src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecGB_VdwLJ_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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/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_ElecGB_VdwLJ_GeomP1P1_VF_sse2_single
  52  * Electrostatics interaction: GeneralizedBorn
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecGB_VdwLJ_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     __m128i          gbitab;
  91     __m128           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
  92     __m128           minushalf = _mm_set1_ps(-0.5);
  93     real             *invsqrta,*dvda,*gbtab;
  94     int              nvdwtype;
  95     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  96     int              *vdwtype;
  97     real             *vdwparam;
  98     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  99     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 100     __m128i          vfitab;
 101     __m128i          ifour       = _mm_set1_epi32(4);
 102     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 103     real             *vftab;
 104     __m128           dummy_mask,cutoff_mask;
 105     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 106     __m128           one     = _mm_set1_ps(1.0);
 107     __m128           two     = _mm_set1_ps(2.0);
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = _mm_set1_ps(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     invsqrta         = fr->invsqrta;
 126     dvda             = fr->dvda;
 127     gbtabscale       = _mm_set1_ps(fr->gbtab.scale);
 128     gbtab            = fr->gbtab.data;
 129     gbinvepsdiff     = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 130
 131     /* Avoid stupid compiler warnings */
 132     jnrA = jnrB = jnrC = jnrD = 0;
 133     j_coord_offsetA = 0;
 134     j_coord_offsetB = 0;
 135     j_coord_offsetC = 0;
 136     j_coord_offsetD = 0;
 137
 138     outeriter        = 0;
 139     inneriter        = 0;
 140
 141     for(iidx=0;iidx<4*DIM;iidx++)
 142     {
 143         scratch[iidx] = 0.0;
 144     }
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151
 152         /* Load limits for loop over neighbors */
 153         j_index_start    = jindex[iidx];
 154         j_index_end      = jindex[iidx+1];
 155
 156         /* Get outer coordinate index */
 157         inr              = iinr[iidx];
 158         i_coord_offset   = DIM*inr;
 159
 160         /* Load i particle coords and add shift vector */
 161         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 162
 163         fix0             = _mm_setzero_ps();
 164         fiy0             = _mm_setzero_ps();
 165         fiz0             = _mm_setzero_ps();
 166
 167         /* Load parameters for i particles */
 168         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 169         isai0            = _mm_load1_ps(invsqrta+inr+0);
 170         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 171
 172         /* Reset potential sums */
 173         velecsum         = _mm_setzero_ps();
 174         vgbsum           = _mm_setzero_ps();
 175         vvdwsum          = _mm_setzero_ps();
 176         dvdasum          = _mm_setzero_ps();
 177
 178         /* Start inner kernel loop */
 179         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 180         {
 181
 182             /* Get j neighbor index, and coordinate index */
 183             jnrA             = jjnr[jidx];
 184             jnrB             = jjnr[jidx+1];
 185             jnrC             = jjnr[jidx+2];
 186             jnrD             = jjnr[jidx+3];
 187             j_coord_offsetA  = DIM*jnrA;
 188             j_coord_offsetB  = DIM*jnrB;
 189             j_coord_offsetC  = DIM*jnrC;
 190             j_coord_offsetD  = DIM*jnrD;
 191
 192             /* load j atom coordinates */
 193             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 194                                               x+j_coord_offsetC,x+j_coord_offsetD,
 195                                               &jx0,&jy0,&jz0);
 196
 197             /* Calculate displacement vector */
 198             dx00             = _mm_sub_ps(ix0,jx0);
 199             dy00             = _mm_sub_ps(iy0,jy0);
 200             dz00             = _mm_sub_ps(iz0,jz0);
 201
 202             /* Calculate squared distance and things based on it */
 203             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 204
 205             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 206
 207             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 208
 209             /* Load parameters for j particles */
 210             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 211                                                               charge+jnrC+0,charge+jnrD+0);
 212             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 213                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 214             vdwjidx0A        = 2*vdwtype[jnrA+0];
 215             vdwjidx0B        = 2*vdwtype[jnrB+0];
 216             vdwjidx0C        = 2*vdwtype[jnrC+0];
 217             vdwjidx0D        = 2*vdwtype[jnrD+0];
 218
 219             /**************************
 220              * CALCULATE INTERACTIONS *
 221              **************************/
 222
 223             r00              = _mm_mul_ps(rsq00,rinv00);
 224
 225             /* Compute parameters for interactions between i and j atoms */
 226             qq00             = _mm_mul_ps(iq0,jq0);
 227             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 228                                          vdwparam+vdwioffset0+vdwjidx0B,
 229                                          vdwparam+vdwioffset0+vdwjidx0C,
 230                                          vdwparam+vdwioffset0+vdwjidx0D,
 231                                          &c6_00,&c12_00);
 232
 233             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 234             isaprod          = _mm_mul_ps(isai0,isaj0);
 235             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 236             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 237
 238             /* Calculate generalized born table index - this is a separate table from the normal one,
 239              * but we use the same procedure by multiplying r with scale and truncating to integer.
 240              */
 241             rt               = _mm_mul_ps(r00,gbscale);
 242             gbitab           = _mm_cvttps_epi32(rt);
 243             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 244             gbitab           = _mm_slli_epi32(gbitab,2);
 245
 246             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 247             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 248             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 249             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 250             _MM_TRANSPOSE4_PS(Y,F,G,H);
 251             Heps             = _mm_mul_ps(gbeps,H);
 252             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 253             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 254             vgb              = _mm_mul_ps(gbqqfactor,VV);
 255
 256             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 257             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 258             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 259             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 260             fjptrA           = dvda+jnrA;
 261             fjptrB           = dvda+jnrB;
 262             fjptrC           = dvda+jnrC;
 263             fjptrD           = dvda+jnrD;
 264             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 265             velec            = _mm_mul_ps(qq00,rinv00);
 266             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 267
 268             /* LENNARD-JONES DISPERSION/REPULSION */
 269
 270             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 271             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 272             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 273             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 274             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 275
 276             /* Update potential sum for this i atom from the interaction with this j atom. */
 277             velecsum         = _mm_add_ps(velecsum,velec);
 278             vgbsum           = _mm_add_ps(vgbsum,vgb);
 279             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 280
 281             fscal            = _mm_add_ps(felec,fvdw);
 282
 283             /* Calculate temporary vectorial force */
 284             tx               = _mm_mul_ps(fscal,dx00);
 285             ty               = _mm_mul_ps(fscal,dy00);
 286             tz               = _mm_mul_ps(fscal,dz00);
 287
 288             /* Update vectorial force */
 289             fix0             = _mm_add_ps(fix0,tx);
 290             fiy0             = _mm_add_ps(fiy0,ty);
 291             fiz0             = _mm_add_ps(fiz0,tz);
 292
 293             fjptrA             = f+j_coord_offsetA;
 294             fjptrB             = f+j_coord_offsetB;
 295             fjptrC             = f+j_coord_offsetC;
 296             fjptrD             = f+j_coord_offsetD;
 297             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 298
 299             /* Inner loop uses 71 flops */
 300         }
 301
 302         if(jidx<j_index_end)
 303         {
 304
 305             /* Get j neighbor index, and coordinate index */
 306             jnrlistA         = jjnr[jidx];
 307             jnrlistB         = jjnr[jidx+1];
 308             jnrlistC         = jjnr[jidx+2];
 309             jnrlistD         = jjnr[jidx+3];
 310             /* Sign of each element will be negative for non-real atoms.
 311              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 312              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 313              */
 314             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 315             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 316             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 317             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 318             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 319             j_coord_offsetA  = DIM*jnrA;
 320             j_coord_offsetB  = DIM*jnrB;
 321             j_coord_offsetC  = DIM*jnrC;
 322             j_coord_offsetD  = DIM*jnrD;
 323
 324             /* load j atom coordinates */
 325             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 326                                               x+j_coord_offsetC,x+j_coord_offsetD,
 327                                               &jx0,&jy0,&jz0);
 328
 329             /* Calculate displacement vector */
 330             dx00             = _mm_sub_ps(ix0,jx0);
 331             dy00             = _mm_sub_ps(iy0,jy0);
 332             dz00             = _mm_sub_ps(iz0,jz0);
 333
 334             /* Calculate squared distance and things based on it */
 335             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 336
 337             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 338
 339             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 340
 341             /* Load parameters for j particles */
 342             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 343                                                               charge+jnrC+0,charge+jnrD+0);
 344             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 345                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 346             vdwjidx0A        = 2*vdwtype[jnrA+0];
 347             vdwjidx0B        = 2*vdwtype[jnrB+0];
 348             vdwjidx0C        = 2*vdwtype[jnrC+0];
 349             vdwjidx0D        = 2*vdwtype[jnrD+0];
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             r00              = _mm_mul_ps(rsq00,rinv00);
 356             r00              = _mm_andnot_ps(dummy_mask,r00);
 357
 358             /* Compute parameters for interactions between i and j atoms */
 359             qq00             = _mm_mul_ps(iq0,jq0);
 360             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 361                                          vdwparam+vdwioffset0+vdwjidx0B,
 362                                          vdwparam+vdwioffset0+vdwjidx0C,
 363                                          vdwparam+vdwioffset0+vdwjidx0D,
 364                                          &c6_00,&c12_00);
 365
 366             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 367             isaprod          = _mm_mul_ps(isai0,isaj0);
 368             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 369             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 370
 371             /* Calculate generalized born table index - this is a separate table from the normal one,
 372              * but we use the same procedure by multiplying r with scale and truncating to integer.
 373              */
 374             rt               = _mm_mul_ps(r00,gbscale);
 375             gbitab           = _mm_cvttps_epi32(rt);
 376             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 377             gbitab           = _mm_slli_epi32(gbitab,2);
 378
 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             dvdatmp          = _mm_andnot_ps(dummy_mask,dvdatmp);
 393             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 394             /* 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. */
 395             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 396             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 397             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 398             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 399             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 400             velec            = _mm_mul_ps(qq00,rinv00);
 401             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 402
 403             /* LENNARD-JONES DISPERSION/REPULSION */
 404
 405             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 406             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 407             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 408             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 409             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 410
 411             /* Update potential sum for this i atom from the interaction with this j atom. */
 412             velec            = _mm_andnot_ps(dummy_mask,velec);
 413             velecsum         = _mm_add_ps(velecsum,velec);
 414             vgb              = _mm_andnot_ps(dummy_mask,vgb);
 415             vgbsum           = _mm_add_ps(vgbsum,vgb);
 416             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 417             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 418
 419             fscal            = _mm_add_ps(felec,fvdw);
 420
 421             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 422
 423             /* Calculate temporary vectorial force */
 424             tx               = _mm_mul_ps(fscal,dx00);
 425             ty               = _mm_mul_ps(fscal,dy00);
 426             tz               = _mm_mul_ps(fscal,dz00);
 427
 428             /* Update vectorial force */
 429             fix0             = _mm_add_ps(fix0,tx);
 430             fiy0             = _mm_add_ps(fiy0,ty);
 431             fiz0             = _mm_add_ps(fiz0,tz);
 432
 433             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 434             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 435             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 436             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 437             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 438
 439             /* Inner loop uses 72 flops */
 440         }
 441
 442         /* End of innermost loop */
 443
 444         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 445                                               f+i_coord_offset,fshift+i_shift_offset);
 446
 447         ggid                        = gid[iidx];
 448         /* Update potential energies */
 449         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 450         gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
 451         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 452         dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
 453         gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
 454
 455         /* Increment number of inner iterations */
 456         inneriter                  += j_index_end - j_index_start;
 457
 458         /* Outer loop uses 10 flops */
 459     }
 460
 461     /* Increment number of outer iterations */
 462     outeriter        += nri;
 463
 464     /* Update outer/inner flops */
 465
 466     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*72);
 467 }
 468 /*
 469  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_single
 470  * Electrostatics interaction: GeneralizedBorn
 471  * VdW interaction:            LennardJones
 472  * Geometry:                   Particle-Particle
 473  * Calculate force/pot:        Force
 474  */
 475 void
 476 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_single
 477                     (t_nblist                    * gmx_restrict       nlist,
 478                      rvec                        * gmx_restrict          xx,
 479                      rvec                        * gmx_restrict          ff,
 480                      t_forcerec                  * gmx_restrict          fr,
 481                      t_mdatoms                   * gmx_restrict     mdatoms,
 482                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 483                      t_nrnb                      * gmx_restrict        nrnb)
 484 {
 485     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 486      * just 0 for non-waters.
 487      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 488      * jnr indices corresponding to data put in the four positions in the SIMD register.
 489      */
 490     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 491     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 492     int              jnrA,jnrB,jnrC,jnrD;
 493     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 494     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 495     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 496     real             rcutoff_scalar;
 497     real             *shiftvec,*fshift,*x,*f;
 498     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 499     real             scratch[4*DIM];
 500     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 501     int              vdwioffset0;
 502     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 503     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 504     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 505     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 506     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 507     real             *charge;
 508     __m128i          gbitab;
 509     __m128           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
 510     __m128           minushalf = _mm_set1_ps(-0.5);
 511     real             *invsqrta,*dvda,*gbtab;
 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     __m128           dummy_mask,cutoff_mask;
 523     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 524     __m128           one     = _mm_set1_ps(1.0);
 525     __m128           two     = _mm_set1_ps(2.0);
 526     x                = xx[0];
 527     f                = ff[0];
 528
 529     nri              = nlist->nri;
 530     iinr             = nlist->iinr;
 531     jindex           = nlist->jindex;
 532     jjnr             = nlist->jjnr;
 533     shiftidx         = nlist->shift;
 534     gid              = nlist->gid;
 535     shiftvec         = fr->shift_vec[0];
 536     fshift           = fr->fshift[0];
 537     facel            = _mm_set1_ps(fr->epsfac);
 538     charge           = mdatoms->chargeA;
 539     nvdwtype         = fr->ntype;
 540     vdwparam         = fr->nbfp;
 541     vdwtype          = mdatoms->typeA;
 542
 543     invsqrta         = fr->invsqrta;
 544     dvda             = fr->dvda;
 545     gbtabscale       = _mm_set1_ps(fr->gbtab.scale);
 546     gbtab            = fr->gbtab.data;
 547     gbinvepsdiff     = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 548
 549     /* Avoid stupid compiler warnings */
 550     jnrA = jnrB = jnrC = jnrD = 0;
 551     j_coord_offsetA = 0;
 552     j_coord_offsetB = 0;
 553     j_coord_offsetC = 0;
 554     j_coord_offsetD = 0;
 555
 556     outeriter        = 0;
 557     inneriter        = 0;
 558
 559     for(iidx=0;iidx<4*DIM;iidx++)
 560     {
 561         scratch[iidx] = 0.0;
 562     }
 563
 564     /* Start outer loop over neighborlists */
 565     for(iidx=0; iidx<nri; iidx++)
 566     {
 567         /* Load shift vector for this list */
 568         i_shift_offset   = DIM*shiftidx[iidx];
 569
 570         /* Load limits for loop over neighbors */
 571         j_index_start    = jindex[iidx];
 572         j_index_end      = jindex[iidx+1];
 573
 574         /* Get outer coordinate index */
 575         inr              = iinr[iidx];
 576         i_coord_offset   = DIM*inr;
 577
 578         /* Load i particle coords and add shift vector */
 579         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 580
 581         fix0             = _mm_setzero_ps();
 582         fiy0             = _mm_setzero_ps();
 583         fiz0             = _mm_setzero_ps();
 584
 585         /* Load parameters for i particles */
 586         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 587         isai0            = _mm_load1_ps(invsqrta+inr+0);
 588         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 589
 590         dvdasum          = _mm_setzero_ps();
 591
 592         /* Start inner kernel loop */
 593         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 594         {
 595
 596             /* Get j neighbor index, and coordinate index */
 597             jnrA             = jjnr[jidx];
 598             jnrB             = jjnr[jidx+1];
 599             jnrC             = jjnr[jidx+2];
 600             jnrD             = jjnr[jidx+3];
 601             j_coord_offsetA  = DIM*jnrA;
 602             j_coord_offsetB  = DIM*jnrB;
 603             j_coord_offsetC  = DIM*jnrC;
 604             j_coord_offsetD  = DIM*jnrD;
 605
 606             /* load j atom coordinates */
 607             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 608                                               x+j_coord_offsetC,x+j_coord_offsetD,
 609                                               &jx0,&jy0,&jz0);
 610
 611             /* Calculate displacement vector */
 612             dx00             = _mm_sub_ps(ix0,jx0);
 613             dy00             = _mm_sub_ps(iy0,jy0);
 614             dz00             = _mm_sub_ps(iz0,jz0);
 615
 616             /* Calculate squared distance and things based on it */
 617             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 618
 619             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 620
 621             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 622
 623             /* Load parameters for j particles */
 624             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 625                                                               charge+jnrC+0,charge+jnrD+0);
 626             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 627                                                               invsqrta+jnrC+0,invsqrta+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             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 648             isaprod          = _mm_mul_ps(isai0,isaj0);
 649             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 650             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 651
 652             /* Calculate generalized born table index - this is a separate table from the normal one,
 653              * but we use the same procedure by multiplying r with scale and truncating to integer.
 654              */
 655             rt               = _mm_mul_ps(r00,gbscale);
 656             gbitab           = _mm_cvttps_epi32(rt);
 657             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 658             gbitab           = _mm_slli_epi32(gbitab,2);
 659
 660             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 661             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 662             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 663             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 664             _MM_TRANSPOSE4_PS(Y,F,G,H);
 665             Heps             = _mm_mul_ps(gbeps,H);
 666             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 667             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 668             vgb              = _mm_mul_ps(gbqqfactor,VV);
 669
 670             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 671             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 672             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 673             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 674             fjptrA           = dvda+jnrA;
 675             fjptrB           = dvda+jnrB;
 676             fjptrC           = dvda+jnrC;
 677             fjptrD           = dvda+jnrD;
 678             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 679             velec            = _mm_mul_ps(qq00,rinv00);
 680             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 681
 682             /* LENNARD-JONES DISPERSION/REPULSION */
 683
 684             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 685             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 686
 687             fscal            = _mm_add_ps(felec,fvdw);
 688
 689             /* Calculate temporary vectorial force */
 690             tx               = _mm_mul_ps(fscal,dx00);
 691             ty               = _mm_mul_ps(fscal,dy00);
 692             tz               = _mm_mul_ps(fscal,dz00);
 693
 694             /* Update vectorial force */
 695             fix0             = _mm_add_ps(fix0,tx);
 696             fiy0             = _mm_add_ps(fiy0,ty);
 697             fiz0             = _mm_add_ps(fiz0,tz);
 698
 699             fjptrA             = f+j_coord_offsetA;
 700             fjptrB             = f+j_coord_offsetB;
 701             fjptrC             = f+j_coord_offsetC;
 702             fjptrD             = f+j_coord_offsetD;
 703             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 704
 705             /* Inner loop uses 64 flops */
 706         }
 707
 708         if(jidx<j_index_end)
 709         {
 710
 711             /* Get j neighbor index, and coordinate index */
 712             jnrlistA         = jjnr[jidx];
 713             jnrlistB         = jjnr[jidx+1];
 714             jnrlistC         = jjnr[jidx+2];
 715             jnrlistD         = jjnr[jidx+3];
 716             /* Sign of each element will be negative for non-real atoms.
 717              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 718              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 719              */
 720             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 721             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 722             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 723             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 724             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 725             j_coord_offsetA  = DIM*jnrA;
 726             j_coord_offsetB  = DIM*jnrB;
 727             j_coord_offsetC  = DIM*jnrC;
 728             j_coord_offsetD  = DIM*jnrD;
 729
 730             /* load j atom coordinates */
 731             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 732                                               x+j_coord_offsetC,x+j_coord_offsetD,
 733                                               &jx0,&jy0,&jz0);
 734
 735             /* Calculate displacement vector */
 736             dx00             = _mm_sub_ps(ix0,jx0);
 737             dy00             = _mm_sub_ps(iy0,jy0);
 738             dz00             = _mm_sub_ps(iz0,jz0);
 739
 740             /* Calculate squared distance and things based on it */
 741             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 742
 743             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 744
 745             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 746
 747             /* Load parameters for j particles */
 748             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 749                                                               charge+jnrC+0,charge+jnrD+0);
 750             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 751                                                               invsqrta+jnrC+0,invsqrta+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             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 773             isaprod          = _mm_mul_ps(isai0,isaj0);
 774             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 775             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 776
 777             /* Calculate generalized born table index - this is a separate table from the normal one,
 778              * but we use the same procedure by multiplying r with scale and truncating to integer.
 779              */
 780             rt               = _mm_mul_ps(r00,gbscale);
 781             gbitab           = _mm_cvttps_epi32(rt);
 782             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 783             gbitab           = _mm_slli_epi32(gbitab,2);
 784
 785             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 786             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 787             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 788             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 789             _MM_TRANSPOSE4_PS(Y,F,G,H);
 790             Heps             = _mm_mul_ps(gbeps,H);
 791             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 792             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 793             vgb              = _mm_mul_ps(gbqqfactor,VV);
 794
 795             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 796             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 797             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 798             dvdatmp          = _mm_andnot_ps(dummy_mask,dvdatmp);
 799             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 800             /* 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. */
 801             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 802             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 803             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 804             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 805             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 806             velec            = _mm_mul_ps(qq00,rinv00);
 807             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 808
 809             /* LENNARD-JONES DISPERSION/REPULSION */
 810
 811             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 812             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 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 65 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         dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
 843         gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
 844
 845         /* Increment number of inner iterations */
 846         inneriter                  += j_index_end - j_index_start;
 847
 848         /* Outer loop uses 7 flops */
 849     }
 850
 851     /* Increment number of outer iterations */
 852     outeriter        += nri;
 853
 854     /* Update outer/inner flops */
 855
 856     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*65);
 857 }