src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwCSTab_GeomP1P1_sse4_1_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
  34 #include "kernelutil_x86_sse4_1_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_sse4_1_single
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_sse4_1_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              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  72     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  73     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  74     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  75     real             *charge;
  76     int              nvdwtype;
  77     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  78     int              *vdwtype;
  79     real             *vdwparam;
  80     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  81     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  82     __m128i          vfitab;
  83     __m128i          ifour       = _mm_set1_epi32(4);
  84     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  85     real             *vftab;
  86     __m128i          ewitab;
  87     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  88     real             *ewtab;
  89     __m128           dummy_mask,cutoff_mask;
  90     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  91     __m128           one     = _mm_set1_ps(1.0);
  92     __m128           two     = _mm_set1_ps(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_ps(fr->epsfac);
 105     charge           = mdatoms->chargeA;
 106     nvdwtype         = fr->ntype;
 107     vdwparam         = fr->nbfp;
 108     vdwtype          = mdatoms->typeA;
 109
 110     vftab            = kernel_data->table_vdw->data;
 111     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 112
 113     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 114     ewtab            = fr->ic->tabq_coul_FDV0;
 115     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 116     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 117
 118     /* Avoid stupid compiler warnings */
 119     jnrA = jnrB = jnrC = jnrD = 0;
 120     j_coord_offsetA = 0;
 121     j_coord_offsetB = 0;
 122     j_coord_offsetC = 0;
 123     j_coord_offsetD = 0;
 124
 125     outeriter        = 0;
 126     inneriter        = 0;
 127
 128     for(iidx=0;iidx<4*DIM;iidx++)
 129     {
 130         scratch[iidx] = 0.0;
 131     }
 132
 133     /* Start outer loop over neighborlists */
 134     for(iidx=0; iidx<nri; iidx++)
 135     {
 136         /* Load shift vector for this list */
 137         i_shift_offset   = DIM*shiftidx[iidx];
 138
 139         /* Load limits for loop over neighbors */
 140         j_index_start    = jindex[iidx];
 141         j_index_end      = jindex[iidx+1];
 142
 143         /* Get outer coordinate index */
 144         inr              = iinr[iidx];
 145         i_coord_offset   = DIM*inr;
 146
 147         /* Load i particle coords and add shift vector */
 148         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 149
 150         fix0             = _mm_setzero_ps();
 151         fiy0             = _mm_setzero_ps();
 152         fiz0             = _mm_setzero_ps();
 153
 154         /* Load parameters for i particles */
 155         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 156         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 157
 158         /* Reset potential sums */
 159         velecsum         = _mm_setzero_ps();
 160         vvdwsum          = _mm_setzero_ps();
 161
 162         /* Start inner kernel loop */
 163         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 164         {
 165
 166             /* Get j neighbor index, and coordinate index */
 167             jnrA             = jjnr[jidx];
 168             jnrB             = jjnr[jidx+1];
 169             jnrC             = jjnr[jidx+2];
 170             jnrD             = jjnr[jidx+3];
 171             j_coord_offsetA  = DIM*jnrA;
 172             j_coord_offsetB  = DIM*jnrB;
 173             j_coord_offsetC  = DIM*jnrC;
 174             j_coord_offsetD  = DIM*jnrD;
 175
 176             /* load j atom coordinates */
 177             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 178                                               x+j_coord_offsetC,x+j_coord_offsetD,
 179                                               &jx0,&jy0,&jz0);
 180
 181             /* Calculate displacement vector */
 182             dx00             = _mm_sub_ps(ix0,jx0);
 183             dy00             = _mm_sub_ps(iy0,jy0);
 184             dz00             = _mm_sub_ps(iz0,jz0);
 185
 186             /* Calculate squared distance and things based on it */
 187             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 188
 189             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 190
 191             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 192
 193             /* Load parameters for j particles */
 194             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 195                                                               charge+jnrC+0,charge+jnrD+0);
 196             vdwjidx0A        = 2*vdwtype[jnrA+0];
 197             vdwjidx0B        = 2*vdwtype[jnrB+0];
 198             vdwjidx0C        = 2*vdwtype[jnrC+0];
 199             vdwjidx0D        = 2*vdwtype[jnrD+0];
 200
 201             /**************************
 202              * CALCULATE INTERACTIONS *
 203              **************************/
 204
 205             r00              = _mm_mul_ps(rsq00,rinv00);
 206
 207             /* Compute parameters for interactions between i and j atoms */
 208             qq00             = _mm_mul_ps(iq0,jq0);
 209             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 210                                          vdwparam+vdwioffset0+vdwjidx0B,
 211                                          vdwparam+vdwioffset0+vdwjidx0C,
 212                                          vdwparam+vdwioffset0+vdwjidx0D,
 213                                          &c6_00,&c12_00);
 214
 215             /* Calculate table index by multiplying r with table scale and truncate to integer */
 216             rt               = _mm_mul_ps(r00,vftabscale);
 217             vfitab           = _mm_cvttps_epi32(rt);
 218             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 219             vfitab           = _mm_slli_epi32(vfitab,3);
 220
 221             /* EWALD ELECTROSTATICS */
 222
 223             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 224             ewrt             = _mm_mul_ps(r00,ewtabscale);
 225             ewitab           = _mm_cvttps_epi32(ewrt);
 226             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 227             ewitab           = _mm_slli_epi32(ewitab,2);
 228             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 229             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 230             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 231             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 232             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 233             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 234             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 235             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 236             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 237
 238             /* CUBIC SPLINE TABLE DISPERSION */
 239             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 240             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 241             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 242             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 243             _MM_TRANSPOSE4_PS(Y,F,G,H);
 244             Heps             = _mm_mul_ps(vfeps,H);
 245             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 246             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 247             vvdw6            = _mm_mul_ps(c6_00,VV);
 248             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 249             fvdw6            = _mm_mul_ps(c6_00,FF);
 250
 251             /* CUBIC SPLINE TABLE REPULSION */
 252             vfitab           = _mm_add_epi32(vfitab,ifour);
 253             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 254             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 255             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 256             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 257             _MM_TRANSPOSE4_PS(Y,F,G,H);
 258             Heps             = _mm_mul_ps(vfeps,H);
 259             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 260             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 261             vvdw12           = _mm_mul_ps(c12_00,VV);
 262             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 263             fvdw12           = _mm_mul_ps(c12_00,FF);
 264             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 265             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 266
 267             /* Update potential sum for this i atom from the interaction with this j atom. */
 268             velecsum         = _mm_add_ps(velecsum,velec);
 269             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 270
 271             fscal            = _mm_add_ps(felec,fvdw);
 272
 273             /* Calculate temporary vectorial force */
 274             tx               = _mm_mul_ps(fscal,dx00);
 275             ty               = _mm_mul_ps(fscal,dy00);
 276             tz               = _mm_mul_ps(fscal,dz00);
 277
 278             /* Update vectorial force */
 279             fix0             = _mm_add_ps(fix0,tx);
 280             fiy0             = _mm_add_ps(fiy0,ty);
 281             fiz0             = _mm_add_ps(fiz0,tz);
 282
 283             fjptrA             = f+j_coord_offsetA;
 284             fjptrB             = f+j_coord_offsetB;
 285             fjptrC             = f+j_coord_offsetC;
 286             fjptrD             = f+j_coord_offsetD;
 287             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 288
 289             /* Inner loop uses 75 flops */
 290         }
 291
 292         if(jidx<j_index_end)
 293         {
 294
 295             /* Get j neighbor index, and coordinate index */
 296             jnrlistA         = jjnr[jidx];
 297             jnrlistB         = jjnr[jidx+1];
 298             jnrlistC         = jjnr[jidx+2];
 299             jnrlistD         = jjnr[jidx+3];
 300             /* Sign of each element will be negative for non-real atoms.
 301              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 302              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 303              */
 304             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 305             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 306             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 307             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 308             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 309             j_coord_offsetA  = DIM*jnrA;
 310             j_coord_offsetB  = DIM*jnrB;
 311             j_coord_offsetC  = DIM*jnrC;
 312             j_coord_offsetD  = DIM*jnrD;
 313
 314             /* load j atom coordinates */
 315             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 316                                               x+j_coord_offsetC,x+j_coord_offsetD,
 317                                               &jx0,&jy0,&jz0);
 318
 319             /* Calculate displacement vector */
 320             dx00             = _mm_sub_ps(ix0,jx0);
 321             dy00             = _mm_sub_ps(iy0,jy0);
 322             dz00             = _mm_sub_ps(iz0,jz0);
 323
 324             /* Calculate squared distance and things based on it */
 325             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 326
 327             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 328
 329             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 330
 331             /* Load parameters for j particles */
 332             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 333                                                               charge+jnrC+0,charge+jnrD+0);
 334             vdwjidx0A        = 2*vdwtype[jnrA+0];
 335             vdwjidx0B        = 2*vdwtype[jnrB+0];
 336             vdwjidx0C        = 2*vdwtype[jnrC+0];
 337             vdwjidx0D        = 2*vdwtype[jnrD+0];
 338
 339             /**************************
 340              * CALCULATE INTERACTIONS *
 341              **************************/
 342
 343             r00              = _mm_mul_ps(rsq00,rinv00);
 344             r00              = _mm_andnot_ps(dummy_mask,r00);
 345
 346             /* Compute parameters for interactions between i and j atoms */
 347             qq00             = _mm_mul_ps(iq0,jq0);
 348             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 349                                          vdwparam+vdwioffset0+vdwjidx0B,
 350                                          vdwparam+vdwioffset0+vdwjidx0C,
 351                                          vdwparam+vdwioffset0+vdwjidx0D,
 352                                          &c6_00,&c12_00);
 353
 354             /* Calculate table index by multiplying r with table scale and truncate to integer */
 355             rt               = _mm_mul_ps(r00,vftabscale);
 356             vfitab           = _mm_cvttps_epi32(rt);
 357             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 358             vfitab           = _mm_slli_epi32(vfitab,3);
 359
 360             /* EWALD ELECTROSTATICS */
 361
 362             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 363             ewrt             = _mm_mul_ps(r00,ewtabscale);
 364             ewitab           = _mm_cvttps_epi32(ewrt);
 365             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 366             ewitab           = _mm_slli_epi32(ewitab,2);
 367             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 368             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 369             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 370             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 371             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 372             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 373             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 374             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 375             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 376
 377             /* CUBIC SPLINE TABLE DISPERSION */
 378             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 379             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 380             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 381             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 382             _MM_TRANSPOSE4_PS(Y,F,G,H);
 383             Heps             = _mm_mul_ps(vfeps,H);
 384             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 385             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 386             vvdw6            = _mm_mul_ps(c6_00,VV);
 387             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 388             fvdw6            = _mm_mul_ps(c6_00,FF);
 389
 390             /* CUBIC SPLINE TABLE REPULSION */
 391             vfitab           = _mm_add_epi32(vfitab,ifour);
 392             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 393             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 394             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 395             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 396             _MM_TRANSPOSE4_PS(Y,F,G,H);
 397             Heps             = _mm_mul_ps(vfeps,H);
 398             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 399             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 400             vvdw12           = _mm_mul_ps(c12_00,VV);
 401             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 402             fvdw12           = _mm_mul_ps(c12_00,FF);
 403             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 404             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 405
 406             /* Update potential sum for this i atom from the interaction with this j atom. */
 407             velec            = _mm_andnot_ps(dummy_mask,velec);
 408             velecsum         = _mm_add_ps(velecsum,velec);
 409             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 410             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 411
 412             fscal            = _mm_add_ps(felec,fvdw);
 413
 414             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 415
 416             /* Calculate temporary vectorial force */
 417             tx               = _mm_mul_ps(fscal,dx00);
 418             ty               = _mm_mul_ps(fscal,dy00);
 419             tz               = _mm_mul_ps(fscal,dz00);
 420
 421             /* Update vectorial force */
 422             fix0             = _mm_add_ps(fix0,tx);
 423             fiy0             = _mm_add_ps(fiy0,ty);
 424             fiz0             = _mm_add_ps(fiz0,tz);
 425
 426             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 427             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 428             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 429             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 430             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 431
 432             /* Inner loop uses 76 flops */
 433         }
 434
 435         /* End of innermost loop */
 436
 437         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 438                                               f+i_coord_offset,fshift+i_shift_offset);
 439
 440         ggid                        = gid[iidx];
 441         /* Update potential energies */
 442         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 443         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 444
 445         /* Increment number of inner iterations */
 446         inneriter                  += j_index_end - j_index_start;
 447
 448         /* Outer loop uses 9 flops */
 449     }
 450
 451     /* Increment number of outer iterations */
 452     outeriter        += nri;
 453
 454     /* Update outer/inner flops */
 455
 456     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*76);
 457 }
 458 /*
 459  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_sse4_1_single
 460  * Electrostatics interaction: Ewald
 461  * VdW interaction:            CubicSplineTable
 462  * Geometry:                   Particle-Particle
 463  * Calculate force/pot:        Force
 464  */
 465 void
 466 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_sse4_1_single
 467                     (t_nblist * gmx_restrict                nlist,
 468                      rvec * gmx_restrict                    xx,
 469                      rvec * gmx_restrict                    ff,
 470                      t_forcerec * gmx_restrict              fr,
 471                      t_mdatoms * gmx_restrict               mdatoms,
 472                      nb_kernel_data_t * gmx_restrict        kernel_data,
 473                      t_nrnb * gmx_restrict                  nrnb)
 474 {
 475     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 476      * just 0 for non-waters.
 477      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 478      * jnr indices corresponding to data put in the four positions in the SIMD register.
 479      */
 480     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 481     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 482     int              jnrA,jnrB,jnrC,jnrD;
 483     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 484     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 485     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 486     real             rcutoff_scalar;
 487     real             *shiftvec,*fshift,*x,*f;
 488     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 489     real             scratch[4*DIM];
 490     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 491     int              vdwioffset0;
 492     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 493     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 494     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 495     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 496     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 497     real             *charge;
 498     int              nvdwtype;
 499     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 500     int              *vdwtype;
 501     real             *vdwparam;
 502     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 503     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 504     __m128i          vfitab;
 505     __m128i          ifour       = _mm_set1_epi32(4);
 506     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 507     real             *vftab;
 508     __m128i          ewitab;
 509     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 510     real             *ewtab;
 511     __m128           dummy_mask,cutoff_mask;
 512     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 513     __m128           one     = _mm_set1_ps(1.0);
 514     __m128           two     = _mm_set1_ps(2.0);
 515     x                = xx[0];
 516     f                = ff[0];
 517
 518     nri              = nlist->nri;
 519     iinr             = nlist->iinr;
 520     jindex           = nlist->jindex;
 521     jjnr             = nlist->jjnr;
 522     shiftidx         = nlist->shift;
 523     gid              = nlist->gid;
 524     shiftvec         = fr->shift_vec[0];
 525     fshift           = fr->fshift[0];
 526     facel            = _mm_set1_ps(fr->epsfac);
 527     charge           = mdatoms->chargeA;
 528     nvdwtype         = fr->ntype;
 529     vdwparam         = fr->nbfp;
 530     vdwtype          = mdatoms->typeA;
 531
 532     vftab            = kernel_data->table_vdw->data;
 533     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 534
 535     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 536     ewtab            = fr->ic->tabq_coul_F;
 537     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 538     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 539
 540     /* Avoid stupid compiler warnings */
 541     jnrA = jnrB = jnrC = jnrD = 0;
 542     j_coord_offsetA = 0;
 543     j_coord_offsetB = 0;
 544     j_coord_offsetC = 0;
 545     j_coord_offsetD = 0;
 546
 547     outeriter        = 0;
 548     inneriter        = 0;
 549
 550     for(iidx=0;iidx<4*DIM;iidx++)
 551     {
 552         scratch[iidx] = 0.0;
 553     }
 554
 555     /* Start outer loop over neighborlists */
 556     for(iidx=0; iidx<nri; iidx++)
 557     {
 558         /* Load shift vector for this list */
 559         i_shift_offset   = DIM*shiftidx[iidx];
 560
 561         /* Load limits for loop over neighbors */
 562         j_index_start    = jindex[iidx];
 563         j_index_end      = jindex[iidx+1];
 564
 565         /* Get outer coordinate index */
 566         inr              = iinr[iidx];
 567         i_coord_offset   = DIM*inr;
 568
 569         /* Load i particle coords and add shift vector */
 570         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 571
 572         fix0             = _mm_setzero_ps();
 573         fiy0             = _mm_setzero_ps();
 574         fiz0             = _mm_setzero_ps();
 575
 576         /* Load parameters for i particles */
 577         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 578         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 579
 580         /* Start inner kernel loop */
 581         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 582         {
 583
 584             /* Get j neighbor index, and coordinate index */
 585             jnrA             = jjnr[jidx];
 586             jnrB             = jjnr[jidx+1];
 587             jnrC             = jjnr[jidx+2];
 588             jnrD             = jjnr[jidx+3];
 589             j_coord_offsetA  = DIM*jnrA;
 590             j_coord_offsetB  = DIM*jnrB;
 591             j_coord_offsetC  = DIM*jnrC;
 592             j_coord_offsetD  = DIM*jnrD;
 593
 594             /* load j atom coordinates */
 595             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 596                                               x+j_coord_offsetC,x+j_coord_offsetD,
 597                                               &jx0,&jy0,&jz0);
 598
 599             /* Calculate displacement vector */
 600             dx00             = _mm_sub_ps(ix0,jx0);
 601             dy00             = _mm_sub_ps(iy0,jy0);
 602             dz00             = _mm_sub_ps(iz0,jz0);
 603
 604             /* Calculate squared distance and things based on it */
 605             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 606
 607             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 608
 609             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 610
 611             /* Load parameters for j particles */
 612             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 613                                                               charge+jnrC+0,charge+jnrD+0);
 614             vdwjidx0A        = 2*vdwtype[jnrA+0];
 615             vdwjidx0B        = 2*vdwtype[jnrB+0];
 616             vdwjidx0C        = 2*vdwtype[jnrC+0];
 617             vdwjidx0D        = 2*vdwtype[jnrD+0];
 618
 619             /**************************
 620              * CALCULATE INTERACTIONS *
 621              **************************/
 622
 623             r00              = _mm_mul_ps(rsq00,rinv00);
 624
 625             /* Compute parameters for interactions between i and j atoms */
 626             qq00             = _mm_mul_ps(iq0,jq0);
 627             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 628                                          vdwparam+vdwioffset0+vdwjidx0B,
 629                                          vdwparam+vdwioffset0+vdwjidx0C,
 630                                          vdwparam+vdwioffset0+vdwjidx0D,
 631                                          &c6_00,&c12_00);
 632
 633             /* Calculate table index by multiplying r with table scale and truncate to integer */
 634             rt               = _mm_mul_ps(r00,vftabscale);
 635             vfitab           = _mm_cvttps_epi32(rt);
 636             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 637             vfitab           = _mm_slli_epi32(vfitab,3);
 638
 639             /* EWALD ELECTROSTATICS */
 640
 641             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 642             ewrt             = _mm_mul_ps(r00,ewtabscale);
 643             ewitab           = _mm_cvttps_epi32(ewrt);
 644             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 645             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 646                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 647                                          &ewtabF,&ewtabFn);
 648             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 649             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 650
 651             /* CUBIC SPLINE TABLE DISPERSION */
 652             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 653             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 654             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 655             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 656             _MM_TRANSPOSE4_PS(Y,F,G,H);
 657             Heps             = _mm_mul_ps(vfeps,H);
 658             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 659             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 660             fvdw6            = _mm_mul_ps(c6_00,FF);
 661
 662             /* CUBIC SPLINE TABLE REPULSION */
 663             vfitab           = _mm_add_epi32(vfitab,ifour);
 664             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 665             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 666             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 667             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 668             _MM_TRANSPOSE4_PS(Y,F,G,H);
 669             Heps             = _mm_mul_ps(vfeps,H);
 670             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 671             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 672             fvdw12           = _mm_mul_ps(c12_00,FF);
 673             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 674
 675             fscal            = _mm_add_ps(felec,fvdw);
 676
 677             /* Calculate temporary vectorial force */
 678             tx               = _mm_mul_ps(fscal,dx00);
 679             ty               = _mm_mul_ps(fscal,dy00);
 680             tz               = _mm_mul_ps(fscal,dz00);
 681
 682             /* Update vectorial force */
 683             fix0             = _mm_add_ps(fix0,tx);
 684             fiy0             = _mm_add_ps(fiy0,ty);
 685             fiz0             = _mm_add_ps(fiz0,tz);
 686
 687             fjptrA             = f+j_coord_offsetA;
 688             fjptrB             = f+j_coord_offsetB;
 689             fjptrC             = f+j_coord_offsetC;
 690             fjptrD             = f+j_coord_offsetD;
 691             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 692
 693             /* Inner loop uses 62 flops */
 694         }
 695
 696         if(jidx<j_index_end)
 697         {
 698
 699             /* Get j neighbor index, and coordinate index */
 700             jnrlistA         = jjnr[jidx];
 701             jnrlistB         = jjnr[jidx+1];
 702             jnrlistC         = jjnr[jidx+2];
 703             jnrlistD         = jjnr[jidx+3];
 704             /* Sign of each element will be negative for non-real atoms.
 705              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 706              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 707              */
 708             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 709             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 710             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 711             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 712             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 713             j_coord_offsetA  = DIM*jnrA;
 714             j_coord_offsetB  = DIM*jnrB;
 715             j_coord_offsetC  = DIM*jnrC;
 716             j_coord_offsetD  = DIM*jnrD;
 717
 718             /* load j atom coordinates */
 719             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 720                                               x+j_coord_offsetC,x+j_coord_offsetD,
 721                                               &jx0,&jy0,&jz0);
 722
 723             /* Calculate displacement vector */
 724             dx00             = _mm_sub_ps(ix0,jx0);
 725             dy00             = _mm_sub_ps(iy0,jy0);
 726             dz00             = _mm_sub_ps(iz0,jz0);
 727
 728             /* Calculate squared distance and things based on it */
 729             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 730
 731             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 732
 733             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 734
 735             /* Load parameters for j particles */
 736             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 737                                                               charge+jnrC+0,charge+jnrD+0);
 738             vdwjidx0A        = 2*vdwtype[jnrA+0];
 739             vdwjidx0B        = 2*vdwtype[jnrB+0];
 740             vdwjidx0C        = 2*vdwtype[jnrC+0];
 741             vdwjidx0D        = 2*vdwtype[jnrD+0];
 742
 743             /**************************
 744              * CALCULATE INTERACTIONS *
 745              **************************/
 746
 747             r00              = _mm_mul_ps(rsq00,rinv00);
 748             r00              = _mm_andnot_ps(dummy_mask,r00);
 749
 750             /* Compute parameters for interactions between i and j atoms */
 751             qq00             = _mm_mul_ps(iq0,jq0);
 752             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 753                                          vdwparam+vdwioffset0+vdwjidx0B,
 754                                          vdwparam+vdwioffset0+vdwjidx0C,
 755                                          vdwparam+vdwioffset0+vdwjidx0D,
 756                                          &c6_00,&c12_00);
 757
 758             /* Calculate table index by multiplying r with table scale and truncate to integer */
 759             rt               = _mm_mul_ps(r00,vftabscale);
 760             vfitab           = _mm_cvttps_epi32(rt);
 761             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 762             vfitab           = _mm_slli_epi32(vfitab,3);
 763
 764             /* EWALD ELECTROSTATICS */
 765
 766             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 767             ewrt             = _mm_mul_ps(r00,ewtabscale);
 768             ewitab           = _mm_cvttps_epi32(ewrt);
 769             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 770             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 771                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 772                                          &ewtabF,&ewtabFn);
 773             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 774             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 775
 776             /* CUBIC SPLINE TABLE DISPERSION */
 777             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 778             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 779             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 780             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 781             _MM_TRANSPOSE4_PS(Y,F,G,H);
 782             Heps             = _mm_mul_ps(vfeps,H);
 783             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 784             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 785             fvdw6            = _mm_mul_ps(c6_00,FF);
 786
 787             /* CUBIC SPLINE TABLE REPULSION */
 788             vfitab           = _mm_add_epi32(vfitab,ifour);
 789             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 790             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 791             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 792             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 793             _MM_TRANSPOSE4_PS(Y,F,G,H);
 794             Heps             = _mm_mul_ps(vfeps,H);
 795             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 796             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 797             fvdw12           = _mm_mul_ps(c12_00,FF);
 798             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 799
 800             fscal            = _mm_add_ps(felec,fvdw);
 801
 802             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 803
 804             /* Calculate temporary vectorial force */
 805             tx               = _mm_mul_ps(fscal,dx00);
 806             ty               = _mm_mul_ps(fscal,dy00);
 807             tz               = _mm_mul_ps(fscal,dz00);
 808
 809             /* Update vectorial force */
 810             fix0             = _mm_add_ps(fix0,tx);
 811             fiy0             = _mm_add_ps(fiy0,ty);
 812             fiz0             = _mm_add_ps(fiz0,tz);
 813
 814             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 815             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 816             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 817             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 818             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 819
 820             /* Inner loop uses 63 flops */
 821         }
 822
 823         /* End of innermost loop */
 824
 825         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 826                                               f+i_coord_offset,fshift+i_shift_offset);
 827
 828         /* Increment number of inner iterations */
 829         inneriter                  += j_index_end - j_index_start;
 830
 831         /* Outer loop uses 7 flops */
 832     }
 833
 834     /* Increment number of outer iterations */
 835     outeriter        += nri;
 836
 837     /* Update outer/inner flops */
 838
 839     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*63);
 840 }