src/gromacs/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) 2012,2013,2014, 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 sse4_1_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_sse4_1_single.h"
  48 #include "kernelutil_x86_sse4_1_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_sse4_1_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_sse4_1_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_round_ps(rt, _MM_FROUND_FLOOR));
 244             gbitab           = _mm_slli_epi32(gbitab,2);
 245             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 246             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 247             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 248             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 249             _MM_TRANSPOSE4_PS(Y,F,G,H);
 250             Heps             = _mm_mul_ps(gbeps,H);
 251             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 252             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 253             vgb              = _mm_mul_ps(gbqqfactor,VV);
 254
 255             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 256             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 257             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 258             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 259             fjptrA           = dvda+jnrA;
 260             fjptrB           = dvda+jnrB;
 261             fjptrC           = dvda+jnrC;
 262             fjptrD           = dvda+jnrD;
 263             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 264             velec            = _mm_mul_ps(qq00,rinv00);
 265             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 266
 267             /* LENNARD-JONES DISPERSION/REPULSION */
 268
 269             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 270             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 271             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 272             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 273             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 274
 275             /* Update potential sum for this i atom from the interaction with this j atom. */
 276             velecsum         = _mm_add_ps(velecsum,velec);
 277             vgbsum           = _mm_add_ps(vgbsum,vgb);
 278             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 279
 280             fscal            = _mm_add_ps(felec,fvdw);
 281
 282             /* Calculate temporary vectorial force */
 283             tx               = _mm_mul_ps(fscal,dx00);
 284             ty               = _mm_mul_ps(fscal,dy00);
 285             tz               = _mm_mul_ps(fscal,dz00);
 286
 287             /* Update vectorial force */
 288             fix0             = _mm_add_ps(fix0,tx);
 289             fiy0             = _mm_add_ps(fiy0,ty);
 290             fiz0             = _mm_add_ps(fiz0,tz);
 291
 292             fjptrA             = f+j_coord_offsetA;
 293             fjptrB             = f+j_coord_offsetB;
 294             fjptrC             = f+j_coord_offsetC;
 295             fjptrD             = f+j_coord_offsetD;
 296             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 297
 298             /* Inner loop uses 71 flops */
 299         }
 300
 301         if(jidx<j_index_end)
 302         {
 303
 304             /* Get j neighbor index, and coordinate index */
 305             jnrlistA         = jjnr[jidx];
 306             jnrlistB         = jjnr[jidx+1];
 307             jnrlistC         = jjnr[jidx+2];
 308             jnrlistD         = jjnr[jidx+3];
 309             /* Sign of each element will be negative for non-real atoms.
 310              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 311              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 312              */
 313             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 314             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 315             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 316             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 317             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 318             j_coord_offsetA  = DIM*jnrA;
 319             j_coord_offsetB  = DIM*jnrB;
 320             j_coord_offsetC  = DIM*jnrC;
 321             j_coord_offsetD  = DIM*jnrD;
 322
 323             /* load j atom coordinates */
 324             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 325                                               x+j_coord_offsetC,x+j_coord_offsetD,
 326                                               &jx0,&jy0,&jz0);
 327
 328             /* Calculate displacement vector */
 329             dx00             = _mm_sub_ps(ix0,jx0);
 330             dy00             = _mm_sub_ps(iy0,jy0);
 331             dz00             = _mm_sub_ps(iz0,jz0);
 332
 333             /* Calculate squared distance and things based on it */
 334             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 335
 336             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 337
 338             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 339
 340             /* Load parameters for j particles */
 341             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 342                                                               charge+jnrC+0,charge+jnrD+0);
 343             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 344                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 345             vdwjidx0A        = 2*vdwtype[jnrA+0];
 346             vdwjidx0B        = 2*vdwtype[jnrB+0];
 347             vdwjidx0C        = 2*vdwtype[jnrC+0];
 348             vdwjidx0D        = 2*vdwtype[jnrD+0];
 349
 350             /**************************
 351              * CALCULATE INTERACTIONS *
 352              **************************/
 353
 354             r00              = _mm_mul_ps(rsq00,rinv00);
 355             r00              = _mm_andnot_ps(dummy_mask,r00);
 356
 357             /* Compute parameters for interactions between i and j atoms */
 358             qq00             = _mm_mul_ps(iq0,jq0);
 359             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 360                                          vdwparam+vdwioffset0+vdwjidx0B,
 361                                          vdwparam+vdwioffset0+vdwjidx0C,
 362                                          vdwparam+vdwioffset0+vdwjidx0D,
 363                                          &c6_00,&c12_00);
 364
 365             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 366             isaprod          = _mm_mul_ps(isai0,isaj0);
 367             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 368             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 369
 370             /* Calculate generalized born table index - this is a separate table from the normal one,
 371              * but we use the same procedure by multiplying r with scale and truncating to integer.
 372              */
 373             rt               = _mm_mul_ps(r00,gbscale);
 374             gbitab           = _mm_cvttps_epi32(rt);
 375             gbeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 376             gbitab           = _mm_slli_epi32(gbitab,2);
 377             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 378             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 379             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 380             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 381             _MM_TRANSPOSE4_PS(Y,F,G,H);
 382             Heps             = _mm_mul_ps(gbeps,H);
 383             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 384             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 385             vgb              = _mm_mul_ps(gbqqfactor,VV);
 386
 387             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 388             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 389             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 390             dvdatmp          = _mm_andnot_ps(dummy_mask,dvdatmp);
 391             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 392             /* 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. */
 393             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 394             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 395             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 396             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 397             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 398             velec            = _mm_mul_ps(qq00,rinv00);
 399             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 400
 401             /* LENNARD-JONES DISPERSION/REPULSION */
 402
 403             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 404             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 405             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 406             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 407             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 408
 409             /* Update potential sum for this i atom from the interaction with this j atom. */
 410             velec            = _mm_andnot_ps(dummy_mask,velec);
 411             velecsum         = _mm_add_ps(velecsum,velec);
 412             vgb              = _mm_andnot_ps(dummy_mask,vgb);
 413             vgbsum           = _mm_add_ps(vgbsum,vgb);
 414             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 415             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 416
 417             fscal            = _mm_add_ps(felec,fvdw);
 418
 419             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 420
 421             /* Calculate temporary vectorial force */
 422             tx               = _mm_mul_ps(fscal,dx00);
 423             ty               = _mm_mul_ps(fscal,dy00);
 424             tz               = _mm_mul_ps(fscal,dz00);
 425
 426             /* Update vectorial force */
 427             fix0             = _mm_add_ps(fix0,tx);
 428             fiy0             = _mm_add_ps(fiy0,ty);
 429             fiz0             = _mm_add_ps(fiz0,tz);
 430
 431             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 432             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 433             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 434             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 435             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 436
 437             /* Inner loop uses 72 flops */
 438         }
 439
 440         /* End of innermost loop */
 441
 442         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 443                                               f+i_coord_offset,fshift+i_shift_offset);
 444
 445         ggid                        = gid[iidx];
 446         /* Update potential energies */
 447         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 448         gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
 449         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 450         dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
 451         gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
 452
 453         /* Increment number of inner iterations */
 454         inneriter                  += j_index_end - j_index_start;
 455
 456         /* Outer loop uses 10 flops */
 457     }
 458
 459     /* Increment number of outer iterations */
 460     outeriter        += nri;
 461
 462     /* Update outer/inner flops */
 463
 464     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*72);
 465 }
 466 /*
 467  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse4_1_single
 468  * Electrostatics interaction: GeneralizedBorn
 469  * VdW interaction:            LennardJones
 470  * Geometry:                   Particle-Particle
 471  * Calculate force/pot:        Force
 472  */
 473 void
 474 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse4_1_single
 475                     (t_nblist                    * gmx_restrict       nlist,
 476                      rvec                        * gmx_restrict          xx,
 477                      rvec                        * gmx_restrict          ff,
 478                      t_forcerec                  * gmx_restrict          fr,
 479                      t_mdatoms                   * gmx_restrict     mdatoms,
 480                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 481                      t_nrnb                      * gmx_restrict        nrnb)
 482 {
 483     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 484      * just 0 for non-waters.
 485      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 486      * jnr indices corresponding to data put in the four positions in the SIMD register.
 487      */
 488     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 489     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 490     int              jnrA,jnrB,jnrC,jnrD;
 491     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 492     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 493     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 494     real             rcutoff_scalar;
 495     real             *shiftvec,*fshift,*x,*f;
 496     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 497     real             scratch[4*DIM];
 498     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 499     int              vdwioffset0;
 500     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 501     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 502     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 503     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 504     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 505     real             *charge;
 506     __m128i          gbitab;
 507     __m128           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
 508     __m128           minushalf = _mm_set1_ps(-0.5);
 509     real             *invsqrta,*dvda,*gbtab;
 510     int              nvdwtype;
 511     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 512     int              *vdwtype;
 513     real             *vdwparam;
 514     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 515     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 516     __m128i          vfitab;
 517     __m128i          ifour       = _mm_set1_epi32(4);
 518     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 519     real             *vftab;
 520     __m128           dummy_mask,cutoff_mask;
 521     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 522     __m128           one     = _mm_set1_ps(1.0);
 523     __m128           two     = _mm_set1_ps(2.0);
 524     x                = xx[0];
 525     f                = ff[0];
 526
 527     nri              = nlist->nri;
 528     iinr             = nlist->iinr;
 529     jindex           = nlist->jindex;
 530     jjnr             = nlist->jjnr;
 531     shiftidx         = nlist->shift;
 532     gid              = nlist->gid;
 533     shiftvec         = fr->shift_vec[0];
 534     fshift           = fr->fshift[0];
 535     facel            = _mm_set1_ps(fr->epsfac);
 536     charge           = mdatoms->chargeA;
 537     nvdwtype         = fr->ntype;
 538     vdwparam         = fr->nbfp;
 539     vdwtype          = mdatoms->typeA;
 540
 541     invsqrta         = fr->invsqrta;
 542     dvda             = fr->dvda;
 543     gbtabscale       = _mm_set1_ps(fr->gbtab.scale);
 544     gbtab            = fr->gbtab.data;
 545     gbinvepsdiff     = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 546
 547     /* Avoid stupid compiler warnings */
 548     jnrA = jnrB = jnrC = jnrD = 0;
 549     j_coord_offsetA = 0;
 550     j_coord_offsetB = 0;
 551     j_coord_offsetC = 0;
 552     j_coord_offsetD = 0;
 553
 554     outeriter        = 0;
 555     inneriter        = 0;
 556
 557     for(iidx=0;iidx<4*DIM;iidx++)
 558     {
 559         scratch[iidx] = 0.0;
 560     }
 561
 562     /* Start outer loop over neighborlists */
 563     for(iidx=0; iidx<nri; iidx++)
 564     {
 565         /* Load shift vector for this list */
 566         i_shift_offset   = DIM*shiftidx[iidx];
 567
 568         /* Load limits for loop over neighbors */
 569         j_index_start    = jindex[iidx];
 570         j_index_end      = jindex[iidx+1];
 571
 572         /* Get outer coordinate index */
 573         inr              = iinr[iidx];
 574         i_coord_offset   = DIM*inr;
 575
 576         /* Load i particle coords and add shift vector */
 577         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 578
 579         fix0             = _mm_setzero_ps();
 580         fiy0             = _mm_setzero_ps();
 581         fiz0             = _mm_setzero_ps();
 582
 583         /* Load parameters for i particles */
 584         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 585         isai0            = _mm_load1_ps(invsqrta+inr+0);
 586         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 587
 588         dvdasum          = _mm_setzero_ps();
 589
 590         /* Start inner kernel loop */
 591         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 592         {
 593
 594             /* Get j neighbor index, and coordinate index */
 595             jnrA             = jjnr[jidx];
 596             jnrB             = jjnr[jidx+1];
 597             jnrC             = jjnr[jidx+2];
 598             jnrD             = jjnr[jidx+3];
 599             j_coord_offsetA  = DIM*jnrA;
 600             j_coord_offsetB  = DIM*jnrB;
 601             j_coord_offsetC  = DIM*jnrC;
 602             j_coord_offsetD  = DIM*jnrD;
 603
 604             /* load j atom coordinates */
 605             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 606                                               x+j_coord_offsetC,x+j_coord_offsetD,
 607                                               &jx0,&jy0,&jz0);
 608
 609             /* Calculate displacement vector */
 610             dx00             = _mm_sub_ps(ix0,jx0);
 611             dy00             = _mm_sub_ps(iy0,jy0);
 612             dz00             = _mm_sub_ps(iz0,jz0);
 613
 614             /* Calculate squared distance and things based on it */
 615             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 616
 617             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 618
 619             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 620
 621             /* Load parameters for j particles */
 622             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 623                                                               charge+jnrC+0,charge+jnrD+0);
 624             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 625                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 626             vdwjidx0A        = 2*vdwtype[jnrA+0];
 627             vdwjidx0B        = 2*vdwtype[jnrB+0];
 628             vdwjidx0C        = 2*vdwtype[jnrC+0];
 629             vdwjidx0D        = 2*vdwtype[jnrD+0];
 630
 631             /**************************
 632              * CALCULATE INTERACTIONS *
 633              **************************/
 634
 635             r00              = _mm_mul_ps(rsq00,rinv00);
 636
 637             /* Compute parameters for interactions between i and j atoms */
 638             qq00             = _mm_mul_ps(iq0,jq0);
 639             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 640                                          vdwparam+vdwioffset0+vdwjidx0B,
 641                                          vdwparam+vdwioffset0+vdwjidx0C,
 642                                          vdwparam+vdwioffset0+vdwjidx0D,
 643                                          &c6_00,&c12_00);
 644
 645             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 646             isaprod          = _mm_mul_ps(isai0,isaj0);
 647             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 648             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 649
 650             /* Calculate generalized born table index - this is a separate table from the normal one,
 651              * but we use the same procedure by multiplying r with scale and truncating to integer.
 652              */
 653             rt               = _mm_mul_ps(r00,gbscale);
 654             gbitab           = _mm_cvttps_epi32(rt);
 655             gbeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 656             gbitab           = _mm_slli_epi32(gbitab,2);
 657             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 658             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 659             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 660             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 661             _MM_TRANSPOSE4_PS(Y,F,G,H);
 662             Heps             = _mm_mul_ps(gbeps,H);
 663             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 664             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 665             vgb              = _mm_mul_ps(gbqqfactor,VV);
 666
 667             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 668             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 669             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 670             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 671             fjptrA           = dvda+jnrA;
 672             fjptrB           = dvda+jnrB;
 673             fjptrC           = dvda+jnrC;
 674             fjptrD           = dvda+jnrD;
 675             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 676             velec            = _mm_mul_ps(qq00,rinv00);
 677             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 678
 679             /* LENNARD-JONES DISPERSION/REPULSION */
 680
 681             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 682             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 683
 684             fscal            = _mm_add_ps(felec,fvdw);
 685
 686             /* Calculate temporary vectorial force */
 687             tx               = _mm_mul_ps(fscal,dx00);
 688             ty               = _mm_mul_ps(fscal,dy00);
 689             tz               = _mm_mul_ps(fscal,dz00);
 690
 691             /* Update vectorial force */
 692             fix0             = _mm_add_ps(fix0,tx);
 693             fiy0             = _mm_add_ps(fiy0,ty);
 694             fiz0             = _mm_add_ps(fiz0,tz);
 695
 696             fjptrA             = f+j_coord_offsetA;
 697             fjptrB             = f+j_coord_offsetB;
 698             fjptrC             = f+j_coord_offsetC;
 699             fjptrD             = f+j_coord_offsetD;
 700             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 701
 702             /* Inner loop uses 64 flops */
 703         }
 704
 705         if(jidx<j_index_end)
 706         {
 707
 708             /* Get j neighbor index, and coordinate index */
 709             jnrlistA         = jjnr[jidx];
 710             jnrlistB         = jjnr[jidx+1];
 711             jnrlistC         = jjnr[jidx+2];
 712             jnrlistD         = jjnr[jidx+3];
 713             /* Sign of each element will be negative for non-real atoms.
 714              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 715              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 716              */
 717             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 718             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 719             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 720             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 721             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 722             j_coord_offsetA  = DIM*jnrA;
 723             j_coord_offsetB  = DIM*jnrB;
 724             j_coord_offsetC  = DIM*jnrC;
 725             j_coord_offsetD  = DIM*jnrD;
 726
 727             /* load j atom coordinates */
 728             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 729                                               x+j_coord_offsetC,x+j_coord_offsetD,
 730                                               &jx0,&jy0,&jz0);
 731
 732             /* Calculate displacement vector */
 733             dx00             = _mm_sub_ps(ix0,jx0);
 734             dy00             = _mm_sub_ps(iy0,jy0);
 735             dz00             = _mm_sub_ps(iz0,jz0);
 736
 737             /* Calculate squared distance and things based on it */
 738             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 739
 740             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 741
 742             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 743
 744             /* Load parameters for j particles */
 745             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 746                                                               charge+jnrC+0,charge+jnrD+0);
 747             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 748                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 749             vdwjidx0A        = 2*vdwtype[jnrA+0];
 750             vdwjidx0B        = 2*vdwtype[jnrB+0];
 751             vdwjidx0C        = 2*vdwtype[jnrC+0];
 752             vdwjidx0D        = 2*vdwtype[jnrD+0];
 753
 754             /**************************
 755              * CALCULATE INTERACTIONS *
 756              **************************/
 757
 758             r00              = _mm_mul_ps(rsq00,rinv00);
 759             r00              = _mm_andnot_ps(dummy_mask,r00);
 760
 761             /* Compute parameters for interactions between i and j atoms */
 762             qq00             = _mm_mul_ps(iq0,jq0);
 763             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 764                                          vdwparam+vdwioffset0+vdwjidx0B,
 765                                          vdwparam+vdwioffset0+vdwjidx0C,
 766                                          vdwparam+vdwioffset0+vdwjidx0D,
 767                                          &c6_00,&c12_00);
 768
 769             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 770             isaprod          = _mm_mul_ps(isai0,isaj0);
 771             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 772             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 773
 774             /* Calculate generalized born table index - this is a separate table from the normal one,
 775              * but we use the same procedure by multiplying r with scale and truncating to integer.
 776              */
 777             rt               = _mm_mul_ps(r00,gbscale);
 778             gbitab           = _mm_cvttps_epi32(rt);
 779             gbeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 780             gbitab           = _mm_slli_epi32(gbitab,2);
 781             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 782             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 783             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 784             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 785             _MM_TRANSPOSE4_PS(Y,F,G,H);
 786             Heps             = _mm_mul_ps(gbeps,H);
 787             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 788             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 789             vgb              = _mm_mul_ps(gbqqfactor,VV);
 790
 791             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 792             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 793             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 794             dvdatmp          = _mm_andnot_ps(dummy_mask,dvdatmp);
 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 }