjz0             = _mm_add_pd(fjz0,tz);
 969
 970             /**************************
 971              * CALCULATE INTERACTIONS *
 972              **************************/
 973
 974             r10              = _mm_mul_pd(rsq10,rinv10);
 975
 976             /* Compute parameters for interactions between i and j atoms */
 977             qq10             = _mm_mul_pd(iq1,jq0);
 978
 979             /* Calculate table index by multiplying r with table scale and truncate to integer */
 980             rt               = _mm_mul_pd(r10,vftabscale);
 981             vfitab           = _mm_cvttpd_epi32(rt);
 982             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 983             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 984
 985             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 986             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 987             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 988             GMX_MM_TRANSPOSE2_PD(Y,F);
 989             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 990             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 991             GMX_MM_TRANSPOSE2_PD(G,H);
 992             Heps             = _mm_mul_pd(vfeps,H);
 993             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 994             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 995             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 996
 997             fscal            = felec;
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = _mm_mul_pd(fscal,dx10);
1001             ty               = _mm_mul_pd(fscal,dy10);
1002             tz               = _mm_mul_pd(fscal,dz10);
1003
1004             /* Update vectorial force */
1005             fix1             = _mm_add_pd(fix1,tx);
1006             fiy1             = _mm_add_pd(fiy1,ty);
1007             fiz1             = _mm_add_pd(fiz1,tz);
1008
1009             fjx0             = _mm_add_pd(fjx0,tx);
1010             fjy0             = _mm_add_pd(fjy0,ty);
1011             fjz0             = _mm_add_pd(fjz0,tz);
1012
1013             /**************************
1014              * CALCULATE INTERACTIONS *
1015              **************************/
1016
1017             r20              = _mm_mul_pd(rsq20,rinv20);
1018
1019             /* Compute parameters for interactions between i and j atoms */
1020             qq20             = _mm_mul_pd(iq2,jq0);
1021
1022             /* Calculate table index by multiplying r with table scale and truncate to integer */
1023             rt               = _mm_mul_pd(r20,vftabscale);
1024             vfitab           = _mm_cvttpd_epi32(rt);
1025             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1026             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1027
1028             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1029             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1030             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1031             GMX_MM_TRANSPOSE2_PD(Y,F);
1032             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1033             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1034             GMX_MM_TRANSPOSE2_PD(G,H);
1035             Heps             = _mm_mul_pd(vfeps,H);
1036             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1037             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1038             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1039
1040             fscal            = felec;
1041
1042             /* Calculate temporary vectorial force */
1043             tx               = _mm_mul_pd(fscal,dx20);
1044             ty               = _mm_mul_pd(fscal,dy20);
1045             tz               = _mm_mul_pd(fscal,dz20);
1046
1047             /* Update vectorial force */
1048             fix2             = _mm_add_pd(fix2,tx);
1049             fiy2             = _mm_add_pd(fiy2,ty);
1050             fiz2             = _mm_add_pd(fiz2,tz);
1051
1052             fjx0             = _mm_add_pd(fjx0,tx);
1053             fjy0             = _mm_add_pd(fjy0,ty);
1054             fjz0             = _mm_add_pd(fjz0,tz);
1055
1056             /**************************
1057              * CALCULATE INTERACTIONS *
1058              **************************/
1059
1060             r30              = _mm_mul_pd(rsq30,rinv30);
1061
1062             /* Compute parameters for interactions between i and j atoms */
1063             qq30             = _mm_mul_pd(iq3,jq0);
1064
1065             /* Calculate table index by multiplying r with table scale and truncate to integer */
1066             rt               = _mm_mul_pd(r30,vftabscale);
1067             vfitab           = _mm_cvttpd_epi32(rt);
1068             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1069             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1070
1071             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1072             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1073             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1074             GMX_MM_TRANSPOSE2_PD(Y,F);
1075             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1076             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1077             GMX_MM_TRANSPOSE2_PD(G,H);
1078             Heps             = _mm_mul_pd(vfeps,H);
1079             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1080             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1081             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
1082
1083             fscal            = felec;
1084
1085             /* Calculate temporary vectorial force */
1086             tx               = _mm_mul_pd(fscal,dx30);
1087             ty               = _mm_mul_pd(fscal,dy30);
1088             tz               = _mm_mul_pd(fscal,dz30);
1089
1090             /* Update vectorial force */
1091             fix3             = _mm_add_pd(fix3,tx);
1092             fiy3             = _mm_add_pd(fiy3,ty);
1093             fiz3             = _mm_add_pd(fiz3,tz);
1094
1095             fjx0             = _mm_add_pd(fjx0,tx);
1096             fjy0             = _mm_add_pd(fjy0,ty);
1097             fjz0             = _mm_add_pd(fjz0,tz);
1098
1099             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1100
1101             /* Inner loop uses 168 flops */
1102         }
1103
1104         if(jidx<j_index_end)
1105         {
1106
1107             jnrA             = jjnr[jidx];
1108             j_coord_offsetA  = DIM*jnrA;
1109
1110             /* load j atom coordinates */
1111             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1112                                               &jx0,&jy0,&jz0);
1113
1114             /* Calculate displacement vector */
1115             dx00             = _mm_sub_pd(ix0,jx0);
1116             dy00             = _mm_sub_pd(iy0,jy0);
1117             dz00             = _mm_sub_pd(iz0,jz0);
1118             dx10             = _mm_sub_pd(ix1,jx0);
1119             dy10             = _mm_sub_pd(iy1,jy0);
1120             dz10             = _mm_sub_pd(iz1,jz0);
1121             dx20             = _mm_sub_pd(ix2,jx0);
1122             dy20             = _mm_sub_pd(iy2,jy0);
1123             dz20             = _mm_sub_pd(iz2,jz0);
1124             dx30             = _mm_sub_pd(ix3,jx0);
1125             dy30             = _mm_sub_pd(iy3,jy0);
1126             dz30             = _mm_sub_pd(iz3,jz0);
1127
1128             /* Calculate squared distance and things based on it */
1129             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1130             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1131             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1132             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1133
1134             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1135             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1136             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1137             rinv30           = gmx_mm_invsqrt_pd(rsq30);
1138
1139             /* Load parameters for j particles */
1140             jq0              = _mm_load_sd(charge+jnrA+0);
1141             vdwjidx0A        = 2*vdwtype[jnrA+0];
1142
1143             fjx0             = _mm_setzero_pd();
1144             fjy0             = _mm_setzero_pd();
1145             fjz0             = _mm_setzero_pd();
1146
1147             /**************************
1148              * CALCULATE INTERACTIONS *
1149              **************************/
1150
1151             r00              = _mm_mul_pd(rsq00,rinv00);
1152
1153             /* Compute parameters for interactions between i and j atoms */
1154             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1155
1156             /* Calculate table index by multiplying r with table scale and truncate to integer */
1157             rt               = _mm_mul_pd(r00,vftabscale);
1158             vfitab           = _mm_cvttpd_epi32(rt);
1159             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1160             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1161
1162             /* CUBIC SPLINE TABLE DISPERSION */
1163             vfitab           = _mm_add_epi32(vfitab,ifour);
1164             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1165             F                = _mm_setzero_pd();
1166             GMX_MM_TRANSPOSE2_PD(Y,F);
1167             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1168             H                = _mm_setzero_pd();
1169             GMX_MM_TRANSPOSE2_PD(G,H);
1170             Heps             = _mm_mul_pd(vfeps,H);
1171             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1172             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1173             fvdw6            = _mm_mul_pd(c6_00,FF);
1174
1175             /* CUBIC SPLINE TABLE REPULSION */
1176             vfitab           = _mm_add_epi32(vfitab,ifour);
1177             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1178             F                = _mm_setzero_pd();
1179             GMX_MM_TRANSPOSE2_PD(Y,F);
1180             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1181             H                = _mm_setzero_pd();
1182             GMX_MM_TRANSPOSE2_PD(G,H);
1183             Heps             = _mm_mul_pd(vfeps,H);
1184             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1185             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1186             fvdw12           = _mm_mul_pd(c12_00,FF);
1187             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1188
1189             fscal            = fvdw;
1190
1191             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1192
1193             /* Calculate temporary vectorial force */
1194             tx               = _mm_mul_pd(fscal,dx00);
1195             ty               = _mm_mul_pd(fscal,dy00);
1196             tz               = _mm_mul_pd(fscal,dz00);
1197
1198             /* Update vectorial force */
1199             fix0             = _mm_add_pd(fix0,tx);
1200             fiy0             = _mm_add_pd(fiy0,ty);
1201             fiz0             = _mm_add_pd(fiz0,tz);
1202
1203             fjx0             = _mm_add_pd(fjx0,tx);
1204             fjy0             = _mm_add_pd(fjy0,ty);
1205             fjz0             = _mm_add_pd(fjz0,tz);
1206
1207             /**************************
1208              * CALCULATE INTERACTIONS *
1209              **************************/
1210
1211             r10              = _mm_mul_pd(rsq10,rinv10);
1212
1213             /* Compute parameters for interactions between i and j atoms */
1214             qq10             = _mm_mul_pd(iq1,jq0);
1215
1216             /* Calculate table index by multiplying r with table scale and truncate to integer */
1217             rt               = _mm_mul_pd(r10,vftabscale);
1218             vfitab           = _mm_cvttpd_epi32(rt);
1219             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1220             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1221
1222             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1223             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1224             F                = _mm_setzero_pd();
1225             GMX_MM_TRANSPOSE2_PD(Y,F);
1226             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1227             H                = _mm_setzero_pd();
1228             GMX_MM_TRANSPOSE2_PD(G,H);
1229             Heps             = _mm_mul_pd(vfeps,H);
1230             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1231             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1232             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1233
1234             fscal            = felec;
1235
1236             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1237
1238             /* Calculate temporary vectorial force */
1239             tx               = _mm_mul_pd(fscal,dx10);
1240             ty               = _mm_mul_pd(fscal,dy10);
1241             tz               = _mm_mul_pd(fscal,dz10);
1242
1243             /* Update vectorial force */
1244             fix1             = _mm_add_pd(fix1,tx);
1245             fiy1             = _mm_add_pd(fiy1,ty);
1246             fiz1             = _mm_add_pd(fiz1,tz);
1247
1248             fjx0             = _mm_add_pd(fjx0,tx);
1249             fjy0             = _mm_add_pd(fjy0,ty);
1250             fjz0             = _mm_add_pd(fjz0,tz);
1251
1252             /**************************
1253              * CALCULATE INTERACTIONS *
1254              **************************/
1255
1256             r20              = _mm_mul_pd(rsq20,rinv20);
1257
1258             /* Compute parameters for interactions between i and j atoms */
1259             qq20             = _mm_mul_pd(iq2,jq0);
1260
1261             /* Calculate table index by multiplying r with table scale and truncate to integer */
1262             rt               = _mm_mul_pd(r20,vftabscale);
1263             vfitab           = _mm_cvttpd_epi32(rt);
1264             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1265             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1266
1267             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1268             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1269             F                = _mm_setzero_pd();
1270             GMX_MM_TRANSPOSE2_PD(Y,F);
1271             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1272             H                = _mm_setzero_pd();
1273             GMX_MM_TRANSPOSE2_PD(G,H);
1274             Heps             = _mm_mul_pd(vfeps,H);
1275             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1276             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1277             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1278
1279             fscal            = felec;
1280
1281             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1282
1283             /* Calculate temporary vectorial force */
1284             tx               = _mm_mul_pd(fscal,dx20);
1285             ty               = _mm_mul_pd(fscal,dy20);
1286             tz               = _mm_mul_pd(fscal,dz20);
1287
1288             /* Update vectorial force */
1289             fix2             = _mm_add_pd(fix2,tx);
1290             fiy2             = _mm_add_pd(fiy2,ty);
1291             fiz2             = _mm_add_pd(fiz2,tz);
1292
1293             fjx0             = _mm_add_pd(fjx0,tx);
1294             fjy0             = _mm_add_pd(fjy0,ty);
1295             fjz0             = _mm_add_pd(fjz0,tz);
1296
1297             /**************************
1298              * CALCULATE INTERACTIONS *
1299              **************************/
1300
1301             r30              = _mm_mul_pd(rsq30,rinv30);
1302
1303             /* Compute parameters for interactions between i and j atoms */
1304             qq30             = _mm_mul_pd(iq3,jq0);
1305
1306             /* Calculate table index by multiplying r with table scale and truncate to integer */
1307             rt               = _mm_mul_pd(r30,vftabscale);
1308             vfitab           = _mm_cvttpd_epi32(rt);
1309             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1310             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1311
1312             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1313             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1314             F                = _mm_setzero_pd();
1315             GMX_MM_TRANSPOSE2_PD(Y,F);
1316             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1317             H                = _mm_setzero_pd();
1318             GMX_MM_TRANSPOSE2_PD(G,H);
1319             Heps             = _mm_mul_pd(vfeps,H);
1320             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1321             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1322             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq30,FF),_mm_mul_pd(vftabscale,rinv30)));
1323
1324             fscal            = felec;
1325
1326             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1327
1328             /* Calculate temporary vectorial force */
1329             tx               = _mm_mul_pd(fscal,dx30);
1330             ty               = _mm_mul_pd(fscal,dy30);
1331             tz               = _mm_mul_pd(fscal,dz30);
1332
1333             /* Update vectorial force */
1334             fix3             = _mm_add_pd(fix3,tx);
1335             fiy3             = _mm_add_pd(fiy3,ty);
1336             fiz3             = _mm_add_pd(fiz3,tz);
1337
1338             fjx0             = _mm_add_pd(fjx0,tx);
1339             fjy0             = _mm_add_pd(fjy0,ty);
1340             fjz0             = _mm_add_pd(fjz0,tz);
1341
1342             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1343
1344             /* Inner loop uses 168 flops */
1345         }
1346
1347         /* End of innermost loop */
1348
1349         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1350                                               f+i_coord_offset,fshift+i_shift_offset);
1351
1352         /* Increment number of inner iterations */
1353         inneriter                  += j_index_end - j_index_start;
1354
1355         /* Outer loop uses 24 flops */
1356     }
1357
1358     /* Increment number of outer iterations */
1359     outeriter        += nri;
1360
1361     /* Update outer/inner flops */
1362
1363     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*168);
1364 }