src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_single 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_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_single
  38  * Electrostatics interaction: CubicSplineTable
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_single
  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,C,D refer to j loop unrolling done with SSE, e.g. for the four 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,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  76     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  77     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  78     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  79     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  80     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     int              nvdwtype;
  83     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  87     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  88     __m128i          vfitab;
  89     __m128i          ifour       = _mm_set1_epi32(4);
  90     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  91     real             *vftab;
  92     __m128           dummy_mask,cutoff_mask;
  93     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  94     __m128           one     = _mm_set1_ps(1.0);
  95     __m128           two     = _mm_set1_ps(2.0);
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     facel            = _mm_set1_ps(fr->epsfac);
 108     charge           = mdatoms->chargeA;
 109     nvdwtype         = fr->ntype;
 110     vdwparam         = fr->nbfp;
 111     vdwtype          = mdatoms->typeA;
 112
 113     vftab            = kernel_data->table_elec_vdw->data;
 114     vftabscale       = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
 115
 116     /* Setup water-specific parameters */
 117     inr              = nlist->iinr[0];
 118     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 119     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 120     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 121     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 122
 123     /* Avoid stupid compiler warnings */
 124     jnrA = jnrB = jnrC = jnrD = 0;
 125     j_coord_offsetA = 0;
 126     j_coord_offsetB = 0;
 127     j_coord_offsetC = 0;
 128     j_coord_offsetD = 0;
 129
 130     outeriter        = 0;
 131     inneriter        = 0;
 132
 133     for(iidx=0;iidx<4*DIM;iidx++)
 134     {
 135         scratch[iidx] = 0.0;
 136     }
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143
 144         /* Load limits for loop over neighbors */
 145         j_index_start    = jindex[iidx];
 146         j_index_end      = jindex[iidx+1];
 147
 148         /* Get outer coordinate index */
 149         inr              = iinr[iidx];
 150         i_coord_offset   = DIM*inr;
 151
 152         /* Load i particle coords and add shift vector */
 153         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 154                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 155
 156         fix0             = _mm_setzero_ps();
 157         fiy0             = _mm_setzero_ps();
 158         fiz0             = _mm_setzero_ps();
 159         fix1             = _mm_setzero_ps();
 160         fiy1             = _mm_setzero_ps();
 161         fiz1             = _mm_setzero_ps();
 162         fix2             = _mm_setzero_ps();
 163         fiy2             = _mm_setzero_ps();
 164         fiz2             = _mm_setzero_ps();
 165
 166         /* Reset potential sums */
 167         velecsum         = _mm_setzero_ps();
 168         vvdwsum          = _mm_setzero_ps();
 169
 170         /* Start inner kernel loop */
 171         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 172         {
 173
 174             /* Get j neighbor index, and coordinate index */
 175             jnrA             = jjnr[jidx];
 176             jnrB             = jjnr[jidx+1];
 177             jnrC             = jjnr[jidx+2];
 178             jnrD             = jjnr[jidx+3];
 179             j_coord_offsetA  = DIM*jnrA;
 180             j_coord_offsetB  = DIM*jnrB;
 181             j_coord_offsetC  = DIM*jnrC;
 182             j_coord_offsetD  = DIM*jnrD;
 183
 184             /* load j atom coordinates */
 185             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 186                                               x+j_coord_offsetC,x+j_coord_offsetD,
 187                                               &jx0,&jy0,&jz0);
 188
 189             /* Calculate displacement vector */
 190             dx00             = _mm_sub_ps(ix0,jx0);
 191             dy00             = _mm_sub_ps(iy0,jy0);
 192             dz00             = _mm_sub_ps(iz0,jz0);
 193             dx10             = _mm_sub_ps(ix1,jx0);
 194             dy10             = _mm_sub_ps(iy1,jy0);
 195             dz10             = _mm_sub_ps(iz1,jz0);
 196             dx20             = _mm_sub_ps(ix2,jx0);
 197             dy20             = _mm_sub_ps(iy2,jy0);
 198             dz20             = _mm_sub_ps(iz2,jz0);
 199
 200             /* Calculate squared distance and things based on it */
 201             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 202             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 203             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 204
 205             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 206             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 207             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 208
 209             /* Load parameters for j particles */
 210             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 211                                                               charge+jnrC+0,charge+jnrD+0);
 212             vdwjidx0A        = 2*vdwtype[jnrA+0];
 213             vdwjidx0B        = 2*vdwtype[jnrB+0];
 214             vdwjidx0C        = 2*vdwtype[jnrC+0];
 215             vdwjidx0D        = 2*vdwtype[jnrD+0];
 216
 217             /**************************
 218              * CALCULATE INTERACTIONS *
 219              **************************/
 220
 221             r00              = _mm_mul_ps(rsq00,rinv00);
 222
 223             /* Compute parameters for interactions between i and j atoms */
 224             qq00             = _mm_mul_ps(iq0,jq0);
 225             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 226                                          vdwparam+vdwioffset0+vdwjidx0B,
 227                                          vdwparam+vdwioffset0+vdwjidx0C,
 228                                          vdwparam+vdwioffset0+vdwjidx0D,
 229                                          &c6_00,&c12_00);
 230
 231             /* Calculate table index by multiplying r with table scale and truncate to integer */
 232             rt               = _mm_mul_ps(r00,vftabscale);
 233             vfitab           = _mm_cvttps_epi32(rt);
 234             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 235             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 236
 237             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 238             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 239             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 240             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 241             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 242             _MM_TRANSPOSE4_PS(Y,F,G,H);
 243             Heps             = _mm_mul_ps(vfeps,H);
 244             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 245             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 246             velec            = _mm_mul_ps(qq00,VV);
 247             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 248             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 249
 250             /* CUBIC SPLINE TABLE DISPERSION */
 251             vfitab           = _mm_add_epi32(vfitab,ifour);
 252             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 253             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 254             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 255             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 256             _MM_TRANSPOSE4_PS(Y,F,G,H);
 257             Heps             = _mm_mul_ps(vfeps,H);
 258             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 259             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 260             vvdw6            = _mm_mul_ps(c6_00,VV);
 261             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 262             fvdw6            = _mm_mul_ps(c6_00,FF);
 263
 264             /* CUBIC SPLINE TABLE REPULSION */
 265             vfitab           = _mm_add_epi32(vfitab,ifour);
 266             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 267             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 268             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 269             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 270             _MM_TRANSPOSE4_PS(Y,F,G,H);
 271             Heps             = _mm_mul_ps(vfeps,H);
 272             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 273             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 274             vvdw12           = _mm_mul_ps(c12_00,VV);
 275             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 276             fvdw12           = _mm_mul_ps(c12_00,FF);
 277             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 278             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 279
 280             /* Update potential sum for this i atom from the interaction with this j atom. */
 281             velecsum         = _mm_add_ps(velecsum,velec);
 282             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 283
 284             fscal            = _mm_add_ps(felec,fvdw);
 285
 286             /* Calculate temporary vectorial force */
 287             tx               = _mm_mul_ps(fscal,dx00);
 288             ty               = _mm_mul_ps(fscal,dy00);
 289             tz               = _mm_mul_ps(fscal,dz00);
 290
 291             /* Update vectorial force */
 292             fix0             = _mm_add_ps(fix0,tx);
 293             fiy0             = _mm_add_ps(fiy0,ty);
 294             fiz0             = _mm_add_ps(fiz0,tz);
 295
 296             fjptrA             = f+j_coord_offsetA;
 297             fjptrB             = f+j_coord_offsetB;
 298             fjptrC             = f+j_coord_offsetC;
 299             fjptrD             = f+j_coord_offsetD;
 300             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 301
 302             /**************************
 303              * CALCULATE INTERACTIONS *
 304              **************************/
 305
 306             r10              = _mm_mul_ps(rsq10,rinv10);
 307
 308             /* Compute parameters for interactions between i and j atoms */
 309             qq10             = _mm_mul_ps(iq1,jq0);
 310
 311             /* Calculate table index by multiplying r with table scale and truncate to integer */
 312             rt               = _mm_mul_ps(r10,vftabscale);
 313             vfitab           = _mm_cvttps_epi32(rt);
 314             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 315             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 316
 317             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 318             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 319             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 320             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 321             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 322             _MM_TRANSPOSE4_PS(Y,F,G,H);
 323             Heps             = _mm_mul_ps(vfeps,H);
 324             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 325             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 326             velec            = _mm_mul_ps(qq10,VV);
 327             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 328             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 329
 330             /* Update potential sum for this i atom from the interaction with this j atom. */
 331             velecsum         = _mm_add_ps(velecsum,velec);
 332
 333             fscal            = felec;
 334
 335             /* Calculate temporary vectorial force */
 336             tx               = _mm_mul_ps(fscal,dx10);
 337             ty               = _mm_mul_ps(fscal,dy10);
 338             tz               = _mm_mul_ps(fscal,dz10);
 339
 340             /* Update vectorial force */
 341             fix1             = _mm_add_ps(fix1,tx);
 342             fiy1             = _mm_add_ps(fiy1,ty);
 343             fiz1             = _mm_add_ps(fiz1,tz);
 344
 345             fjptrA             = f+j_coord_offsetA;
 346             fjptrB             = f+j_coord_offsetB;
 347             fjptrC             = f+j_coord_offsetC;
 348             fjptrD             = f+j_coord_offsetD;
 349             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             r20              = _mm_mul_ps(rsq20,rinv20);
 356
 357             /* Compute parameters for interactions between i and j atoms */
 358             qq20             = _mm_mul_ps(iq2,jq0);
 359
 360             /* Calculate table index by multiplying r with table scale and truncate to integer */
 361             rt               = _mm_mul_ps(r20,vftabscale);
 362             vfitab           = _mm_cvttps_epi32(rt);
 363             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 364             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 365
 366             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 367             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 368             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 369             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 370             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 371             _MM_TRANSPOSE4_PS(Y,F,G,H);
 372             Heps             = _mm_mul_ps(vfeps,H);
 373             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 374             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 375             velec            = _mm_mul_ps(qq20,VV);
 376             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 377             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
 378
 379             /* Update potential sum for this i atom from the interaction with this j atom. */
 380             velecsum         = _mm_add_ps(velecsum,velec);
 381
 382             fscal            = felec;
 383
 384             /* Calculate temporary vectorial force */
 385             tx               = _mm_mul_ps(fscal,dx20);
 386             ty               = _mm_mul_ps(fscal,dy20);
 387             tz               = _mm_mul_ps(fscal,dz20);
 388
 389             /* Update vectorial force */
 390             fix2             = _mm_add_ps(fix2,tx);
 391             fiy2             = _mm_add_ps(fiy2,ty);
 392             fiz2             = _mm_add_ps(fiz2,tz);
 393
 394             fjptrA             = f+j_coord_offsetA;
 395             fjptrB             = f+j_coord_offsetB;
 396             fjptrC             = f+j_coord_offsetC;
 397             fjptrD             = f+j_coord_offsetD;
 398             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 399
 400             /* Inner loop uses 159 flops */
 401         }
 402
 403         if(jidx<j_index_end)
 404         {
 405
 406             /* Get j neighbor index, and coordinate index */
 407             jnrlistA         = jjnr[jidx];
 408             jnrlistB         = jjnr[jidx+1];
 409             jnrlistC         = jjnr[jidx+2];
 410             jnrlistD         = jjnr[jidx+3];
 411             /* Sign of each element will be negative for non-real atoms.
 412              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 413              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 414              */
 415             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 416             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 417             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 418             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 419             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 420             j_coord_offsetA  = DIM*jnrA;
 421             j_coord_offsetB  = DIM*jnrB;
 422             j_coord_offsetC  = DIM*jnrC;
 423             j_coord_offsetD  = DIM*jnrD;
 424
 425             /* load j atom coordinates */
 426             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 427                                               x+j_coord_offsetC,x+j_coord_offsetD,
 428                                               &jx0,&jy0,&jz0);
 429
 430             /* Calculate displacement vector */
 431             dx00             = _mm_sub_ps(ix0,jx0);
 432             dy00             = _mm_sub_ps(iy0,jy0);
 433             dz00             = _mm_sub_ps(iz0,jz0);
 434             dx10             = _mm_sub_ps(ix1,jx0);
 435             dy10             = _mm_sub_ps(iy1,jy0);
 436             dz10             = _mm_sub_ps(iz1,jz0);
 437             dx20             = _mm_sub_ps(ix2,jx0);
 438             dy20             = _mm_sub_ps(iy2,jy0);
 439             dz20             = _mm_sub_ps(iz2,jz0);
 440
 441             /* Calculate squared distance and things based on it */
 442             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 443             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 444             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 445
 446             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 447             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 448             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 449
 450             /* Load parameters for j particles */
 451             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 452                                                               charge+jnrC+0,charge+jnrD+0);
 453             vdwjidx0A        = 2*vdwtype[jnrA+0];
 454             vdwjidx0B        = 2*vdwtype[jnrB+0];
 455             vdwjidx0C        = 2*vdwtype[jnrC+0];
 456             vdwjidx0D        = 2*vdwtype[jnrD+0];
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             r00              = _mm_mul_ps(rsq00,rinv00);
 463             r00              = _mm_andnot_ps(dummy_mask,r00);
 464
 465             /* Compute parameters for interactions between i and j atoms */
 466             qq00             = _mm_mul_ps(iq0,jq0);
 467             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 468                                          vdwparam+vdwioffset0+vdwjidx0B,
 469                                          vdwparam+vdwioffset0+vdwjidx0C,
 470                                          vdwparam+vdwioffset0+vdwjidx0D,
 471                                          &c6_00,&c12_00);
 472
 473             /* Calculate table index by multiplying r with table scale and truncate to integer */
 474             rt               = _mm_mul_ps(r00,vftabscale);
 475             vfitab           = _mm_cvttps_epi32(rt);
 476             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 477             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 478
 479             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 480             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 481             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 482             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 483             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 484             _MM_TRANSPOSE4_PS(Y,F,G,H);
 485             Heps             = _mm_mul_ps(vfeps,H);
 486             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 487             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 488             velec            = _mm_mul_ps(qq00,VV);
 489             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 490             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 491
 492             /* CUBIC SPLINE TABLE DISPERSION */
 493             vfitab           = _mm_add_epi32(vfitab,ifour);
 494             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 495             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 496             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 497             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 498             _MM_TRANSPOSE4_PS(Y,F,G,H);
 499             Heps             = _mm_mul_ps(vfeps,H);
 500             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 501             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 502             vvdw6            = _mm_mul_ps(c6_00,VV);
 503             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 504             fvdw6            = _mm_mul_ps(c6_00,FF);
 505
 506             /* CUBIC SPLINE TABLE REPULSION */
 507             vfitab           = _mm_add_epi32(vfitab,ifour);
 508             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 509             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 510             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 511             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 512             _MM_TRANSPOSE4_PS(Y,F,G,H);
 513             Heps             = _mm_mul_ps(vfeps,H);
 514             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 515             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 516             vvdw12           = _mm_mul_ps(c12_00,VV);
 517             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 518             fvdw12           = _mm_mul_ps(c12_00,FF);
 519             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 520             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 521
 522             /* Update potential sum for this i atom from the interaction with this j atom. */
 523             velec            = _mm_andnot_ps(dummy_mask,velec);
 524             velecsum         = _mm_add_ps(velecsum,velec);
 525             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 526             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 527
 528             fscal            = _mm_add_ps(felec,fvdw);
 529
 530             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 531
 532             /* Calculate temporary vectorial force */
 533             tx               = _mm_mul_ps(fscal,dx00);
 534             ty               = _mm_mul_ps(fscal,dy00);
 535             tz               = _mm_mul_ps(fscal,dz00);
 536
 537             /* Update vectorial force */
 538             fix0             = _mm_add_ps(fix0,tx);
 539             fiy0             = _mm_add_ps(fiy0,ty);
 540             fiz0             = _mm_add_ps(fiz0,tz);
 541
 542             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 543             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 544             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 545             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 546             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 547
 548             /**************************
 549              * CALCULATE INTERACTIONS *
 550              **************************/
 551
 552             r10              = _mm_mul_ps(rsq10,rinv10);
 553             r10              = _mm_andnot_ps(dummy_mask,r10);
 554
 555             /* Compute parameters for interactions between i and j atoms */
 556             qq10             = _mm_mul_ps(iq1,jq0);
 557
 558             /* Calculate table index by multiplying r with table scale and truncate to integer */
 559             rt               = _mm_mul_ps(r10,vftabscale);
 560             vfitab           = _mm_cvttps_epi32(rt);
 561             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 562             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 563
 564             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 565             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 566             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 567             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 568             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 569             _MM_TRANSPOSE4_PS(Y,F,G,H);
 570             Heps             = _mm_mul_ps(vfeps,H);
 571             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 572             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 573             velec            = _mm_mul_ps(qq10,VV);
 574             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 575             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 576
 577             /* Update potential sum for this i atom from the interaction with this j atom. */
 578             velec            = _mm_andnot_ps(dummy_mask,velec);
 579             velecsum         = _mm_add_ps(velecsum,velec);
 580
 581             fscal            = felec;
 582
 583             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = _mm_mul_ps(fscal,dx10);
 587             ty               = _mm_mul_ps(fscal,dy10);
 588             tz               = _mm_mul_ps(fscal,dz10);
 589
 590             /* Update vectorial force */
 591             fix1             = _mm_add_ps(fix1,tx);
 592             fiy1             = _mm_add_ps(fiy1,ty);
 593             fiz1             = _mm_add_ps(fiz1,tz);
 594
 595             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 596             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 597             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 598             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 599             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             r20              = _mm_mul_ps(rsq20,rinv20);
 606             r20              = _mm_andnot_ps(dummy_mask,r20);
 607
 608             /* Compute parameters for interactions between i and j atoms */
 609             qq20             = _mm_mul_ps(iq2,jq0);
 610
 611             /* Calculate table index by multiplying r with table scale and truncate to integer */
 612             rt               = _mm_mul_ps(r20,vftabscale);
 613             vfitab           = _mm_cvttps_epi32(rt);
 614             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 615             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 616
 617             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 618             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 619             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 620             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 621             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 622             _MM_TRANSPOSE4_PS(Y,F,G,H);
 623             Heps             = _mm_mul_ps(vfeps,H);
 624             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 625             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 626             velec            = _mm_mul_ps(qq20,VV);
 627             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 628             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
 629
 630             /* Update potential sum for this i atom from the interaction with this j atom. */
 631             velec            = _mm_andnot_ps(dummy_mask,velec);
 632             velecsum         = _mm_add_ps(velecsum,velec);
 633
 634             fscal            = felec;
 635
 636             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 637
 638             /* Calculate temporary vectorial force */
 639             tx               = _mm_mul_ps(fscal,dx20);
 640             ty               = _mm_mul_ps(fscal,dy20);
 641             tz               = _mm_mul_ps(fscal,dz20);
 642
 643             /* Update vectorial force */
 644             fix2             = _mm_add_ps(fix2,tx);
 645             fiy2             = _mm_add_ps(fiy2,ty);
 646             fiz2             = _mm_add_ps(fiz2,tz);
 647
 648             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 649             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 650             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 651             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 652             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 653
 654             /* Inner loop uses 162 flops */
 655         }
 656
 657         /* End of innermost loop */
 658
 659         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 660                                               f+i_coord_offset,fshift+i_shift_offset);
 661
 662         ggid                        = gid[iidx];
 663         /* Update potential energies */
 664         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 665         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 666
 667         /* Increment number of inner iterations */
 668         inneriter                  += j_index_end - j_index_start;
 669
 670         /* Outer loop uses 20 flops */
 671     }
 672
 673     /* Increment number of outer iterations */
 674     outeriter        += nri;
 675
 676     /* Update outer/inner flops */
 677
 678     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*162);
 679 }
 680 /*
 681  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_single
 682  * Electrostatics interaction: CubicSplineTable
 683  * VdW interaction:            CubicSplineTable
 684  * Geometry:                   Water3-Particle
 685  * Calculate force/pot:        Force
 686  */
 687 void
 688 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_single
 689                     (t_nblist * gmx_restrict                nlist,
 690                      rvec * gmx_restrict                    xx,
 691                      rvec * gmx_restrict                    ff,
 692                      t_forcerec * gmx_restrict              fr,
 693                      t_mdatoms * gmx_restrict               mdatoms,
 694                      nb_kernel_data_t * gmx_restrict        kernel_data,
 695                      t_nrnb * gmx_restrict                  nrnb)
 696 {
 697     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 698      * just 0 for non-waters.
 699      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 700      * jnr indices corresponding to data put in the four positions in the SIMD register.
 701      */
 702     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 703     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 704     int              jnrA,jnrB,jnrC,jnrD;
 705     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 706     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 707     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 708     real             rcutoff_scalar;
 709     real             *shiftvec,*fshift,*x,*f;
 710     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 711     real             scratch[4*DIM];
 712     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 713     int              vdwioffset0;
 714     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 715     int              vdwioffset1;
 716     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 717     int              vdwioffset2;
 718     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 719     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 720     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 721     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 722     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 723     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 724     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 725     real             *charge;
 726     int              nvdwtype;
 727     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 728     int              *vdwtype;
 729     real             *vdwparam;
 730     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 731     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 732     __m128i          vfitab;
 733     __m128i          ifour       = _mm_set1_epi32(4);
 734     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 735     real             *vftab;
 736     __m128           dummy_mask,cutoff_mask;
 737     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 738     __m128           one     = _mm_set1_ps(1.0);
 739     __m128           two     = _mm_set1_ps(2.0);
 740     x                = xx[0];
 741     f                = ff[0];
 742
 743     nri              = nlist->nri;
 744     iinr             = nlist->iinr;
 745     jindex           = nlist->jindex;
 746     jjnr             = nlist->jjnr;
 747     shiftidx         = nlist->shift;
 748     gid              = nlist->gid;
 749     shiftvec         = fr->shift_vec[0];
 750     fshift           = fr->fshift[0];
 751     facel            = _mm_set1_ps(fr->epsfac);
 752     charge           = mdatoms->chargeA;
 753     nvdwtype         = fr->ntype;
 754     vdwparam         = fr->nbfp;
 755     vdwtype          = mdatoms->typeA;
 756
 757     vftab            = kernel_data->table_elec_vdw->data;
 758     vftabscale       = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
 759
 760     /* Setup water-specific parameters */
 761     inr              = nlist->iinr[0];
 762     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 763     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 764     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 765     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 766
 767     /* Avoid stupid compiler warnings */
 768     jnrA = jnrB = jnrC = jnrD = 0;
 769     j_coord_offsetA = 0;
 770     j_coord_offsetB = 0;
 771     j_coord_offsetC = 0;
 772     j_coord_offsetD = 0;
 773
 774     outeriter        = 0;
 775     inneriter        = 0;
 776
 777     for(iidx=0;iidx<4*DIM;iidx++)
 778     {
 779         scratch[iidx] = 0.0;
 780     }
 781
 782     /* Start outer loop over neighborlists */
 783     for(iidx=0; iidx<nri; iidx++)
 784     {
 785         /* Load shift vector for this list */
 786         i_shift_offset   = DIM*shiftidx[iidx];
 787
 788         /* Load limits for loop over neighbors */
 789         j_index_start    = jindex[iidx];
 790         j_index_end      = jindex[iidx+1];
 791
 792         /* Get outer coordinate index */
 793         inr              = iinr[iidx];
 794         i_coord_offset   = DIM*inr;
 795
 796         /* Load i particle coords and add shift vector */
 797         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 798                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 799
 800         fix0             = _mm_setzero_ps();
 801         fiy0             = _mm_setzero_ps();
 802         fiz0             = _mm_setzero_ps();
 803         fix1             = _mm_setzero_ps();
 804         fiy1             = _mm_setzero_ps();
 805         fiz1             = _mm_setzero_ps();
 806         fix2             = _mm_setzero_ps();
 807         fiy2             = _mm_setzero_ps();
 808         fiz2             = _mm_setzero_ps();
 809
 810         /* Start inner kernel loop */
 811         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 812         {
 813
 814             /* Get j neighbor index, and coordinate index */
 815             jnrA             = jjnr[jidx];
 816             jnrB             = jjnr[jidx+1];
 817             jnrC             = jjnr[jidx+2];
 818             jnrD             = jjnr[jidx+3];
 819             j_coord_offsetA  = DIM*jnrA;
 820             j_coord_offsetB  = DIM*jnrB;
 821             j_coord_offsetC  = DIM*jnrC;
 822             j_coord_offsetD  = DIM*jnrD;
 823
 824             /* load j atom coordinates */
 825             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 826                                               x+j_coord_offsetC,x+j_coord_offsetD,
 827                                               &jx0,&jy0,&jz0);
 828
 829             /* Calculate displacement vector */
 830             dx00             = _mm_sub_ps(ix0,jx0);
 831             dy00             = _mm_sub_ps(iy0,jy0);
 832             dz00             = _mm_sub_ps(iz0,jz0);
 833             dx10             = _mm_sub_ps(ix1,jx0);
 834             dy10             = _mm_sub_ps(iy1,jy0);
 835             dz10             = _mm_sub_ps(iz1,jz0);
 836             dx20             = _mm_sub_ps(ix2,jx0);
 837             dy20             = _mm_sub_ps(iy2,jy0);
 838             dz20             = _mm_sub_ps(iz2,jz0);
 839
 840             /* Calculate squared distance and things based on it */
 841             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 842             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 843             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 844
 845             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 846             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 847             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 848
 849             /* Load parameters for j particles */
 850             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 851                                                               charge+jnrC+0,charge+jnrD+0);
 852             vdwjidx0A        = 2*vdwtype[jnrA+0];
 853             vdwjidx0B        = 2*vdwtype[jnrB+0];
 854             vdwjidx0C        = 2*vdwtype[jnrC+0];
 855             vdwjidx0D        = 2*vdwtype[jnrD+0];
 856
 857             /**************************
 858              * CALCULATE INTERACTIONS *
 859              **************************/
 860
 861             r00              = _mm_mul_ps(rsq00,rinv00);
 862
 863             /* Compute parameters for interactions between i and j atoms */
 864             qq00             = _mm_mul_ps(iq0,jq0);
 865             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 866                                          vdwparam+vdwioffset0+vdwjidx0B,
 867                                          vdwparam+vdwioffset0+vdwjidx0C,
 868                                          vdwparam+vdwioffset0+vdwjidx0D,
 869                                          &c6_00,&c12_00);
 870
 871             /* Calculate table index by multiplying r with table scale and truncate to integer */
 872             rt               = _mm_mul_ps(r00,vftabscale);
 873             vfitab           = _mm_cvttps_epi32(rt);
 874             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 875             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 876
 877             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 878             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 879             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 880             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 881             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 882             _MM_TRANSPOSE4_PS(Y,F,G,H);
 883             Heps             = _mm_mul_ps(vfeps,H);
 884             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 885             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 886             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 887
 888             /* CUBIC SPLINE TABLE DISPERSION */
 889             vfitab           = _mm_add_epi32(vfitab,ifour);
 890             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 891             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 892             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 893             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 894             _MM_TRANSPOSE4_PS(Y,F,G,H);
 895             Heps             = _mm_mul_ps(vfeps,H);
 896             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 897             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 898             fvdw6            = _mm_mul_ps(c6_00,FF);
 899
 900             /* CUBIC SPLINE TABLE REPULSION */
 901             vfitab           = _mm_add_epi32(vfitab,ifour);
 902             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 903             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 904             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 905             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 906             _MM_TRANSPOSE4_PS(Y,F,G,H);
 907             Heps             = _mm_mul_ps(vfeps,H);
 908             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 909             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 910             fvdw12           = _mm_mul_ps(c12_00,FF);
 911             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 912
 913             fscal            = _mm_add_ps(felec,fvdw);
 914
 915             /* Calculate temporary vectorial force */
 916             tx               = _mm_mul_ps(fscal,dx00);
 917             ty               = _mm_mul_ps(fscal,dy00);
 918             tz               = _mm_mul_ps(fscal,dz00);
 919
 920             /* Update vectorial force */
 921             fix0             = _mm_add_ps(fix0,tx);
 922             fiy0             = _mm_add_ps(fiy0,ty);
 923             fiz0             = _mm_add_ps(fiz0,tz);
 924
 925             fjptrA             = f+j_coord_offsetA;
 926             fjptrB             = f+j_coord_offsetB;
 927             fjptrC             = f+j_coord_offsetC;
 928             fjptrD             = f+j_coord_offsetD;
 929             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 930
 931             /**************************
 932              * CALCULATE INTERACTIONS *
 933              **************************/
 934
 935             r10              = _mm_mul_ps(rsq10,rinv10);
 936
 937             /* Compute parameters for interactions between i and j atoms */
 938             qq10             = _mm_mul_ps(iq1,jq0);
 939
 940             /* Calculate table index by multiplying r with table scale and truncate to integer */
 941             rt               = _mm_mul_ps(r10,vftabscale);
 942             vfitab           = _mm_cvttps_epi32(rt);
 943             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 944             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 945
 946             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 947             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 948             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 949             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 950             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 951             _MM_TRANSPOSE4_PS(Y,F,G,H);
 952             Heps             = _mm_mul_ps(vfeps,H);
 953             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 954             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 955             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 956
 957             fscal            = felec;
 958
 959             /* Calculate temporary vectorial force */
 960             tx               = _mm_mul_ps(fscal,dx10);
 961             ty               = _mm_mul_ps(fscal,dy10);
 962             tz               = _mm_mul_ps(fscal,dz10);
 963
 964             /* Update vectorial force */
 965             fix1             = _mm_add_ps(fix1,tx);
 966             fiy1             = _mm_add_ps(fiy1,ty);
 967             fiz1             = _mm_add_ps(fiz1,tz);
 968
 969             fjptrA             = f+j_coord_offsetA;
 970             fjptrB             = f+j_coord_offsetB;
 971             fjptrC             = f+j_coord_offsetC;
 972             fjptrD             = f+j_coord_offsetD;
 973             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 974
 975             /**************************
 976              * CALCULATE INTERACTIONS *
 977              **************************/
 978
 979             r20              = _mm_mul_ps(rsq20,rinv20);
 980
 981             /* Compute parameters for interactions between i and j atoms */
 982             qq20             = _mm_mul_ps(iq2,jq0);
 983
 984             /* Calculate table index by multiplying r with table scale and truncate to integer */
 985             rt               = _mm_mul_ps(r20,vftabscale);
 986             vfitab           = _mm_cvttps_epi32(rt);
 987             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 988             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 989
 990             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 991             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 992             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 993             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 994             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 995             _MM_TRANSPOSE4_PS(Y,F,G,H);
 996             Heps             = _mm_mul_ps(vfeps,H);
 997             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 998             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 999             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1000
1001             fscal            = felec;
1002
1003             /* Calculate temporary vectorial force */
1004             tx               = _mm_mul_ps(fscal,dx20);
1005             ty               = _mm_mul_ps(fscal,dy20);
1006             tz               = _mm_mul_ps(fscal,dz20);
1007
1008             /* Update vectorial force */
1009             fix2             = _mm_add_ps(fix2,tx);
1010             fiy2             = _mm_add_ps(fiy2,ty);
1011             fiz2             = _mm_add_ps(fiz2,tz);
1012
1013             fjptrA             = f+j_coord_offsetA;
1014             fjptrB             = f+j_coord_offsetB;
1015             fjptrC             = f+j_coord_offsetC;
1016             fjptrD             = f+j_coord_offsetD;
1017             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1018
1019             /* Inner loop uses 139 flops */
1020         }
1021
1022         if(jidx<j_index_end)
1023         {
1024
1025             /* Get j neighbor index, and coordinate index */
1026             jnrlistA         = jjnr[jidx];
1027             jnrlistB         = jjnr[jidx+1];
1028             jnrlistC         = jjnr[jidx+2];
1029             jnrlistD         = jjnr[jidx+3];
1030             /* Sign of each element will be negative for non-real atoms.
1031              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1032              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1033              */
1034             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1035             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1036             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1037             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1038             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1039             j_coord_offsetA  = DIM*jnrA;
1040             j_coord_offsetB  = DIM*jnrB;
1041             j_coord_offsetC  = DIM*jnrC;
1042             j_coord_offsetD  = DIM*jnrD;
1043
1044             /* load j atom coordinates */
1045             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1046                                               x+j_coord_offsetC,x+j_coord_offsetD,
1047                                               &jx0,&jy0,&jz0);
1048
1049             /* Calculate displacement vector */
1050             dx00             = _mm_sub_ps(ix0,jx0);
1051             dy00             = _mm_sub_ps(iy0,jy0);
1052             dz00             = _mm_sub_ps(iz0,jz0);
1053             dx10             = _mm_sub_ps(ix1,jx0);
1054             dy10             = _mm_sub_ps(iy1,jy0);
1055             dz10             = _mm_sub_ps(iz1,jz0);
1056             dx20             = _mm_sub_ps(ix2,jx0);
1057             dy20             = _mm_sub_ps(iy2,jy0);
1058             dz20             = _mm_sub_ps(iz2,jz0);
1059
1060             /* Calculate squared distance and things based on it */
1061             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1062             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1063             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1064
1065             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1066             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1067             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1068
1069             /* Load parameters for j particles */
1070             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1071                                                               charge+jnrC+0,charge+jnrD+0);
1072             vdwjidx0A        = 2*vdwtype[jnrA+0];
1073             vdwjidx0B        = 2*vdwtype[jnrB+0];
1074             vdwjidx0C        = 2*vdwtype[jnrC+0];
1075             vdwjidx0D        = 2*vdwtype[jnrD+0];
1076
1077             /**************************
1078              * CALCULATE INTERACTIONS *
1079              **************************/
1080
1081             r00              = _mm_mul_ps(rsq00,rinv00);
1082             r00              = _mm_andnot_ps(dummy_mask,r00);
1083
1084             /* Compute parameters for interactions between i and j atoms */
1085             qq00             = _mm_mul_ps(iq0,jq0);
1086             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1087                                          vdwparam+vdwioffset0+vdwjidx0B,
1088                                          vdwparam+vdwioffset0+vdwjidx0C,
1089                                          vdwparam+vdwioffset0+vdwjidx0D,
1090                                          &c6_00,&c12_00);
1091
1092             /* Calculate table index by multiplying r with table scale and truncate to integer */
1093             rt               = _mm_mul_ps(r00,vftabscale);
1094             vfitab           = _mm_cvttps_epi32(rt);
1095             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1096             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1097
1098             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1099             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1100             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1101             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1102             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1103             _MM_TRANSPOSE4_PS(Y,F,G,H);
1104             Heps             = _mm_mul_ps(vfeps,H);
1105             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1106             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1107             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1108
1109             /* CUBIC SPLINE TABLE DISPERSION */
1110             vfitab           = _mm_add_epi32(vfitab,ifour);
1111             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1112             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1113             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1114             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1115             _MM_TRANSPOSE4_PS(Y,F,G,H);
1116             Heps             = _mm_mul_ps(vfeps,H);
1117             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1118             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1119             fvdw6            = _mm_mul_ps(c6_00,FF);
1120
1121             /* CUBIC SPLINE TABLE REPULSION */
1122             vfitab           = _mm_add_epi32(vfitab,ifour);
1123             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1124             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1125             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1126             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1127             _MM_TRANSPOSE4_PS(Y,F,G,H);
1128             Heps             = _mm_mul_ps(vfeps,H);
1129             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1130             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1131             fvdw12           = _mm_mul_ps(c12_00,FF);
1132             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1133
1134             fscal            = _mm_add_ps(felec,fvdw);
1135
1136             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1137
1138             /* Calculate temporary vectorial force */
1139             tx               = _mm_mul_ps(fscal,dx00);
1140             ty               = _mm_mul_ps(fscal,dy00);
1141             tz               = _mm_mul_ps(fscal,dz00);
1142
1143             /* Update vectorial force */
1144             fix0             = _mm_add_ps(fix0,tx);
1145             fiy0             = _mm_add_ps(fiy0,ty);
1146             fiz0             = _mm_add_ps(fiz0,tz);
1147
1148             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1149             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1150             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1151             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1152             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1153
1154             /**************************
1155              * CALCULATE INTERACTIONS *
1156              **************************/
1157
1158             r10              = _mm_mul_ps(rsq10,rinv10);
1159             r10              = _mm_andnot_ps(dummy_mask,r10);
1160
1161             /* Compute parameters for interactions between i and j atoms */
1162             qq10             = _mm_mul_ps(iq1,jq0);
1163
1164             /* Calculate table index by multiplying r with table scale and truncate to integer */
1165             rt               = _mm_mul_ps(r10,vftabscale);
1166             vfitab           = _mm_cvttps_epi32(rt);
1167             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1168             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1169
1170             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1171             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1172             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1173             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1174             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1175             _MM_TRANSPOSE4_PS(Y,F,G,H);
1176             Heps             = _mm_mul_ps(vfeps,H);
1177             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1178             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1179             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1180
1181             fscal            = felec;
1182
1183             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1184
1185             /* Calculate temporary vectorial force */
1186             tx               = _mm_mul_ps(fscal,dx10);
1187             ty               = _mm_mul_ps(fscal,dy10);
1188             tz               = _mm_mul_ps(fscal,dz10);
1189
1190             /* Update vectorial force */
1191             fix1             = _mm_add_ps(fix1,tx);
1192             fiy1             = _mm_add_ps(fiy1,ty);
1193             fiz1             = _mm_add_ps(fiz1,tz);
1194
1195             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1196             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1197             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1198             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1199             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1200
1201             /**************************
1202              * CALCULATE INTERACTIONS *
1203              **************************/
1204
1205             r20              = _mm_mul_ps(rsq20,rinv20);
1206             r20              = _mm_andnot_ps(dummy_mask,r20);
1207
1208             /* Compute parameters for interactions between i and j atoms */
1209             qq20             = _mm_mul_ps(iq2,jq0);
1210
1211             /* Calculate table index by multiplying r with table scale and truncate to integer */
1212             rt               = _mm_mul_ps(r20,vftabscale);
1213             vfitab           = _mm_cvttps_epi32(rt);
1214             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1215             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1216
1217             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1218             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1219             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1220             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1221             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1222             _MM_TRANSPOSE4_PS(Y,F,G,H);
1223             Heps             = _mm_mul_ps(vfeps,H);
1224             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1225             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1226             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1227
1228             fscal            = felec;
1229
1230             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1231
1232             /* Calculate temporary vectorial force */
1233             tx               = _mm_mul_ps(fscal,dx20);
1234             ty               = _mm_mul_ps(fscal,dy20);
1235             tz               = _mm_mul_ps(fscal,dz20);
1236
1237             /* Update vectorial force */
1238             fix2             = _mm_add_ps(fix2,tx);
1239             fiy2             = _mm_add_ps(fiy2,ty);
1240             fiz2             = _mm_add_ps(fiz2,tz);
1241
1242             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1243             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1244             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1245             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1246             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1247
1248             /* Inner loop uses 142 flops */
1249         }
1250
1251         /* End of innermost loop */
1252
1253         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1254                                               f+i_coord_offset,fshift+i_shift_offset);
1255
1256         /* Increment number of inner iterations */
1257         inneriter                  += j_index_end - j_index_start;
1258
1259         /* Outer loop uses 18 flops */
1260     }
1261
1262     /* Increment number of outer iterations */
1263     outeriter        += nri;
1264
1265     /* Update outer/inner flops */
1266
1267     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*142);
1268 }