src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEw_VdwCSTab_GeomP1P1_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_single.h"
  48 #include "kernelutil_x86_sse2_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_sse2_single
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_sse2_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  86     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  89     real             *charge;
  90     int              nvdwtype;
  91     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  92     int              *vdwtype;
  93     real             *vdwparam;
  94     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  95     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  96     __m128i          vfitab;
  97     __m128i          ifour       = _mm_set1_epi32(4);
  98     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  99     real             *vftab;
 100     __m128i          ewitab;
 101     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 102     real             *ewtab;
 103     __m128           dummy_mask,cutoff_mask;
 104     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 105     __m128           one     = _mm_set1_ps(1.0);
 106     __m128           two     = _mm_set1_ps(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = _mm_set1_ps(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     vftab            = kernel_data->table_vdw->data;
 125     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 126
 127     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 128     ewtab            = fr->ic->tabq_coul_FDV0;
 129     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 130     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 131
 132     /* Avoid stupid compiler warnings */
 133     jnrA = jnrB = jnrC = jnrD = 0;
 134     j_coord_offsetA = 0;
 135     j_coord_offsetB = 0;
 136     j_coord_offsetC = 0;
 137     j_coord_offsetD = 0;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     for(iidx=0;iidx<4*DIM;iidx++)
 143     {
 144         scratch[iidx] = 0.0;
 145     }
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152
 153         /* Load limits for loop over neighbors */
 154         j_index_start    = jindex[iidx];
 155         j_index_end      = jindex[iidx+1];
 156
 157         /* Get outer coordinate index */
 158         inr              = iinr[iidx];
 159         i_coord_offset   = DIM*inr;
 160
 161         /* Load i particle coords and add shift vector */
 162         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 163
 164         fix0             = _mm_setzero_ps();
 165         fiy0             = _mm_setzero_ps();
 166         fiz0             = _mm_setzero_ps();
 167
 168         /* Load parameters for i particles */
 169         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 170         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 171
 172         /* Reset potential sums */
 173         velecsum         = _mm_setzero_ps();
 174         vvdwsum          = _mm_setzero_ps();
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 178         {
 179
 180             /* Get j neighbor index, and coordinate index */
 181             jnrA             = jjnr[jidx];
 182             jnrB             = jjnr[jidx+1];
 183             jnrC             = jjnr[jidx+2];
 184             jnrD             = jjnr[jidx+3];
 185             j_coord_offsetA  = DIM*jnrA;
 186             j_coord_offsetB  = DIM*jnrB;
 187             j_coord_offsetC  = DIM*jnrC;
 188             j_coord_offsetD  = DIM*jnrD;
 189
 190             /* load j atom coordinates */
 191             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 192                                               x+j_coord_offsetC,x+j_coord_offsetD,
 193                                               &jx0,&jy0,&jz0);
 194
 195             /* Calculate displacement vector */
 196             dx00             = _mm_sub_ps(ix0,jx0);
 197             dy00             = _mm_sub_ps(iy0,jy0);
 198             dz00             = _mm_sub_ps(iz0,jz0);
 199
 200             /* Calculate squared distance and things based on it */
 201             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 202
 203             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 204
 205             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 206
 207             /* Load parameters for j particles */
 208             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 209                                                               charge+jnrC+0,charge+jnrD+0);
 210             vdwjidx0A        = 2*vdwtype[jnrA+0];
 211             vdwjidx0B        = 2*vdwtype[jnrB+0];
 212             vdwjidx0C        = 2*vdwtype[jnrC+0];
 213             vdwjidx0D        = 2*vdwtype[jnrD+0];
 214
 215             /**************************
 216              * CALCULATE INTERACTIONS *
 217              **************************/
 218
 219             r00              = _mm_mul_ps(rsq00,rinv00);
 220
 221             /* Compute parameters for interactions between i and j atoms */
 222             qq00             = _mm_mul_ps(iq0,jq0);
 223             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 224                                          vdwparam+vdwioffset0+vdwjidx0B,
 225                                          vdwparam+vdwioffset0+vdwjidx0C,
 226                                          vdwparam+vdwioffset0+vdwjidx0D,
 227                                          &c6_00,&c12_00);
 228
 229             /* Calculate table index by multiplying r with table scale and truncate to integer */
 230             rt               = _mm_mul_ps(r00,vftabscale);
 231             vfitab           = _mm_cvttps_epi32(rt);
 232             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 233             vfitab           = _mm_slli_epi32(vfitab,3);
 234
 235             /* EWALD ELECTROSTATICS */
 236
 237             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 238             ewrt             = _mm_mul_ps(r00,ewtabscale);
 239             ewitab           = _mm_cvttps_epi32(ewrt);
 240             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 241             ewitab           = _mm_slli_epi32(ewitab,2);
 242             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 243             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 244             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 245             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 246             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 247             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 248             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 249             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 250             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 251
 252             /* CUBIC SPLINE TABLE DISPERSION */
 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             vvdw6            = _mm_mul_ps(c6_00,VV);
 262             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 263             fvdw6            = _mm_mul_ps(c6_00,FF);
 264
 265             /* CUBIC SPLINE TABLE REPULSION */
 266             vfitab           = _mm_add_epi32(vfitab,ifour);
 267             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 268             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 269             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 270             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 271             _MM_TRANSPOSE4_PS(Y,F,G,H);
 272             Heps             = _mm_mul_ps(vfeps,H);
 273             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 274             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 275             vvdw12           = _mm_mul_ps(c12_00,VV);
 276             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 277             fvdw12           = _mm_mul_ps(c12_00,FF);
 278             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 279             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 280
 281             /* Update potential sum for this i atom from the interaction with this j atom. */
 282             velecsum         = _mm_add_ps(velecsum,velec);
 283             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 284
 285             fscal            = _mm_add_ps(felec,fvdw);
 286
 287             /* Calculate temporary vectorial force */
 288             tx               = _mm_mul_ps(fscal,dx00);
 289             ty               = _mm_mul_ps(fscal,dy00);
 290             tz               = _mm_mul_ps(fscal,dz00);
 291
 292             /* Update vectorial force */
 293             fix0             = _mm_add_ps(fix0,tx);
 294             fiy0             = _mm_add_ps(fiy0,ty);
 295             fiz0             = _mm_add_ps(fiz0,tz);
 296
 297             fjptrA             = f+j_coord_offsetA;
 298             fjptrB             = f+j_coord_offsetB;
 299             fjptrC             = f+j_coord_offsetC;
 300             fjptrD             = f+j_coord_offsetD;
 301             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 302
 303             /* Inner loop uses 75 flops */
 304         }
 305
 306         if(jidx<j_index_end)
 307         {
 308
 309             /* Get j neighbor index, and coordinate index */
 310             jnrlistA         = jjnr[jidx];
 311             jnrlistB         = jjnr[jidx+1];
 312             jnrlistC         = jjnr[jidx+2];
 313             jnrlistD         = jjnr[jidx+3];
 314             /* Sign of each element will be negative for non-real atoms.
 315              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 316              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 317              */
 318             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 319             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 320             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 321             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 322             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 323             j_coord_offsetA  = DIM*jnrA;
 324             j_coord_offsetB  = DIM*jnrB;
 325             j_coord_offsetC  = DIM*jnrC;
 326             j_coord_offsetD  = DIM*jnrD;
 327
 328             /* load j atom coordinates */
 329             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 330                                               x+j_coord_offsetC,x+j_coord_offsetD,
 331                                               &jx0,&jy0,&jz0);
 332
 333             /* Calculate displacement vector */
 334             dx00             = _mm_sub_ps(ix0,jx0);
 335             dy00             = _mm_sub_ps(iy0,jy0);
 336             dz00             = _mm_sub_ps(iz0,jz0);
 337
 338             /* Calculate squared distance and things based on it */
 339             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 340
 341             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 342
 343             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 344
 345             /* Load parameters for j particles */
 346             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 347                                                               charge+jnrC+0,charge+jnrD+0);
 348             vdwjidx0A        = 2*vdwtype[jnrA+0];
 349             vdwjidx0B        = 2*vdwtype[jnrB+0];
 350             vdwjidx0C        = 2*vdwtype[jnrC+0];
 351             vdwjidx0D        = 2*vdwtype[jnrD+0];
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             r00              = _mm_mul_ps(rsq00,rinv00);
 358             r00              = _mm_andnot_ps(dummy_mask,r00);
 359
 360             /* Compute parameters for interactions between i and j atoms */
 361             qq00             = _mm_mul_ps(iq0,jq0);
 362             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 363                                          vdwparam+vdwioffset0+vdwjidx0B,
 364                                          vdwparam+vdwioffset0+vdwjidx0C,
 365                                          vdwparam+vdwioffset0+vdwjidx0D,
 366                                          &c6_00,&c12_00);
 367
 368             /* Calculate table index by multiplying r with table scale and truncate to integer */
 369             rt               = _mm_mul_ps(r00,vftabscale);
 370             vfitab           = _mm_cvttps_epi32(rt);
 371             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 372             vfitab           = _mm_slli_epi32(vfitab,3);
 373
 374             /* EWALD ELECTROSTATICS */
 375
 376             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 377             ewrt             = _mm_mul_ps(r00,ewtabscale);
 378             ewitab           = _mm_cvttps_epi32(ewrt);
 379             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 380             ewitab           = _mm_slli_epi32(ewitab,2);
 381             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 382             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 383             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 384             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 385             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 386             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 387             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 388             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 389             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 390
 391             /* CUBIC SPLINE TABLE DISPERSION */
 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             vvdw6            = _mm_mul_ps(c6_00,VV);
 401             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 402             fvdw6            = _mm_mul_ps(c6_00,FF);
 403
 404             /* CUBIC SPLINE TABLE REPULSION */
 405             vfitab           = _mm_add_epi32(vfitab,ifour);
 406             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 407             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 408             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 409             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 410             _MM_TRANSPOSE4_PS(Y,F,G,H);
 411             Heps             = _mm_mul_ps(vfeps,H);
 412             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 413             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 414             vvdw12           = _mm_mul_ps(c12_00,VV);
 415             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 416             fvdw12           = _mm_mul_ps(c12_00,FF);
 417             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 418             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velec            = _mm_andnot_ps(dummy_mask,velec);
 422             velecsum         = _mm_add_ps(velecsum,velec);
 423             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 424             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 425
 426             fscal            = _mm_add_ps(felec,fvdw);
 427
 428             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 429
 430             /* Calculate temporary vectorial force */
 431             tx               = _mm_mul_ps(fscal,dx00);
 432             ty               = _mm_mul_ps(fscal,dy00);
 433             tz               = _mm_mul_ps(fscal,dz00);
 434
 435             /* Update vectorial force */
 436             fix0             = _mm_add_ps(fix0,tx);
 437             fiy0             = _mm_add_ps(fiy0,ty);
 438             fiz0             = _mm_add_ps(fiz0,tz);
 439
 440             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 441             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 442             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 443             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 444             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 445
 446             /* Inner loop uses 76 flops */
 447         }
 448
 449         /* End of innermost loop */
 450
 451         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 452                                               f+i_coord_offset,fshift+i_shift_offset);
 453
 454         ggid                        = gid[iidx];
 455         /* Update potential energies */
 456         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 457         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 458
 459         /* Increment number of inner iterations */
 460         inneriter                  += j_index_end - j_index_start;
 461
 462         /* Outer loop uses 9 flops */
 463     }
 464
 465     /* Increment number of outer iterations */
 466     outeriter        += nri;
 467
 468     /* Update outer/inner flops */
 469
 470     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*76);
 471 }
 472 /*
 473  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_sse2_single
 474  * Electrostatics interaction: Ewald
 475  * VdW interaction:            CubicSplineTable
 476  * Geometry:                   Particle-Particle
 477  * Calculate force/pot:        Force
 478  */
 479 void
 480 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_sse2_single
 481                     (t_nblist                    * gmx_restrict       nlist,
 482                      rvec                        * gmx_restrict          xx,
 483                      rvec                        * gmx_restrict          ff,
 484                      t_forcerec                  * gmx_restrict          fr,
 485                      t_mdatoms                   * gmx_restrict     mdatoms,
 486                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 487                      t_nrnb                      * gmx_restrict        nrnb)
 488 {
 489     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 490      * just 0 for non-waters.
 491      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 492      * jnr indices corresponding to data put in the four positions in the SIMD register.
 493      */
 494     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 495     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 496     int              jnrA,jnrB,jnrC,jnrD;
 497     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 498     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 499     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 500     real             rcutoff_scalar;
 501     real             *shiftvec,*fshift,*x,*f;
 502     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 503     real             scratch[4*DIM];
 504     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 505     int              vdwioffset0;
 506     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 507     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 508     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 509     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 510     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 511     real             *charge;
 512     int              nvdwtype;
 513     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 514     int              *vdwtype;
 515     real             *vdwparam;
 516     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 517     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 518     __m128i          vfitab;
 519     __m128i          ifour       = _mm_set1_epi32(4);
 520     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 521     real             *vftab;
 522     __m128i          ewitab;
 523     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 524     real             *ewtab;
 525     __m128           dummy_mask,cutoff_mask;
 526     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 527     __m128           one     = _mm_set1_ps(1.0);
 528     __m128           two     = _mm_set1_ps(2.0);
 529     x                = xx[0];
 530     f                = ff[0];
 531
 532     nri              = nlist->nri;
 533     iinr             = nlist->iinr;
 534     jindex           = nlist->jindex;
 535     jjnr             = nlist->jjnr;
 536     shiftidx         = nlist->shift;
 537     gid              = nlist->gid;
 538     shiftvec         = fr->shift_vec[0];
 539     fshift           = fr->fshift[0];
 540     facel            = _mm_set1_ps(fr->epsfac);
 541     charge           = mdatoms->chargeA;
 542     nvdwtype         = fr->ntype;
 543     vdwparam         = fr->nbfp;
 544     vdwtype          = mdatoms->typeA;
 545
 546     vftab            = kernel_data->table_vdw->data;
 547     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 548
 549     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 550     ewtab            = fr->ic->tabq_coul_F;
 551     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 552     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 553
 554     /* Avoid stupid compiler warnings */
 555     jnrA = jnrB = jnrC = jnrD = 0;
 556     j_coord_offsetA = 0;
 557     j_coord_offsetB = 0;
 558     j_coord_offsetC = 0;
 559     j_coord_offsetD = 0;
 560
 561     outeriter        = 0;
 562     inneriter        = 0;
 563
 564     for(iidx=0;iidx<4*DIM;iidx++)
 565     {
 566         scratch[iidx] = 0.0;
 567     }
 568
 569     /* Start outer loop over neighborlists */
 570     for(iidx=0; iidx<nri; iidx++)
 571     {
 572         /* Load shift vector for this list */
 573         i_shift_offset   = DIM*shiftidx[iidx];
 574
 575         /* Load limits for loop over neighbors */
 576         j_index_start    = jindex[iidx];
 577         j_index_end      = jindex[iidx+1];
 578
 579         /* Get outer coordinate index */
 580         inr              = iinr[iidx];
 581         i_coord_offset   = DIM*inr;
 582
 583         /* Load i particle coords and add shift vector */
 584         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 585
 586         fix0             = _mm_setzero_ps();
 587         fiy0             = _mm_setzero_ps();
 588         fiz0             = _mm_setzero_ps();
 589
 590         /* Load parameters for i particles */
 591         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 592         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 593
 594         /* Start inner kernel loop */
 595         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 596         {
 597
 598             /* Get j neighbor index, and coordinate index */
 599             jnrA             = jjnr[jidx];
 600             jnrB             = jjnr[jidx+1];
 601             jnrC             = jjnr[jidx+2];
 602             jnrD             = jjnr[jidx+3];
 603             j_coord_offsetA  = DIM*jnrA;
 604             j_coord_offsetB  = DIM*jnrB;
 605             j_coord_offsetC  = DIM*jnrC;
 606             j_coord_offsetD  = DIM*jnrD;
 607
 608             /* load j atom coordinates */
 609             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 610                                               x+j_coord_offsetC,x+j_coord_offsetD,
 611                                               &jx0,&jy0,&jz0);
 612
 613             /* Calculate displacement vector */
 614             dx00             = _mm_sub_ps(ix0,jx0);
 615             dy00             = _mm_sub_ps(iy0,jy0);
 616             dz00             = _mm_sub_ps(iz0,jz0);
 617
 618             /* Calculate squared distance and things based on it */
 619             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 620
 621             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 622
 623             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 624
 625             /* Load parameters for j particles */
 626             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 627                                                               charge+jnrC+0,charge+jnrD+0);
 628             vdwjidx0A        = 2*vdwtype[jnrA+0];
 629             vdwjidx0B        = 2*vdwtype[jnrB+0];
 630             vdwjidx0C        = 2*vdwtype[jnrC+0];
 631             vdwjidx0D        = 2*vdwtype[jnrD+0];
 632
 633             /**************************
 634              * CALCULATE INTERACTIONS *
 635              **************************/
 636
 637             r00              = _mm_mul_ps(rsq00,rinv00);
 638
 639             /* Compute parameters for interactions between i and j atoms */
 640             qq00             = _mm_mul_ps(iq0,jq0);
 641             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 642                                          vdwparam+vdwioffset0+vdwjidx0B,
 643                                          vdwparam+vdwioffset0+vdwjidx0C,
 644                                          vdwparam+vdwioffset0+vdwjidx0D,
 645                                          &c6_00,&c12_00);
 646
 647             /* Calculate table index by multiplying r with table scale and truncate to integer */
 648             rt               = _mm_mul_ps(r00,vftabscale);
 649             vfitab           = _mm_cvttps_epi32(rt);
 650             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 651             vfitab           = _mm_slli_epi32(vfitab,3);
 652
 653             /* EWALD ELECTROSTATICS */
 654
 655             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 656             ewrt             = _mm_mul_ps(r00,ewtabscale);
 657             ewitab           = _mm_cvttps_epi32(ewrt);
 658             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 659             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 660                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
 661                                          &ewtabF,&ewtabFn);
 662             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 663             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 664
 665             /* CUBIC SPLINE TABLE DISPERSION */
 666             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 667             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 668             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 669             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 670             _MM_TRANSPOSE4_PS(Y,F,G,H);
 671             Heps             = _mm_mul_ps(vfeps,H);
 672             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 673             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 674             fvdw6            = _mm_mul_ps(c6_00,FF);
 675
 676             /* CUBIC SPLINE TABLE REPULSION */
 677             vfitab           = _mm_add_epi32(vfitab,ifour);
 678             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 679             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 680             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 681             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 682             _MM_TRANSPOSE4_PS(Y,F,G,H);
 683             Heps             = _mm_mul_ps(vfeps,H);
 684             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 685             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 686             fvdw12           = _mm_mul_ps(c12_00,FF);
 687             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 688
 689             fscal            = _mm_add_ps(felec,fvdw);
 690
 691             /* Calculate temporary vectorial force */
 692             tx               = _mm_mul_ps(fscal,dx00);
 693             ty               = _mm_mul_ps(fscal,dy00);
 694             tz               = _mm_mul_ps(fscal,dz00);
 695
 696             /* Update vectorial force */
 697             fix0             = _mm_add_ps(fix0,tx);
 698             fiy0             = _mm_add_ps(fiy0,ty);
 699             fiz0             = _mm_add_ps(fiz0,tz);
 700
 701             fjptrA             = f+j_coord_offsetA;
 702             fjptrB             = f+j_coord_offsetB;
 703             fjptrC             = f+j_coord_offsetC;
 704             fjptrD             = f+j_coord_offsetD;
 705             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 706
 707             /* Inner loop uses 62 flops */
 708         }
 709
 710         if(jidx<j_index_end)
 711         {
 712
 713             /* Get j neighbor index, and coordinate index */
 714             jnrlistA         = jjnr[jidx];
 715             jnrlistB         = jjnr[jidx+1];
 716             jnrlistC         = jjnr[jidx+2];
 717             jnrlistD         = jjnr[jidx+3];
 718             /* Sign of each element will be negative for non-real atoms.
 719              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 720              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 721              */
 722             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 723             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 724             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 725             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 726             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 727             j_coord_offsetA  = DIM*jnrA;
 728             j_coord_offsetB  = DIM*jnrB;
 729             j_coord_offsetC  = DIM*jnrC;
 730             j_coord_offsetD  = DIM*jnrD;
 731
 732             /* load j atom coordinates */
 733             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 734                                               x+j_coord_offsetC,x+j_coord_offsetD,
 735                                               &jx0,&jy0,&jz0);
 736
 737             /* Calculate displacement vector */
 738             dx00             = _mm_sub_ps(ix0,jx0);
 739             dy00             = _mm_sub_ps(iy0,jy0);
 740             dz00             = _mm_sub_ps(iz0,jz0);
 741
 742             /* Calculate squared distance and things based on it */
 743             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 744
 745             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 746
 747             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 748
 749             /* Load parameters for j particles */
 750             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 751                                                               charge+jnrC+0,charge+jnrD+0);
 752             vdwjidx0A        = 2*vdwtype[jnrA+0];
 753             vdwjidx0B        = 2*vdwtype[jnrB+0];
 754             vdwjidx0C        = 2*vdwtype[jnrC+0];
 755             vdwjidx0D        = 2*vdwtype[jnrD+0];
 756
 757             /**************************
 758              * CALCULATE INTERACTIONS *
 759              **************************/
 760
 761             r00              = _mm_mul_ps(rsq00,rinv00);
 762             r00              = _mm_andnot_ps(dummy_mask,r00);
 763
 764             /* Compute parameters for interactions between i and j atoms */
 765             qq00             = _mm_mul_ps(iq0,jq0);
 766             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 767                                          vdwparam+vdwioffset0+vdwjidx0B,
 768                                          vdwparam+vdwioffset0+vdwjidx0C,
 769                                          vdwparam+vdwioffset0+vdwjidx0D,
 770                                          &c6_00,&c12_00);
 771
 772             /* Calculate table index by multiplying r with table scale and truncate to integer */
 773             rt               = _mm_mul_ps(r00,vftabscale);
 774             vfitab           = _mm_cvttps_epi32(rt);
 775             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 776             vfitab           = _mm_slli_epi32(vfitab,3);
 777
 778             /* EWALD ELECTROSTATICS */
 779
 780             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 781             ewrt             = _mm_mul_ps(r00,ewtabscale);
 782             ewitab           = _mm_cvttps_epi32(ewrt);
 783             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 784             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 785                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
 786                                          &ewtabF,&ewtabFn);
 787             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 788             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 789
 790             /* CUBIC SPLINE TABLE DISPERSION */
 791             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 792             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 793             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 794             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 795             _MM_TRANSPOSE4_PS(Y,F,G,H);
 796             Heps             = _mm_mul_ps(vfeps,H);
 797             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 798             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 799             fvdw6            = _mm_mul_ps(c6_00,FF);
 800
 801             /* CUBIC SPLINE TABLE REPULSION */
 802             vfitab           = _mm_add_epi32(vfitab,ifour);
 803             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 804             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 805             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 806             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 807             _MM_TRANSPOSE4_PS(Y,F,G,H);
 808             Heps             = _mm_mul_ps(vfeps,H);
 809             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 810             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 811             fvdw12           = _mm_mul_ps(c12_00,FF);
 812             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 813
 814             fscal            = _mm_add_ps(felec,fvdw);
 815
 816             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 817
 818             /* Calculate temporary vectorial force */
 819             tx               = _mm_mul_ps(fscal,dx00);
 820             ty               = _mm_mul_ps(fscal,dy00);
 821             tz               = _mm_mul_ps(fscal,dz00);
 822
 823             /* Update vectorial force */
 824             fix0             = _mm_add_ps(fix0,tx);
 825             fiy0             = _mm_add_ps(fiy0,ty);
 826             fiz0             = _mm_add_ps(fiz0,tz);
 827
 828             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 829             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 830             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 831             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 832             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 833
 834             /* Inner loop uses 63 flops */
 835         }
 836
 837         /* End of innermost loop */
 838
 839         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 840                                               f+i_coord_offset,fshift+i_shift_offset);
 841
 842         /* Increment number of inner iterations */
 843         inneriter                  += j_index_end - j_index_start;
 844
 845         /* Outer loop uses 7 flops */
 846     }
 847
 848     /* Increment number of outer iterations */
 849     outeriter        += nri;
 850
 851     /* Update outer/inner flops */
 852
 853     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*63);
 854 }