src/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012, by the GROMACS development team, led by
   5  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   6  * others, as listed in the AUTHORS file in the top-level source
   7  * 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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
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  20  * License along with GROMACS; if not, see
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_sse4_1_single.h"
  50 #include "kernelutil_x86_sse4_1_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_sse4_1_single
  54  * Electrostatics interaction: GeneralizedBorn
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_sse4_1_single
  61                     (t_nblist * gmx_restrict                nlist,
  62                      rvec * gmx_restrict                    xx,
  63                      rvec * gmx_restrict                    ff,
  64                      t_forcerec * gmx_restrict              fr,
  65                      t_mdatoms * gmx_restrict               mdatoms,
  66                      nb_kernel_data_t * gmx_restrict        kernel_data,
  67                      t_nrnb * gmx_restrict                  nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  88     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  92     __m128i          gbitab;
  93     __m128           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
  94     __m128           minushalf = _mm_set1_ps(-0.5);
  95     real             *invsqrta,*dvda,*gbtab;
  96     int              nvdwtype;
  97     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  98     int              *vdwtype;
  99     real             *vdwparam;
 100     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 101     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 102     __m128i          vfitab;
 103     __m128i          ifour       = _mm_set1_epi32(4);
 104     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 105     real             *vftab;
 106     __m128           dummy_mask,cutoff_mask;
 107     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 108     __m128           one     = _mm_set1_ps(1.0);
 109     __m128           two     = _mm_set1_ps(2.0);
 110     x                = xx[0];
 111     f                = ff[0];
 112
 113     nri              = nlist->nri;
 114     iinr             = nlist->iinr;
 115     jindex           = nlist->jindex;
 116     jjnr             = nlist->jjnr;
 117     shiftidx         = nlist->shift;
 118     gid              = nlist->gid;
 119     shiftvec         = fr->shift_vec[0];
 120     fshift           = fr->fshift[0];
 121     facel            = _mm_set1_ps(fr->epsfac);
 122     charge           = mdatoms->chargeA;
 123     nvdwtype         = fr->ntype;
 124     vdwparam         = fr->nbfp;
 125     vdwtype          = mdatoms->typeA;
 126
 127     invsqrta         = fr->invsqrta;
 128     dvda             = fr->dvda;
 129     gbtabscale       = _mm_set1_ps(fr->gbtab.scale);
 130     gbtab            = fr->gbtab.data;
 131     gbinvepsdiff     = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = jnrC = jnrD = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137     j_coord_offsetC = 0;
 138     j_coord_offsetD = 0;
 139
 140     outeriter        = 0;
 141     inneriter        = 0;
 142
 143     for(iidx=0;iidx<4*DIM;iidx++)
 144     {
 145         scratch[iidx] = 0.0;
 146     }
 147
 148     /* Start outer loop over neighborlists */
 149     for(iidx=0; iidx<nri; iidx++)
 150     {
 151         /* Load shift vector for this list */
 152         i_shift_offset   = DIM*shiftidx[iidx];
 153
 154         /* Load limits for loop over neighbors */
 155         j_index_start    = jindex[iidx];
 156         j_index_end      = jindex[iidx+1];
 157
 158         /* Get outer coordinate index */
 159         inr              = iinr[iidx];
 160         i_coord_offset   = DIM*inr;
 161
 162         /* Load i particle coords and add shift vector */
 163         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 164
 165         fix0             = _mm_setzero_ps();
 166         fiy0             = _mm_setzero_ps();
 167         fiz0             = _mm_setzero_ps();
 168
 169         /* Load parameters for i particles */
 170         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 171         isai0            = _mm_load1_ps(invsqrta+inr+0);
 172         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 173
 174         /* Reset potential sums */
 175         velecsum         = _mm_setzero_ps();
 176         vgbsum           = _mm_setzero_ps();
 177         vvdwsum          = _mm_setzero_ps();
 178         dvdasum          = _mm_setzero_ps();
 179
 180         /* Start inner kernel loop */
 181         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 182         {
 183
 184             /* Get j neighbor index, and coordinate index */
 185             jnrA             = jjnr[jidx];
 186             jnrB             = jjnr[jidx+1];
 187             jnrC             = jjnr[jidx+2];
 188             jnrD             = jjnr[jidx+3];
 189             j_coord_offsetA  = DIM*jnrA;
 190             j_coord_offsetB  = DIM*jnrB;
 191             j_coord_offsetC  = DIM*jnrC;
 192             j_coord_offsetD  = DIM*jnrD;
 193
 194             /* load j atom coordinates */
 195             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 196                                               x+j_coord_offsetC,x+j_coord_offsetD,
 197                                               &jx0,&jy0,&jz0);
 198
 199             /* Calculate displacement vector */
 200             dx00             = _mm_sub_ps(ix0,jx0);
 201             dy00             = _mm_sub_ps(iy0,jy0);
 202             dz00             = _mm_sub_ps(iz0,jz0);
 203
 204             /* Calculate squared distance and things based on it */
 205             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 206
 207             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 208
 209             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 210
 211             /* Load parameters for j particles */
 212             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 213                                                               charge+jnrC+0,charge+jnrD+0);
 214             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 215                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 216             vdwjidx0A        = 2*vdwtype[jnrA+0];
 217             vdwjidx0B        = 2*vdwtype[jnrB+0];
 218             vdwjidx0C        = 2*vdwtype[jnrC+0];
 219             vdwjidx0D        = 2*vdwtype[jnrD+0];
 220
 221             /**************************
 222              * CALCULATE INTERACTIONS *
 223              **************************/
 224
 225             r00              = _mm_mul_ps(rsq00,rinv00);
 226
 227             /* Compute parameters for interactions between i and j atoms */
 228             qq00             = _mm_mul_ps(iq0,jq0);
 229             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 230                                          vdwparam+vdwioffset0+vdwjidx0B,
 231                                          vdwparam+vdwioffset0+vdwjidx0C,
 232                                          vdwparam+vdwioffset0+vdwjidx0D,
 233                                          &c6_00,&c12_00);
 234
 235             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 236             isaprod          = _mm_mul_ps(isai0,isaj0);
 237             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 238             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 239
 240             /* Calculate generalized born table index - this is a separate table from the normal one,
 241              * but we use the same procedure by multiplying r with scale and truncating to integer.
 242              */
 243             rt               = _mm_mul_ps(r00,gbscale);
 244             gbitab           = _mm_cvttps_epi32(rt);
 245             gbeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 246             gbitab           = _mm_slli_epi32(gbitab,2);
 247             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 248             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 249             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 250             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 251             _MM_TRANSPOSE4_PS(Y,F,G,H);
 252             Heps             = _mm_mul_ps(gbeps,H);
 253             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 254             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 255             vgb              = _mm_mul_ps(gbqqfactor,VV);
 256
 257             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 258             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 259             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 260             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 261             fjptrA           = dvda+jnrA;
 262             fjptrB           = dvda+jnrB;
 263             fjptrC           = dvda+jnrC;
 264             fjptrD           = dvda+jnrD;
 265             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 266             velec            = _mm_mul_ps(qq00,rinv00);
 267             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 268
 269             /* LENNARD-JONES DISPERSION/REPULSION */
 270
 271             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 272             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 273             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 274             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 275             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 276
 277             /* Update potential sum for this i atom from the interaction with this j atom. */
 278             velecsum         = _mm_add_ps(velecsum,velec);
 279             vgbsum           = _mm_add_ps(vgbsum,vgb);
 280             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 281
 282             fscal            = _mm_add_ps(felec,fvdw);
 283
 284             /* Calculate temporary vectorial force */
 285             tx               = _mm_mul_ps(fscal,dx00);
 286             ty               = _mm_mul_ps(fscal,dy00);
 287             tz               = _mm_mul_ps(fscal,dz00);
 288
 289             /* Update vectorial force */
 290             fix0             = _mm_add_ps(fix0,tx);
 291             fiy0             = _mm_add_ps(fiy0,ty);
 292             fiz0             = _mm_add_ps(fiz0,tz);
 293
 294             fjptrA             = f+j_coord_offsetA;
 295             fjptrB             = f+j_coord_offsetB;
 296             fjptrC             = f+j_coord_offsetC;
 297             fjptrD             = f+j_coord_offsetD;
 298             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 299
 300             /* Inner loop uses 71 flops */
 301         }
 302
 303         if(jidx<j_index_end)
 304         {
 305
 306             /* Get j neighbor index, and coordinate index */
 307             jnrlistA         = jjnr[jidx];
 308             jnrlistB         = jjnr[jidx+1];
 309             jnrlistC         = jjnr[jidx+2];
 310             jnrlistD         = jjnr[jidx+3];
 311             /* Sign of each element will be negative for non-real atoms.
 312              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 313              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 314              */
 315             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 316             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 317             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 318             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 319             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 320             j_coord_offsetA  = DIM*jnrA;
 321             j_coord_offsetB  = DIM*jnrB;
 322             j_coord_offsetC  = DIM*jnrC;
 323             j_coord_offsetD  = DIM*jnrD;
 324
 325             /* load j atom coordinates */
 326             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 327                                               x+j_coord_offsetC,x+j_coord_offsetD,
 328                                               &jx0,&jy0,&jz0);
 329
 330             /* Calculate displacement vector */
 331             dx00             = _mm_sub_ps(ix0,jx0);
 332             dy00             = _mm_sub_ps(iy0,jy0);
 333             dz00             = _mm_sub_ps(iz0,jz0);
 334
 335             /* Calculate squared distance and things based on it */
 336             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 337
 338             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 339
 340             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 341
 342             /* Load parameters for j particles */
 343             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 344                                                               charge+jnrC+0,charge+jnrD+0);
 345             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 346                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 347             vdwjidx0A        = 2*vdwtype[jnrA+0];
 348             vdwjidx0B        = 2*vdwtype[jnrB+0];
 349             vdwjidx0C        = 2*vdwtype[jnrC+0];
 350             vdwjidx0D        = 2*vdwtype[jnrD+0];
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             r00              = _mm_mul_ps(rsq00,rinv00);
 357             r00              = _mm_andnot_ps(dummy_mask,r00);
 358
 359             /* Compute parameters for interactions between i and j atoms */
 360             qq00             = _mm_mul_ps(iq0,jq0);
 361             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 362                                          vdwparam+vdwioffset0+vdwjidx0B,
 363                                          vdwparam+vdwioffset0+vdwjidx0C,
 364                                          vdwparam+vdwioffset0+vdwjidx0D,
 365                                          &c6_00,&c12_00);
 366
 367             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 368             isaprod          = _mm_mul_ps(isai0,isaj0);
 369             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 370             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 371
 372             /* Calculate generalized born table index - this is a separate table from the normal one,
 373              * but we use the same procedure by multiplying r with scale and truncating to integer.
 374              */
 375             rt               = _mm_mul_ps(r00,gbscale);
 376             gbitab           = _mm_cvttps_epi32(rt);
 377             gbeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 378             gbitab           = _mm_slli_epi32(gbitab,2);
 379             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 380             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 381             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 382             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 383             _MM_TRANSPOSE4_PS(Y,F,G,H);
 384             Heps             = _mm_mul_ps(gbeps,H);
 385             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 386             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 387             vgb              = _mm_mul_ps(gbqqfactor,VV);
 388
 389             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 390             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 391             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 392             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 393             /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
 394             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 395             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 396             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 397             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 398             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 399             velec            = _mm_mul_ps(qq00,rinv00);
 400             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 401
 402             /* LENNARD-JONES DISPERSION/REPULSION */
 403
 404             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 405             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 406             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 407             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 408             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 409
 410             /* Update potential sum for this i atom from the interaction with this j atom. */
 411             velec            = _mm_andnot_ps(dummy_mask,velec);
 412             velecsum         = _mm_add_ps(velecsum,velec);
 413             vgb              = _mm_andnot_ps(dummy_mask,vgb);
 414             vgbsum           = _mm_add_ps(vgbsum,vgb);
 415             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 416             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 417
 418             fscal            = _mm_add_ps(felec,fvdw);
 419
 420             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 421
 422             /* Calculate temporary vectorial force */
 423             tx               = _mm_mul_ps(fscal,dx00);
 424             ty               = _mm_mul_ps(fscal,dy00);
 425             tz               = _mm_mul_ps(fscal,dz00);
 426
 427             /* Update vectorial force */
 428             fix0             = _mm_add_ps(fix0,tx);
 429             fiy0             = _mm_add_ps(fiy0,ty);
 430             fiz0             = _mm_add_ps(fiz0,tz);
 431
 432             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 433             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 434             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 435             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 436             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 437
 438             /* Inner loop uses 72 flops */
 439         }
 440
 441         /* End of innermost loop */
 442
 443         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 444                                               f+i_coord_offset,fshift+i_shift_offset);
 445
 446         ggid                        = gid[iidx];
 447         /* Update potential energies */
 448         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 449         gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
 450         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 451         dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
 452         gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
 453
 454         /* Increment number of inner iterations */
 455         inneriter                  += j_index_end - j_index_start;
 456
 457         /* Outer loop uses 10 flops */
 458     }
 459
 460     /* Increment number of outer iterations */
 461     outeriter        += nri;
 462
 463     /* Update outer/inner flops */
 464
 465     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*72);
 466 }
 467 /*
 468  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse4_1_single
 469  * Electrostatics interaction: GeneralizedBorn
 470  * VdW interaction:            LennardJones
 471  * Geometry:                   Particle-Particle
 472  * Calculate force/pot:        Force
 473  */
 474 void
 475 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse4_1_single
 476                     (t_nblist * gmx_restrict                nlist,
 477                      rvec * gmx_restrict                    xx,
 478                      rvec * gmx_restrict                    ff,
 479                      t_forcerec * gmx_restrict              fr,
 480                      t_mdatoms * gmx_restrict               mdatoms,
 481                      nb_kernel_data_t * gmx_restrict        kernel_data,
 482                      t_nrnb * gmx_restrict                  nrnb)
 483 {
 484     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 485      * just 0 for non-waters.
 486      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 487      * jnr indices corresponding to data put in the four positions in the SIMD register.
 488      */
 489     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 490     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 491     int              jnrA,jnrB,jnrC,jnrD;
 492     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 493     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 494     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 495     real             rcutoff_scalar;
 496     real             *shiftvec,*fshift,*x,*f;
 497     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 498     real             scratch[4*DIM];
 499     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 500     int              vdwioffset0;
 501     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 502     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 503     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 504     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 505     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 506     real             *charge;
 507     __m128i          gbitab;
 508     __m128           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
 509     __m128           minushalf = _mm_set1_ps(-0.5);
 510     real             *invsqrta,*dvda,*gbtab;
 511     int              nvdwtype;
 512     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 513     int              *vdwtype;
 514     real             *vdwparam;
 515     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 516     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 517     __m128i          vfitab;
 518     __m128i          ifour       = _mm_set1_epi32(4);
 519     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 520     real             *vftab;
 521     __m128           dummy_mask,cutoff_mask;
 522     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 523     __m128           one     = _mm_set1_ps(1.0);
 524     __m128           two     = _mm_set1_ps(2.0);
 525     x                = xx[0];
 526     f                = ff[0];
 527
 528     nri              = nlist->nri;
 529     iinr             = nlist->iinr;
 530     jindex           = nlist->jindex;
 531     jjnr             = nlist->jjnr;
 532     shiftidx         = nlist->shift;
 533     gid              = nlist->gid;
 534     shiftvec         = fr->shift_vec[0];
 535     fshift           = fr->fshift[0];
 536     facel            = _mm_set1_ps(fr->epsfac);
 537     charge           = mdatoms->chargeA;
 538     nvdwtype         = fr->ntype;
 539     vdwparam         = fr->nbfp;
 540     vdwtype          = mdatoms->typeA;
 541
 542     invsqrta         = fr->invsqrta;
 543     dvda             = fr->dvda;
 544     gbtabscale       = _mm_set1_ps(fr->gbtab.scale);
 545     gbtab            = fr->gbtab.data;
 546     gbinvepsdiff     = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 547
 548     /* Avoid stupid compiler warnings */
 549     jnrA = jnrB = jnrC = jnrD = 0;
 550     j_coord_offsetA = 0;
 551     j_coord_offsetB = 0;
 552     j_coord_offsetC = 0;
 553     j_coord_offsetD = 0;
 554
 555     outeriter        = 0;
 556     inneriter        = 0;
 557
 558     for(iidx=0;iidx<4*DIM;iidx++)
 559     {
 560         scratch[iidx] = 0.0;
 561     }
 562
 563     /* Start outer loop over neighborlists */
 564     for(iidx=0; iidx<nri; iidx++)
 565     {
 566         /* Load shift vector for this list */
 567         i_shift_offset   = DIM*shiftidx[iidx];
 568
 569         /* Load limits for loop over neighbors */
 570         j_index_start    = jindex[iidx];
 571         j_index_end      = jindex[iidx+1];
 572
 573         /* Get outer coordinate index */
 574         inr              = iinr[iidx];
 575         i_coord_offset   = DIM*inr;
 576
 577         /* Load i particle coords and add shift vector */
 578         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 579
 580         fix0             = _mm_setzero_ps();
 581         fiy0             = _mm_setzero_ps();
 582         fiz0             = _mm_setzero_ps();
 583
 584         /* Load parameters for i particles */
 585         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 586         isai0            = _mm_load1_ps(invsqrta+inr+0);
 587         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 588
 589         dvdasum          = _mm_setzero_ps();
 590
 591         /* Start inner kernel loop */
 592         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 593         {
 594
 595             /* Get j neighbor index, and coordinate index */
 596             jnrA             = jjnr[jidx];
 597             jnrB             = jjnr[jidx+1];
 598             jnrC             = jjnr[jidx+2];
 599             jnrD             = jjnr[jidx+3];
 600             j_coord_offsetA  = DIM*jnrA;
 601             j_coord_offsetB  = DIM*jnrB;
 602             j_coord_offsetC  = DIM*jnrC;
 603             j_coord_offsetD  = DIM*jnrD;
 604
 605             /* load j atom coordinates */
 606             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 607                                               x+j_coord_offsetC,x+j_coord_offsetD,
 608                                               &jx0,&jy0,&jz0);
 609
 610             /* Calculate displacement vector */
 611             dx00             = _mm_sub_ps(ix0,jx0);
 612             dy00             = _mm_sub_ps(iy0,jy0);
 613             dz00             = _mm_sub_ps(iz0,jz0);
 614
 615             /* Calculate squared distance and things based on it */
 616             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 617
 618             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 619
 620             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 621
 622             /* Load parameters for j particles */
 623             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 624                                                               charge+jnrC+0,charge+jnrD+0);
 625             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 626                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 627             vdwjidx0A        = 2*vdwtype[jnrA+0];
 628             vdwjidx0B        = 2*vdwtype[jnrB+0];
 629             vdwjidx0C        = 2*vdwtype[jnrC+0];
 630             vdwjidx0D        = 2*vdwtype[jnrD+0];
 631
 632             /**************************
 633              * CALCULATE INTERACTIONS *
 634              **************************/
 635
 636             r00              = _mm_mul_ps(rsq00,rinv00);
 637
 638             /* Compute parameters for interactions between i and j atoms */
 639             qq00             = _mm_mul_ps(iq0,jq0);
 640             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 641                                          vdwparam+vdwioffset0+vdwjidx0B,
 642                                          vdwparam+vdwioffset0+vdwjidx0C,
 643                                          vdwparam+vdwioffset0+vdwjidx0D,
 644                                          &c6_00,&c12_00);
 645
 646             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 647             isaprod          = _mm_mul_ps(isai0,isaj0);
 648             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 649             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 650
 651             /* Calculate generalized born table index - this is a separate table from the normal one,
 652              * but we use the same procedure by multiplying r with scale and truncating to integer.
 653              */
 654             rt               = _mm_mul_ps(r00,gbscale);
 655             gbitab           = _mm_cvttps_epi32(rt);
 656             gbeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 657             gbitab           = _mm_slli_epi32(gbitab,2);
 658             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 659             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 660             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 661             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 662             _MM_TRANSPOSE4_PS(Y,F,G,H);
 663             Heps             = _mm_mul_ps(gbeps,H);
 664             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 665             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 666             vgb              = _mm_mul_ps(gbqqfactor,VV);
 667
 668             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 669             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 670             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 671             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 672             fjptrA           = dvda+jnrA;
 673             fjptrB           = dvda+jnrB;
 674             fjptrC           = dvda+jnrC;
 675             fjptrD           = dvda+jnrD;
 676             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 677             velec            = _mm_mul_ps(qq00,rinv00);
 678             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 679
 680             /* LENNARD-JONES DISPERSION/REPULSION */
 681
 682             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 683             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 684
 685             fscal            = _mm_add_ps(felec,fvdw);
 686
 687             /* Calculate temporary vectorial force */
 688             tx               = _mm_mul_ps(fscal,dx00);
 689             ty               = _mm_mul_ps(fscal,dy00);
 690             tz               = _mm_mul_ps(fscal,dz00);
 691
 692             /* Update vectorial force */
 693             fix0             = _mm_add_ps(fix0,tx);
 694             fiy0             = _mm_add_ps(fiy0,ty);
 695             fiz0             = _mm_add_ps(fiz0,tz);
 696
 697             fjptrA             = f+j_coord_offsetA;
 698             fjptrB             = f+j_coord_offsetB;
 699             fjptrC             = f+j_coord_offsetC;
 700             fjptrD             = f+j_coord_offsetD;
 701             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 702
 703             /* Inner loop uses 64 flops */
 704         }
 705
 706         if(jidx<j_index_end)
 707         {
 708
 709             /* Get j neighbor index, and coordinate index */
 710             jnrlistA         = jjnr[jidx];
 711             jnrlistB         = jjnr[jidx+1];
 712             jnrlistC         = jjnr[jidx+2];
 713             jnrlistD         = jjnr[jidx+3];
 714             /* Sign of each element will be negative for non-real atoms.
 715              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 716              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 717              */
 718             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 719             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 720             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 721             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 722             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 723             j_coord_offsetA  = DIM*jnrA;
 724             j_coord_offsetB  = DIM*jnrB;
 725             j_coord_offsetC  = DIM*jnrC;
 726             j_coord_offsetD  = DIM*jnrD;
 727
 728             /* load j atom coordinates */
 729             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 730                                               x+j_coord_offsetC,x+j_coord_offsetD,
 731                                               &jx0,&jy0,&jz0);
 732
 733             /* Calculate displacement vector */
 734             dx00             = _mm_sub_ps(ix0,jx0);
 735             dy00             = _mm_sub_ps(iy0,jy0);
 736             dz00             = _mm_sub_ps(iz0,jz0);
 737
 738             /* Calculate squared distance and things based on it */
 739             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 740
 741             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 742
 743             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 744
 745             /* Load parameters for j particles */
 746             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 747                                                               charge+jnrC+0,charge+jnrD+0);
 748             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 749                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 750             vdwjidx0A        = 2*vdwtype[jnrA+0];
 751             vdwjidx0B        = 2*vdwtype[jnrB+0];
 752             vdwjidx0C        = 2*vdwtype[jnrC+0];
 753             vdwjidx0D        = 2*vdwtype[jnrD+0];
 754
 755             /**************************
 756              * CALCULATE INTERACTIONS *
 757              **************************/
 758
 759             r00              = _mm_mul_ps(rsq00,rinv00);
 760             r00              = _mm_andnot_ps(dummy_mask,r00);
 761
 762             /* Compute parameters for interactions between i and j atoms */
 763             qq00             = _mm_mul_ps(iq0,jq0);
 764             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 765                                          vdwparam+vdwioffset0+vdwjidx0B,
 766                                          vdwparam+vdwioffset0+vdwjidx0C,
 767                                          vdwparam+vdwioffset0+vdwjidx0D,
 768                                          &c6_00,&c12_00);
 769
 770             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 771             isaprod          = _mm_mul_ps(isai0,isaj0);
 772             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 773             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 774
 775             /* Calculate generalized born table index - this is a separate table from the normal one,
 776              * but we use the same procedure by multiplying r with scale and truncating to integer.
 777              */
 778             rt               = _mm_mul_ps(r00,gbscale);
 779             gbitab           = _mm_cvttps_epi32(rt);
 780             gbeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 781             gbitab           = _mm_slli_epi32(gbitab,2);
 782             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 783             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 784             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 785             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 786             _MM_TRANSPOSE4_PS(Y,F,G,H);
 787             Heps             = _mm_mul_ps(gbeps,H);
 788             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 789             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 790             vgb              = _mm_mul_ps(gbqqfactor,VV);
 791
 792             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 793             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 794             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 795             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 796             /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
 797             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 798             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 799             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 800             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 801             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 802             velec            = _mm_mul_ps(qq00,rinv00);
 803             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 804
 805             /* LENNARD-JONES DISPERSION/REPULSION */
 806
 807             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 808             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 809
 810             fscal            = _mm_add_ps(felec,fvdw);
 811
 812             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 813
 814             /* Calculate temporary vectorial force */
 815             tx               = _mm_mul_ps(fscal,dx00);
 816             ty               = _mm_mul_ps(fscal,dy00);
 817             tz               = _mm_mul_ps(fscal,dz00);
 818
 819             /* Update vectorial force */
 820             fix0             = _mm_add_ps(fix0,tx);
 821             fiy0             = _mm_add_ps(fiy0,ty);
 822             fiz0             = _mm_add_ps(fiz0,tz);
 823
 824             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 825             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 826             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 827             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 828             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 829
 830             /* Inner loop uses 65 flops */
 831         }
 832
 833         /* End of innermost loop */
 834
 835         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 836                                               f+i_coord_offset,fshift+i_shift_offset);
 837
 838         dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
 839         gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
 840
 841         /* Increment number of inner iterations */
 842         inneriter                  += j_index_end - j_index_start;
 843
 844         /* Outer loop uses 7 flops */
 845     }
 846
 847     /* Increment number of outer iterations */
 848     outeriter        += nri;
 849
 850     /* Update outer/inner flops */
 851
 852     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*65);
 853 }