src/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRF_VdwCSTab_GeomW3P1_sse2_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_double.h"
  34 #include "kernelutil_x86_sse2_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_sse2_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_sse2_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwjidx0A,vdwjidx0B;
  73     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  75     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  76     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  77     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  84     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  85     __m128i          vfitab;
  86     __m128i          ifour       = _mm_set1_epi32(4);
  87     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  88     real             *vftab;
  89     __m128d          dummy_mask,cutoff_mask;
  90     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  91     __m128d          one     = _mm_set1_pd(1.0);
  92     __m128d          two     = _mm_set1_pd(2.0);
  93     x                = xx[0];
  94     f                = ff[0];
  95
  96     nri              = nlist->nri;
  97     iinr             = nlist->iinr;
  98     jindex           = nlist->jindex;
  99     jjnr             = nlist->jjnr;
 100     shiftidx         = nlist->shift;
 101     gid              = nlist->gid;
 102     shiftvec         = fr->shift_vec[0];
 103     fshift           = fr->fshift[0];
 104     facel            = _mm_set1_pd(fr->epsfac);
 105     charge           = mdatoms->chargeA;
 106     krf              = _mm_set1_pd(fr->ic->k_rf);
 107     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 108     crf              = _mm_set1_pd(fr->ic->c_rf);
 109     nvdwtype         = fr->ntype;
 110     vdwparam         = fr->nbfp;
 111     vdwtype          = mdatoms->typeA;
 112
 113     vftab            = kernel_data->table_vdw->data;
 114     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 115
 116     /* Setup water-specific parameters */
 117     inr              = nlist->iinr[0];
 118     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 119     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 120     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 121     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 122
 123     /* Avoid stupid compiler warnings */
 124     jnrA = jnrB = 0;
 125     j_coord_offsetA = 0;
 126     j_coord_offsetB = 0;
 127
 128     outeriter        = 0;
 129     inneriter        = 0;
 130
 131     /* Start outer loop over neighborlists */
 132     for(iidx=0; iidx<nri; iidx++)
 133     {
 134         /* Load shift vector for this list */
 135         i_shift_offset   = DIM*shiftidx[iidx];
 136
 137         /* Load limits for loop over neighbors */
 138         j_index_start    = jindex[iidx];
 139         j_index_end      = jindex[iidx+1];
 140
 141         /* Get outer coordinate index */
 142         inr              = iinr[iidx];
 143         i_coord_offset   = DIM*inr;
 144
 145         /* Load i particle coords and add shift vector */
 146         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 147                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 148
 149         fix0             = _mm_setzero_pd();
 150         fiy0             = _mm_setzero_pd();
 151         fiz0             = _mm_setzero_pd();
 152         fix1             = _mm_setzero_pd();
 153         fiy1             = _mm_setzero_pd();
 154         fiz1             = _mm_setzero_pd();
 155         fix2             = _mm_setzero_pd();
 156         fiy2             = _mm_setzero_pd();
 157         fiz2             = _mm_setzero_pd();
 158
 159         /* Reset potential sums */
 160         velecsum         = _mm_setzero_pd();
 161         vvdwsum          = _mm_setzero_pd();
 162
 163         /* Start inner kernel loop */
 164         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 165         {
 166
 167             /* Get j neighbor index, and coordinate index */
 168             jnrA             = jjnr[jidx];
 169             jnrB             = jjnr[jidx+1];
 170             j_coord_offsetA  = DIM*jnrA;
 171             j_coord_offsetB  = DIM*jnrB;
 172
 173             /* load j atom coordinates */
 174             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 175                                               &jx0,&jy0,&jz0);
 176
 177             /* Calculate displacement vector */
 178             dx00             = _mm_sub_pd(ix0,jx0);
 179             dy00             = _mm_sub_pd(iy0,jy0);
 180             dz00             = _mm_sub_pd(iz0,jz0);
 181             dx10             = _mm_sub_pd(ix1,jx0);
 182             dy10             = _mm_sub_pd(iy1,jy0);
 183             dz10             = _mm_sub_pd(iz1,jz0);
 184             dx20             = _mm_sub_pd(ix2,jx0);
 185             dy20             = _mm_sub_pd(iy2,jy0);
 186             dz20             = _mm_sub_pd(iz2,jz0);
 187
 188             /* Calculate squared distance and things based on it */
 189             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 190             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 191             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 192
 193             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 194             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 195             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 196
 197             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 198             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 199             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 200
 201             /* Load parameters for j particles */
 202             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 203             vdwjidx0A        = 2*vdwtype[jnrA+0];
 204             vdwjidx0B        = 2*vdwtype[jnrB+0];
 205
 206             fjx0             = _mm_setzero_pd();
 207             fjy0             = _mm_setzero_pd();
 208             fjz0             = _mm_setzero_pd();
 209
 210             /**************************
 211              * CALCULATE INTERACTIONS *
 212              **************************/
 213
 214             r00              = _mm_mul_pd(rsq00,rinv00);
 215
 216             /* Compute parameters for interactions between i and j atoms */
 217             qq00             = _mm_mul_pd(iq0,jq0);
 218             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 219                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 220
 221             /* Calculate table index by multiplying r with table scale and truncate to integer */
 222             rt               = _mm_mul_pd(r00,vftabscale);
 223             vfitab           = _mm_cvttpd_epi32(rt);
 224             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 225             vfitab           = _mm_slli_epi32(vfitab,3);
 226
 227             /* REACTION-FIELD ELECTROSTATICS */
 228             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 229             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 230
 231             /* CUBIC SPLINE TABLE DISPERSION */
 232             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 233             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 234             GMX_MM_TRANSPOSE2_PD(Y,F);
 235             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 236             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 237             GMX_MM_TRANSPOSE2_PD(G,H);
 238             Heps             = _mm_mul_pd(vfeps,H);
 239             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 240             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 241             vvdw6            = _mm_mul_pd(c6_00,VV);
 242             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 243             fvdw6            = _mm_mul_pd(c6_00,FF);
 244
 245             /* CUBIC SPLINE TABLE REPULSION */
 246             vfitab           = _mm_add_epi32(vfitab,ifour);
 247             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 248             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 249             GMX_MM_TRANSPOSE2_PD(Y,F);
 250             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 251             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 252             GMX_MM_TRANSPOSE2_PD(G,H);
 253             Heps             = _mm_mul_pd(vfeps,H);
 254             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 255             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 256             vvdw12           = _mm_mul_pd(c12_00,VV);
 257             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 258             fvdw12           = _mm_mul_pd(c12_00,FF);
 259             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 260             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 261
 262             /* Update potential sum for this i atom from the interaction with this j atom. */
 263             velecsum         = _mm_add_pd(velecsum,velec);
 264             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 265
 266             fscal            = _mm_add_pd(felec,fvdw);
 267
 268             /* Calculate temporary vectorial force */
 269             tx               = _mm_mul_pd(fscal,dx00);
 270             ty               = _mm_mul_pd(fscal,dy00);
 271             tz               = _mm_mul_pd(fscal,dz00);
 272
 273             /* Update vectorial force */
 274             fix0             = _mm_add_pd(fix0,tx);
 275             fiy0             = _mm_add_pd(fiy0,ty);
 276             fiz0             = _mm_add_pd(fiz0,tz);
 277
 278             fjx0             = _mm_add_pd(fjx0,tx);
 279             fjy0             = _mm_add_pd(fjy0,ty);
 280             fjz0             = _mm_add_pd(fjz0,tz);
 281
 282             /**************************
 283              * CALCULATE INTERACTIONS *
 284              **************************/
 285
 286             /* Compute parameters for interactions between i and j atoms */
 287             qq10             = _mm_mul_pd(iq1,jq0);
 288
 289             /* REACTION-FIELD ELECTROSTATICS */
 290             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 291             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 292
 293             /* Update potential sum for this i atom from the interaction with this j atom. */
 294             velecsum         = _mm_add_pd(velecsum,velec);
 295
 296             fscal            = felec;
 297
 298             /* Calculate temporary vectorial force */
 299             tx               = _mm_mul_pd(fscal,dx10);
 300             ty               = _mm_mul_pd(fscal,dy10);
 301             tz               = _mm_mul_pd(fscal,dz10);
 302
 303             /* Update vectorial force */
 304             fix1             = _mm_add_pd(fix1,tx);
 305             fiy1             = _mm_add_pd(fiy1,ty);
 306             fiz1             = _mm_add_pd(fiz1,tz);
 307
 308             fjx0             = _mm_add_pd(fjx0,tx);
 309             fjy0             = _mm_add_pd(fjy0,ty);
 310             fjz0             = _mm_add_pd(fjz0,tz);
 311
 312             /**************************
 313              * CALCULATE INTERACTIONS *
 314              **************************/
 315
 316             /* Compute parameters for interactions between i and j atoms */
 317             qq20             = _mm_mul_pd(iq2,jq0);
 318
 319             /* REACTION-FIELD ELECTROSTATICS */
 320             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 321             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 322
 323             /* Update potential sum for this i atom from the interaction with this j atom. */
 324             velecsum         = _mm_add_pd(velecsum,velec);
 325
 326             fscal            = felec;
 327
 328             /* Calculate temporary vectorial force */
 329             tx               = _mm_mul_pd(fscal,dx20);
 330             ty               = _mm_mul_pd(fscal,dy20);
 331             tz               = _mm_mul_pd(fscal,dz20);
 332
 333             /* Update vectorial force */
 334             fix2             = _mm_add_pd(fix2,tx);
 335             fiy2             = _mm_add_pd(fiy2,ty);
 336             fiz2             = _mm_add_pd(fiz2,tz);
 337
 338             fjx0             = _mm_add_pd(fjx0,tx);
 339             fjy0             = _mm_add_pd(fjy0,ty);
 340             fjz0             = _mm_add_pd(fjz0,tz);
 341
 342             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 343
 344             /* Inner loop uses 134 flops */
 345         }
 346
 347         if(jidx<j_index_end)
 348         {
 349
 350             jnrA             = jjnr[jidx];
 351             j_coord_offsetA  = DIM*jnrA;
 352
 353             /* load j atom coordinates */
 354             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 355                                               &jx0,&jy0,&jz0);
 356
 357             /* Calculate displacement vector */
 358             dx00             = _mm_sub_pd(ix0,jx0);
 359             dy00             = _mm_sub_pd(iy0,jy0);
 360             dz00             = _mm_sub_pd(iz0,jz0);
 361             dx10             = _mm_sub_pd(ix1,jx0);
 362             dy10             = _mm_sub_pd(iy1,jy0);
 363             dz10             = _mm_sub_pd(iz1,jz0);
 364             dx20             = _mm_sub_pd(ix2,jx0);
 365             dy20             = _mm_sub_pd(iy2,jy0);
 366             dz20             = _mm_sub_pd(iz2,jz0);
 367
 368             /* Calculate squared distance and things based on it */
 369             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 370             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 371             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 372
 373             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 374             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 375             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 376
 377             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 378             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 379             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 380
 381             /* Load parameters for j particles */
 382             jq0              = _mm_load_sd(charge+jnrA+0);
 383             vdwjidx0A        = 2*vdwtype[jnrA+0];
 384
 385             fjx0             = _mm_setzero_pd();
 386             fjy0             = _mm_setzero_pd();
 387             fjz0             = _mm_setzero_pd();
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             r00              = _mm_mul_pd(rsq00,rinv00);
 394
 395             /* Compute parameters for interactions between i and j atoms */
 396             qq00             = _mm_mul_pd(iq0,jq0);
 397             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 398
 399             /* Calculate table index by multiplying r with table scale and truncate to integer */
 400             rt               = _mm_mul_pd(r00,vftabscale);
 401             vfitab           = _mm_cvttpd_epi32(rt);
 402             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 403             vfitab           = _mm_slli_epi32(vfitab,3);
 404
 405             /* REACTION-FIELD ELECTROSTATICS */
 406             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 407             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 408
 409             /* CUBIC SPLINE TABLE DISPERSION */
 410             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 411             F                = _mm_setzero_pd();
 412             GMX_MM_TRANSPOSE2_PD(Y,F);
 413             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 414             H                = _mm_setzero_pd();
 415             GMX_MM_TRANSPOSE2_PD(G,H);
 416             Heps             = _mm_mul_pd(vfeps,H);
 417             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 418             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 419             vvdw6            = _mm_mul_pd(c6_00,VV);
 420             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 421             fvdw6            = _mm_mul_pd(c6_00,FF);
 422
 423             /* CUBIC SPLINE TABLE REPULSION */
 424             vfitab           = _mm_add_epi32(vfitab,ifour);
 425             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 426             F                = _mm_setzero_pd();
 427             GMX_MM_TRANSPOSE2_PD(Y,F);
 428             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 429             H                = _mm_setzero_pd();
 430             GMX_MM_TRANSPOSE2_PD(G,H);
 431             Heps             = _mm_mul_pd(vfeps,H);
 432             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 433             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 434             vvdw12           = _mm_mul_pd(c12_00,VV);
 435             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 436             fvdw12           = _mm_mul_pd(c12_00,FF);
 437             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 438             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 439
 440             /* Update potential sum for this i atom from the interaction with this j atom. */
 441             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 442             velecsum         = _mm_add_pd(velecsum,velec);
 443             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 444             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 445
 446             fscal            = _mm_add_pd(felec,fvdw);
 447
 448             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 449
 450             /* Calculate temporary vectorial force */
 451             tx               = _mm_mul_pd(fscal,dx00);
 452             ty               = _mm_mul_pd(fscal,dy00);
 453             tz               = _mm_mul_pd(fscal,dz00);
 454
 455             /* Update vectorial force */
 456             fix0             = _mm_add_pd(fix0,tx);
 457             fiy0             = _mm_add_pd(fiy0,ty);
 458             fiz0             = _mm_add_pd(fiz0,tz);
 459
 460             fjx0             = _mm_add_pd(fjx0,tx);
 461             fjy0             = _mm_add_pd(fjy0,ty);
 462             fjz0             = _mm_add_pd(fjz0,tz);
 463
 464             /**************************
 465              * CALCULATE INTERACTIONS *
 466              **************************/
 467
 468             /* Compute parameters for interactions between i and j atoms */
 469             qq10             = _mm_mul_pd(iq1,jq0);
 470
 471             /* REACTION-FIELD ELECTROSTATICS */
 472             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 473             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 474
 475             /* Update potential sum for this i atom from the interaction with this j atom. */
 476             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 477             velecsum         = _mm_add_pd(velecsum,velec);
 478
 479             fscal            = felec;
 480
 481             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 482
 483             /* Calculate temporary vectorial force */
 484             tx               = _mm_mul_pd(fscal,dx10);
 485             ty               = _mm_mul_pd(fscal,dy10);
 486             tz               = _mm_mul_pd(fscal,dz10);
 487
 488             /* Update vectorial force */
 489             fix1             = _mm_add_pd(fix1,tx);
 490             fiy1             = _mm_add_pd(fiy1,ty);
 491             fiz1             = _mm_add_pd(fiz1,tz);
 492
 493             fjx0             = _mm_add_pd(fjx0,tx);
 494             fjy0             = _mm_add_pd(fjy0,ty);
 495             fjz0             = _mm_add_pd(fjz0,tz);
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             /* Compute parameters for interactions between i and j atoms */
 502             qq20             = _mm_mul_pd(iq2,jq0);
 503
 504             /* REACTION-FIELD ELECTROSTATICS */
 505             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 506             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 507
 508             /* Update potential sum for this i atom from the interaction with this j atom. */
 509             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 510             velecsum         = _mm_add_pd(velecsum,velec);
 511
 512             fscal            = felec;
 513
 514             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 515
 516             /* Calculate temporary vectorial force */
 517             tx               = _mm_mul_pd(fscal,dx20);
 518             ty               = _mm_mul_pd(fscal,dy20);
 519             tz               = _mm_mul_pd(fscal,dz20);
 520
 521             /* Update vectorial force */
 522             fix2             = _mm_add_pd(fix2,tx);
 523             fiy2             = _mm_add_pd(fiy2,ty);
 524             fiz2             = _mm_add_pd(fiz2,tz);
 525
 526             fjx0             = _mm_add_pd(fjx0,tx);
 527             fjy0             = _mm_add_pd(fjy0,ty);
 528             fjz0             = _mm_add_pd(fjz0,tz);
 529
 530             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 531
 532             /* Inner loop uses 134 flops */
 533         }
 534
 535         /* End of innermost loop */
 536
 537         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 538                                               f+i_coord_offset,fshift+i_shift_offset);
 539
 540         ggid                        = gid[iidx];
 541         /* Update potential energies */
 542         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 543         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 544
 545         /* Increment number of inner iterations */
 546         inneriter                  += j_index_end - j_index_start;
 547
 548         /* Outer loop uses 20 flops */
 549     }
 550
 551     /* Increment number of outer iterations */
 552     outeriter        += nri;
 553
 554     /* Update outer/inner flops */
 555
 556     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*134);
 557 }
 558 /*
 559  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_double
 560  * Electrostatics interaction: ReactionField
 561  * VdW interaction:            CubicSplineTable
 562  * Geometry:                   Water3-Particle
 563  * Calculate force/pot:        Force
 564  */
 565 void
 566 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_double
 567                     (t_nblist * gmx_restrict                nlist,
 568                      rvec * gmx_restrict                    xx,
 569                      rvec * gmx_restrict                    ff,
 570                      t_forcerec * gmx_restrict              fr,
 571                      t_mdatoms * gmx_restrict               mdatoms,
 572                      nb_kernel_data_t * gmx_restrict        kernel_data,
 573                      t_nrnb * gmx_restrict                  nrnb)
 574 {
 575     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 576      * just 0 for non-waters.
 577      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 578      * jnr indices corresponding to data put in the four positions in the SIMD register.
 579      */
 580     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 581     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 582     int              jnrA,jnrB;
 583     int              j_coord_offsetA,j_coord_offsetB;
 584     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 585     real             rcutoff_scalar;
 586     real             *shiftvec,*fshift,*x,*f;
 587     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 588     int              vdwioffset0;
 589     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 590     int              vdwioffset1;
 591     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 592     int              vdwioffset2;
 593     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 594     int              vdwjidx0A,vdwjidx0B;
 595     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 596     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 597     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 598     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 599     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 600     real             *charge;
 601     int              nvdwtype;
 602     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 603     int              *vdwtype;
 604     real             *vdwparam;
 605     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 606     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 607     __m128i          vfitab;
 608     __m128i          ifour       = _mm_set1_epi32(4);
 609     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 610     real             *vftab;
 611     __m128d          dummy_mask,cutoff_mask;
 612     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 613     __m128d          one     = _mm_set1_pd(1.0);
 614     __m128d          two     = _mm_set1_pd(2.0);
 615     x                = xx[0];
 616     f                = ff[0];
 617
 618     nri              = nlist->nri;
 619     iinr             = nlist->iinr;
 620     jindex           = nlist->jindex;
 621     jjnr             = nlist->jjnr;
 622     shiftidx         = nlist->shift;
 623     gid              = nlist->gid;
 624     shiftvec         = fr->shift_vec[0];
 625     fshift           = fr->fshift[0];
 626     facel            = _mm_set1_pd(fr->epsfac);
 627     charge           = mdatoms->chargeA;
 628     krf              = _mm_set1_pd(fr->ic->k_rf);
 629     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 630     crf              = _mm_set1_pd(fr->ic->c_rf);
 631     nvdwtype         = fr->ntype;
 632     vdwparam         = fr->nbfp;
 633     vdwtype          = mdatoms->typeA;
 634
 635     vftab            = kernel_data->table_vdw->data;
 636     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 637
 638     /* Setup water-specific parameters */
 639     inr              = nlist->iinr[0];
 640     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 641     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 642     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 643     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 644
 645     /* Avoid stupid compiler warnings */
 646     jnrA = jnrB = 0;
 647     j_coord_offsetA = 0;
 648     j_coord_offsetB = 0;
 649
 650     outeriter        = 0;
 651     inneriter        = 0;
 652
 653     /* Start outer loop over neighborlists */
 654     for(iidx=0; iidx<nri; iidx++)
 655     {
 656         /* Load shift vector for this list */
 657         i_shift_offset   = DIM*shiftidx[iidx];
 658
 659         /* Load limits for loop over neighbors */
 660         j_index_start    = jindex[iidx];
 661         j_index_end      = jindex[iidx+1];
 662
 663         /* Get outer coordinate index */
 664         inr              = iinr[iidx];
 665         i_coord_offset   = DIM*inr;
 666
 667         /* Load i particle coords and add shift vector */
 668         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 669                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 670
 671         fix0             = _mm_setzero_pd();
 672         fiy0             = _mm_setzero_pd();
 673         fiz0             = _mm_setzero_pd();
 674         fix1             = _mm_setzero_pd();
 675         fiy1             = _mm_setzero_pd();
 676         fiz1             = _mm_setzero_pd();
 677         fix2             = _mm_setzero_pd();
 678         fiy2             = _mm_setzero_pd();
 679         fiz2             = _mm_setzero_pd();
 680
 681         /* Start inner kernel loop */
 682         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 683         {
 684
 685             /* Get j neighbor index, and coordinate index */
 686             jnrA             = jjnr[jidx];
 687             jnrB             = jjnr[jidx+1];
 688             j_coord_offsetA  = DIM*jnrA;
 689             j_coord_offsetB  = DIM*jnrB;
 690
 691             /* load j atom coordinates */
 692             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 693                                               &jx0,&jy0,&jz0);
 694
 695             /* Calculate displacement vector */
 696             dx00             = _mm_sub_pd(ix0,jx0);
 697             dy00             = _mm_sub_pd(iy0,jy0);
 698             dz00             = _mm_sub_pd(iz0,jz0);
 699             dx10             = _mm_sub_pd(ix1,jx0);
 700             dy10             = _mm_sub_pd(iy1,jy0);
 701             dz10             = _mm_sub_pd(iz1,jz0);
 702             dx20             = _mm_sub_pd(ix2,jx0);
 703             dy20             = _mm_sub_pd(iy2,jy0);
 704             dz20             = _mm_sub_pd(iz2,jz0);
 705
 706             /* Calculate squared distance and things based on it */
 707             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 708             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 709             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 710
 711             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 712             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 713             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 714
 715             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 716             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 717             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 718
 719             /* Load parameters for j particles */
 720             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 721             vdwjidx0A        = 2*vdwtype[jnrA+0];
 722             vdwjidx0B        = 2*vdwtype[jnrB+0];
 723
 724             fjx0             = _mm_setzero_pd();
 725             fjy0             = _mm_setzero_pd();
 726             fjz0             = _mm_setzero_pd();
 727
 728             /**************************
 729              * CALCULATE INTERACTIONS *
 730              **************************/
 731
 732             r00              = _mm_mul_pd(rsq00,rinv00);
 733
 734             /* Compute parameters for interactions between i and j atoms */
 735             qq00             = _mm_mul_pd(iq0,jq0);
 736             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 737                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 738
 739             /* Calculate table index by multiplying r with table scale and truncate to integer */
 740             rt               = _mm_mul_pd(r00,vftabscale);
 741             vfitab           = _mm_cvttpd_epi32(rt);
 742             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 743             vfitab           = _mm_slli_epi32(vfitab,3);
 744
 745             /* REACTION-FIELD ELECTROSTATICS */
 746             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 747
 748             /* CUBIC SPLINE TABLE DISPERSION */
 749             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 750             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 751             GMX_MM_TRANSPOSE2_PD(Y,F);
 752             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 753             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 754             GMX_MM_TRANSPOSE2_PD(G,H);
 755             Heps             = _mm_mul_pd(vfeps,H);
 756             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 757             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 758             fvdw6            = _mm_mul_pd(c6_00,FF);
 759
 760             /* CUBIC SPLINE TABLE REPULSION */
 761             vfitab           = _mm_add_epi32(vfitab,ifour);
 762             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 763             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 764             GMX_MM_TRANSPOSE2_PD(Y,F);
 765             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 766             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 767             GMX_MM_TRANSPOSE2_PD(G,H);
 768             Heps             = _mm_mul_pd(vfeps,H);
 769             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 770             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 771             fvdw12           = _mm_mul_pd(c12_00,FF);
 772             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 773
 774             fscal            = _mm_add_pd(felec,fvdw);
 775
 776             /* Calculate temporary vectorial force */
 777             tx               = _mm_mul_pd(fscal,dx00);
 778             ty               = _mm_mul_pd(fscal,dy00);
 779             tz               = _mm_mul_pd(fscal,dz00);
 780
 781             /* Update vectorial force */
 782             fix0             = _mm_add_pd(fix0,tx);
 783             fiy0             = _mm_add_pd(fiy0,ty);
 784             fiz0             = _mm_add_pd(fiz0,tz);
 785
 786             fjx0             = _mm_add_pd(fjx0,tx);
 787             fjy0             = _mm_add_pd(fjy0,ty);
 788             fjz0             = _mm_add_pd(fjz0,tz);
 789
 790             /**************************
 791              * CALCULATE INTERACTIONS *
 792              **************************/
 793
 794             /* Compute parameters for interactions between i and j atoms */
 795             qq10             = _mm_mul_pd(iq1,jq0);
 796
 797             /* REACTION-FIELD ELECTROSTATICS */
 798             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 799
 800             fscal            = felec;
 801
 802             /* Calculate temporary vectorial force */
 803             tx               = _mm_mul_pd(fscal,dx10);
 804             ty               = _mm_mul_pd(fscal,dy10);
 805             tz               = _mm_mul_pd(fscal,dz10);
 806
 807             /* Update vectorial force */
 808             fix1             = _mm_add_pd(fix1,tx);
 809             fiy1             = _mm_add_pd(fiy1,ty);
 810             fiz1             = _mm_add_pd(fiz1,tz);
 811
 812             fjx0             = _mm_add_pd(fjx0,tx);
 813             fjy0             = _mm_add_pd(fjy0,ty);
 814             fjz0             = _mm_add_pd(fjz0,tz);
 815
 816             /**************************
 817              * CALCULATE INTERACTIONS *
 818              **************************/
 819
 820             /* Compute parameters for interactions between i and j atoms */
 821             qq20             = _mm_mul_pd(iq2,jq0);
 822
 823             /* REACTION-FIELD ELECTROSTATICS */
 824             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 825
 826             fscal            = felec;
 827
 828             /* Calculate temporary vectorial force */
 829             tx               = _mm_mul_pd(fscal,dx20);
 830             ty               = _mm_mul_pd(fscal,dy20);
 831             tz               = _mm_mul_pd(fscal,dz20);
 832
 833             /* Update vectorial force */
 834             fix2             = _mm_add_pd(fix2,tx);
 835             fiy2             = _mm_add_pd(fiy2,ty);
 836             fiz2             = _mm_add_pd(fiz2,tz);
 837
 838             fjx0             = _mm_add_pd(fjx0,tx);
 839             fjy0             = _mm_add_pd(fjy0,ty);
 840             fjz0             = _mm_add_pd(fjz0,tz);
 841
 842             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 843
 844             /* Inner loop uses 111 flops */
 845         }
 846
 847         if(jidx<j_index_end)
 848         {
 849
 850             jnrA             = jjnr[jidx];
 851             j_coord_offsetA  = DIM*jnrA;
 852
 853             /* load j atom coordinates */
 854             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 855                                               &jx0,&jy0,&jz0);
 856
 857             /* Calculate displacement vector */
 858             dx00             = _mm_sub_pd(ix0,jx0);
 859             dy00             = _mm_sub_pd(iy0,jy0);
 860             dz00             = _mm_sub_pd(iz0,jz0);
 861             dx10             = _mm_sub_pd(ix1,jx0);
 862             dy10             = _mm_sub_pd(iy1,jy0);
 863             dz10             = _mm_sub_pd(iz1,jz0);
 864             dx20             = _mm_sub_pd(ix2,jx0);
 865             dy20             = _mm_sub_pd(iy2,jy0);
 866             dz20             = _mm_sub_pd(iz2,jz0);
 867
 868             /* Calculate squared distance and things based on it */
 869             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 870             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 871             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 872
 873             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 874             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 875             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 876
 877             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 878             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 879             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 880
 881             /* Load parameters for j particles */
 882             jq0              = _mm_load_sd(charge+jnrA+0);
 883             vdwjidx0A        = 2*vdwtype[jnrA+0];
 884
 885             fjx0             = _mm_setzero_pd();
 886             fjy0             = _mm_setzero_pd();
 887             fjz0             = _mm_setzero_pd();
 888
 889             /**************************
 890              * CALCULATE INTERACTIONS *
 891              **************************/
 892
 893             r00              = _mm_mul_pd(rsq00,rinv00);
 894
 895             /* Compute parameters for interactions between i and j atoms */
 896             qq00             = _mm_mul_pd(iq0,jq0);
 897             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 898
 899             /* Calculate table index by multiplying r with table scale and truncate to integer */
 900             rt               = _mm_mul_pd(r00,vftabscale);
 901             vfitab           = _mm_cvttpd_epi32(rt);
 902             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 903             vfitab           = _mm_slli_epi32(vfitab,3);
 904
 905             /* REACTION-FIELD ELECTROSTATICS */
 906             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 907
 908             /* CUBIC SPLINE TABLE DISPERSION */
 909             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 910             F                = _mm_setzero_pd();
 911             GMX_MM_TRANSPOSE2_PD(Y,F);
 912             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 913             H                = _mm_setzero_pd();
 914             GMX_MM_TRANSPOSE2_PD(G,H);
 915             Heps             = _mm_mul_pd(vfeps,H);
 916             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 917             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 918             fvdw6            = _mm_mul_pd(c6_00,FF);
 919
 920             /* CUBIC SPLINE TABLE REPULSION */
 921             vfitab           = _mm_add_epi32(vfitab,ifour);
 922             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 923             F                = _mm_setzero_pd();
 924             GMX_MM_TRANSPOSE2_PD(Y,F);
 925             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 926             H                = _mm_setzero_pd();
 927             GMX_MM_TRANSPOSE2_PD(G,H);
 928             Heps             = _mm_mul_pd(vfeps,H);
 929             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 930             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 931             fvdw12           = _mm_mul_pd(c12_00,FF);
 932             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 933
 934             fscal            = _mm_add_pd(felec,fvdw);
 935
 936             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 937
 938             /* Calculate temporary vectorial force */
 939             tx               = _mm_mul_pd(fscal,dx00);
 940             ty               = _mm_mul_pd(fscal,dy00);
 941             tz               = _mm_mul_pd(fscal,dz00);
 942
 943             /* Update vectorial force */
 944             fix0             = _mm_add_pd(fix0,tx);
 945             fiy0             = _mm_add_pd(fiy0,ty);
 946             fiz0             = _mm_add_pd(fiz0,tz);
 947
 948             fjx0             = _mm_add_pd(fjx0,tx);
 949             fjy0             = _mm_add_pd(fjy0,ty);
 950             fjz0             = _mm_add_pd(fjz0,tz);
 951
 952             /**************************
 953              * CALCULATE INTERACTIONS *
 954              **************************/
 955
 956             /* Compute parameters for interactions between i and j atoms */
 957             qq10             = _mm_mul_pd(iq1,jq0);
 958
 959             /* REACTION-FIELD ELECTROSTATICS */
 960             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 961
 962             fscal            = felec;
 963
 964             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 965
 966             /* Calculate temporary vectorial force */
 967             tx               = _mm_mul_pd(fscal,dx10);
 968             ty               = _mm_mul_pd(fscal,dy10);
 969             tz               = _mm_mul_pd(fscal,dz10);
 970
 971             /* Update vectorial force */
 972             fix1             = _mm_add_pd(fix1,tx);
 973             fiy1             = _mm_add_pd(fiy1,ty);
 974             fiz1             = _mm_add_pd(fiz1,tz);
 975
 976             fjx0             = _mm_add_pd(fjx0,tx);
 977             fjy0             = _mm_add_pd(fjy0,ty);
 978             fjz0             = _mm_add_pd(fjz0,tz);
 979
 980             /**************************
 981              * CALCULATE INTERACTIONS *
 982              **************************/
 983
 984             /* Compute parameters for interactions between i and j atoms */
 985             qq20             = _mm_mul_pd(iq2,jq0);
 986
 987             /* REACTION-FIELD ELECTROSTATICS */
 988             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 989
 990             fscal            = felec;
 991
 992             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 993
 994             /* Calculate temporary vectorial force */
 995             tx               = _mm_mul_pd(fscal,dx20);
 996             ty               = _mm_mul_pd(fscal,dy20);
 997             tz               = _mm_mul_pd(fscal,dz20);
 998
 999             /* Update vectorial force */
1000             fix2             = _mm_add_pd(fix2,tx);
1001             fiy2             = _mm_add_pd(fiy2,ty);
1002             fiz2             = _mm_add_pd(fiz2,tz);
1003
1004             fjx0             = _mm_add_pd(fjx0,tx);
1005             fjy0             = _mm_add_pd(fjy0,ty);
1006             fjz0             = _mm_add_pd(fjz0,tz);
1007
1008             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1009
1010             /* Inner loop uses 111 flops */
1011         }
1012
1013         /* End of innermost loop */
1014
1015         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1016                                               f+i_coord_offset,fshift+i_shift_offset);
1017
1018         /* Increment number of inner iterations */
1019         inneriter                  += j_index_end - j_index_start;
1020
1021         /* Outer loop uses 18 flops */
1022     }
1023
1024     /* Increment number of outer iterations */
1025     outeriter        += nri;
1026
1027     /* Update outer/inner flops */
1028
1029     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*111);
1030 }