src/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, 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  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_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_sse2_single.h"
  50 #include "kernelutil_x86_sse2_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_sse2_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_sse2_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_cvtepi32_ps(gbitab));
 246             gbitab           = _mm_slli_epi32(gbitab,2);
 247
 248             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 249             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 250             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 251             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 252             _MM_TRANSPOSE4_PS(Y,F,G,H);
 253             Heps             = _mm_mul_ps(gbeps,H);
 254             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 255             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 256             vgb              = _mm_mul_ps(gbqqfactor,VV);
 257
 258             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 259             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 260             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 261             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 262             fjptrA           = dvda+jnrA;
 263             fjptrB           = dvda+jnrB;
 264             fjptrC           = dvda+jnrC;
 265             fjptrD           = dvda+jnrD;
 266             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 267             velec            = _mm_mul_ps(qq00,rinv00);
 268             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 269
 270             /* LENNARD-JONES DISPERSION/REPULSION */
 271
 272             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 273             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 274             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 275             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 276             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 277
 278             /* Update potential sum for this i atom from the interaction with this j atom. */
 279             velecsum         = _mm_add_ps(velecsum,velec);
 280             vgbsum           = _mm_add_ps(vgbsum,vgb);
 281             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 282
 283             fscal            = _mm_add_ps(felec,fvdw);
 284
 285             /* Calculate temporary vectorial force */
 286             tx               = _mm_mul_ps(fscal,dx00);
 287             ty               = _mm_mul_ps(fscal,dy00);
 288             tz               = _mm_mul_ps(fscal,dz00);
 289
 290             /* Update vectorial force */
 291             fix0             = _mm_add_ps(fix0,tx);
 292             fiy0             = _mm_add_ps(fiy0,ty);
 293             fiz0             = _mm_add_ps(fiz0,tz);
 294
 295             fjptrA             = f+j_coord_offsetA;
 296             fjptrB             = f+j_coord_offsetB;
 297             fjptrC             = f+j_coord_offsetC;
 298             fjptrD             = f+j_coord_offsetD;
 299             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 300
 301             /* Inner loop uses 71 flops */
 302         }
 303
 304         if(jidx<j_index_end)
 305         {
 306
 307             /* Get j neighbor index, and coordinate index */
 308             jnrlistA         = jjnr[jidx];
 309             jnrlistB         = jjnr[jidx+1];
 310             jnrlistC         = jjnr[jidx+2];
 311             jnrlistD         = jjnr[jidx+3];
 312             /* Sign of each element will be negative for non-real atoms.
 313              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 314              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 315              */
 316             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 317             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 318             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 319             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 320             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 321             j_coord_offsetA  = DIM*jnrA;
 322             j_coord_offsetB  = DIM*jnrB;
 323             j_coord_offsetC  = DIM*jnrC;
 324             j_coord_offsetD  = DIM*jnrD;
 325
 326             /* load j atom coordinates */
 327             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 328                                               x+j_coord_offsetC,x+j_coord_offsetD,
 329                                               &jx0,&jy0,&jz0);
 330
 331             /* Calculate displacement vector */
 332             dx00             = _mm_sub_ps(ix0,jx0);
 333             dy00             = _mm_sub_ps(iy0,jy0);
 334             dz00             = _mm_sub_ps(iz0,jz0);
 335
 336             /* Calculate squared distance and things based on it */
 337             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 338
 339             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 340
 341             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 342
 343             /* Load parameters for j particles */
 344             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 345                                                               charge+jnrC+0,charge+jnrD+0);
 346             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 347                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 348             vdwjidx0A        = 2*vdwtype[jnrA+0];
 349             vdwjidx0B        = 2*vdwtype[jnrB+0];
 350             vdwjidx0C        = 2*vdwtype[jnrC+0];
 351             vdwjidx0D        = 2*vdwtype[jnrD+0];
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             r00              = _mm_mul_ps(rsq00,rinv00);
 358             r00              = _mm_andnot_ps(dummy_mask,r00);
 359
 360             /* Compute parameters for interactions between i and j atoms */
 361             qq00             = _mm_mul_ps(iq0,jq0);
 362             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 363                                          vdwparam+vdwioffset0+vdwjidx0B,
 364                                          vdwparam+vdwioffset0+vdwjidx0C,
 365                                          vdwparam+vdwioffset0+vdwjidx0D,
 366                                          &c6_00,&c12_00);
 367
 368             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 369             isaprod          = _mm_mul_ps(isai0,isaj0);
 370             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 371             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 372
 373             /* Calculate generalized born table index - this is a separate table from the normal one,
 374              * but we use the same procedure by multiplying r with scale and truncating to integer.
 375              */
 376             rt               = _mm_mul_ps(r00,gbscale);
 377             gbitab           = _mm_cvttps_epi32(rt);
 378             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 379             gbitab           = _mm_slli_epi32(gbitab,2);
 380
 381             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 382             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 383             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 384             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 385             _MM_TRANSPOSE4_PS(Y,F,G,H);
 386             Heps             = _mm_mul_ps(gbeps,H);
 387             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 388             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 389             vgb              = _mm_mul_ps(gbqqfactor,VV);
 390
 391             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 392             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 393             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 394             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 395             /* 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. */
 396             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 397             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 398             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 399             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 400             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 401             velec            = _mm_mul_ps(qq00,rinv00);
 402             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 403
 404             /* LENNARD-JONES DISPERSION/REPULSION */
 405
 406             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 407             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 408             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 409             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 410             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 411
 412             /* Update potential sum for this i atom from the interaction with this j atom. */
 413             velec            = _mm_andnot_ps(dummy_mask,velec);
 414             velecsum         = _mm_add_ps(velecsum,velec);
 415             vgb              = _mm_andnot_ps(dummy_mask,vgb);
 416             vgbsum           = _mm_add_ps(vgbsum,vgb);
 417             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 418             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 419
 420             fscal            = _mm_add_ps(felec,fvdw);
 421
 422             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 423
 424             /* Calculate temporary vectorial force */
 425             tx               = _mm_mul_ps(fscal,dx00);
 426             ty               = _mm_mul_ps(fscal,dy00);
 427             tz               = _mm_mul_ps(fscal,dz00);
 428
 429             /* Update vectorial force */
 430             fix0             = _mm_add_ps(fix0,tx);
 431             fiy0             = _mm_add_ps(fiy0,ty);
 432             fiz0             = _mm_add_ps(fiz0,tz);
 433
 434             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 435             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 436             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 437             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 438             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 439
 440             /* Inner loop uses 72 flops */
 441         }
 442
 443         /* End of innermost loop */
 444
 445         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 446                                               f+i_coord_offset,fshift+i_shift_offset);
 447
 448         ggid                        = gid[iidx];
 449         /* Update potential energies */
 450         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 451         gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
 452         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 453         dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
 454         gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
 455
 456         /* Increment number of inner iterations */
 457         inneriter                  += j_index_end - j_index_start;
 458
 459         /* Outer loop uses 10 flops */
 460     }
 461
 462     /* Increment number of outer iterations */
 463     outeriter        += nri;
 464
 465     /* Update outer/inner flops */
 466
 467     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*72);
 468 }
 469 /*
 470  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_single
 471  * Electrostatics interaction: GeneralizedBorn
 472  * VdW interaction:            LennardJones
 473  * Geometry:                   Particle-Particle
 474  * Calculate force/pot:        Force
 475  */
 476 void
 477 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_single
 478                     (t_nblist * gmx_restrict                nlist,
 479                      rvec * gmx_restrict                    xx,
 480                      rvec * gmx_restrict                    ff,
 481                      t_forcerec * gmx_restrict              fr,
 482                      t_mdatoms * gmx_restrict               mdatoms,
 483                      nb_kernel_data_t * gmx_restrict        kernel_data,
 484                      t_nrnb * gmx_restrict                  nrnb)
 485 {
 486     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 487      * just 0 for non-waters.
 488      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 489      * jnr indices corresponding to data put in the four positions in the SIMD register.
 490      */
 491     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 492     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 493     int              jnrA,jnrB,jnrC,jnrD;
 494     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 495     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 496     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 497     real             rcutoff_scalar;
 498     real             *shiftvec,*fshift,*x,*f;
 499     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 500     real             scratch[4*DIM];
 501     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 502     int              vdwioffset0;
 503     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 504     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 505     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 506     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 507     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 508     real             *charge;
 509     __m128i          gbitab;
 510     __m128           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
 511     __m128           minushalf = _mm_set1_ps(-0.5);
 512     real             *invsqrta,*dvda,*gbtab;
 513     int              nvdwtype;
 514     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 515     int              *vdwtype;
 516     real             *vdwparam;
 517     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 518     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 519     __m128i          vfitab;
 520     __m128i          ifour       = _mm_set1_epi32(4);
 521     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 522     real             *vftab;
 523     __m128           dummy_mask,cutoff_mask;
 524     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 525     __m128           one     = _mm_set1_ps(1.0);
 526     __m128           two     = _mm_set1_ps(2.0);
 527     x                = xx[0];
 528     f                = ff[0];
 529
 530     nri              = nlist->nri;
 531     iinr             = nlist->iinr;
 532     jindex           = nlist->jindex;
 533     jjnr             = nlist->jjnr;
 534     shiftidx         = nlist->shift;
 535     gid              = nlist->gid;
 536     shiftvec         = fr->shift_vec[0];
 537     fshift           = fr->fshift[0];
 538     facel            = _mm_set1_ps(fr->epsfac);
 539     charge           = mdatoms->chargeA;
 540     nvdwtype         = fr->ntype;
 541     vdwparam         = fr->nbfp;
 542     vdwtype          = mdatoms->typeA;
 543
 544     invsqrta         = fr->invsqrta;
 545     dvda             = fr->dvda;
 546     gbtabscale       = _mm_set1_ps(fr->gbtab.scale);
 547     gbtab            = fr->gbtab.data;
 548     gbinvepsdiff     = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 549
 550     /* Avoid stupid compiler warnings */
 551     jnrA = jnrB = jnrC = jnrD = 0;
 552     j_coord_offsetA = 0;
 553     j_coord_offsetB = 0;
 554     j_coord_offsetC = 0;
 555     j_coord_offsetD = 0;
 556
 557     outeriter        = 0;
 558     inneriter        = 0;
 559
 560     for(iidx=0;iidx<4*DIM;iidx++)
 561     {
 562         scratch[iidx] = 0.0;
 563     }
 564
 565     /* Start outer loop over neighborlists */
 566     for(iidx=0; iidx<nri; iidx++)
 567     {
 568         /* Load shift vector for this list */
 569         i_shift_offset   = DIM*shiftidx[iidx];
 570
 571         /* Load limits for loop over neighbors */
 572         j_index_start    = jindex[iidx];
 573         j_index_end      = jindex[iidx+1];
 574
 575         /* Get outer coordinate index */
 576         inr              = iinr[iidx];
 577         i_coord_offset   = DIM*inr;
 578
 579         /* Load i particle coords and add shift vector */
 580         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 581
 582         fix0             = _mm_setzero_ps();
 583         fiy0             = _mm_setzero_ps();
 584         fiz0             = _mm_setzero_ps();
 585
 586         /* Load parameters for i particles */
 587         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 588         isai0            = _mm_load1_ps(invsqrta+inr+0);
 589         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 590
 591         dvdasum          = _mm_setzero_ps();
 592
 593         /* Start inner kernel loop */
 594         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 595         {
 596
 597             /* Get j neighbor index, and coordinate index */
 598             jnrA             = jjnr[jidx];
 599             jnrB             = jjnr[jidx+1];
 600             jnrC             = jjnr[jidx+2];
 601             jnrD             = jjnr[jidx+3];
 602             j_coord_offsetA  = DIM*jnrA;
 603             j_coord_offsetB  = DIM*jnrB;
 604             j_coord_offsetC  = DIM*jnrC;
 605             j_coord_offsetD  = DIM*jnrD;
 606
 607             /* load j atom coordinates */
 608             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 609                                               x+j_coord_offsetC,x+j_coord_offsetD,
 610                                               &jx0,&jy0,&jz0);
 611
 612             /* Calculate displacement vector */
 613             dx00             = _mm_sub_ps(ix0,jx0);
 614             dy00             = _mm_sub_ps(iy0,jy0);
 615             dz00             = _mm_sub_ps(iz0,jz0);
 616
 617             /* Calculate squared distance and things based on it */
 618             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 619
 620             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 621
 622             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 623
 624             /* Load parameters for j particles */
 625             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 626                                                               charge+jnrC+0,charge+jnrD+0);
 627             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 628                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 629             vdwjidx0A        = 2*vdwtype[jnrA+0];
 630             vdwjidx0B        = 2*vdwtype[jnrB+0];
 631             vdwjidx0C        = 2*vdwtype[jnrC+0];
 632             vdwjidx0D        = 2*vdwtype[jnrD+0];
 633
 634             /**************************
 635              * CALCULATE INTERACTIONS *
 636              **************************/
 637
 638             r00              = _mm_mul_ps(rsq00,rinv00);
 639
 640             /* Compute parameters for interactions between i and j atoms */
 641             qq00             = _mm_mul_ps(iq0,jq0);
 642             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 643                                          vdwparam+vdwioffset0+vdwjidx0B,
 644                                          vdwparam+vdwioffset0+vdwjidx0C,
 645                                          vdwparam+vdwioffset0+vdwjidx0D,
 646                                          &c6_00,&c12_00);
 647
 648             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 649             isaprod          = _mm_mul_ps(isai0,isaj0);
 650             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 651             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 652
 653             /* Calculate generalized born table index - this is a separate table from the normal one,
 654              * but we use the same procedure by multiplying r with scale and truncating to integer.
 655              */
 656             rt               = _mm_mul_ps(r00,gbscale);
 657             gbitab           = _mm_cvttps_epi32(rt);
 658             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 659             gbitab           = _mm_slli_epi32(gbitab,2);
 660
 661             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 662             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 663             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 664             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 665             _MM_TRANSPOSE4_PS(Y,F,G,H);
 666             Heps             = _mm_mul_ps(gbeps,H);
 667             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 668             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 669             vgb              = _mm_mul_ps(gbqqfactor,VV);
 670
 671             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 672             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 673             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 674             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 675             fjptrA           = dvda+jnrA;
 676             fjptrB           = dvda+jnrB;
 677             fjptrC           = dvda+jnrC;
 678             fjptrD           = dvda+jnrD;
 679             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 680             velec            = _mm_mul_ps(qq00,rinv00);
 681             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 682
 683             /* LENNARD-JONES DISPERSION/REPULSION */
 684
 685             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 686             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 687
 688             fscal            = _mm_add_ps(felec,fvdw);
 689
 690             /* Calculate temporary vectorial force */
 691             tx               = _mm_mul_ps(fscal,dx00);
 692             ty               = _mm_mul_ps(fscal,dy00);
 693             tz               = _mm_mul_ps(fscal,dz00);
 694
 695             /* Update vectorial force */
 696             fix0             = _mm_add_ps(fix0,tx);
 697             fiy0             = _mm_add_ps(fiy0,ty);
 698             fiz0             = _mm_add_ps(fiz0,tz);
 699
 700             fjptrA             = f+j_coord_offsetA;
 701             fjptrB             = f+j_coord_offsetB;
 702             fjptrC             = f+j_coord_offsetC;
 703             fjptrD             = f+j_coord_offsetD;
 704             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 705
 706             /* Inner loop uses 64 flops */
 707         }
 708
 709         if(jidx<j_index_end)
 710         {
 711
 712             /* Get j neighbor index, and coordinate index */
 713             jnrlistA         = jjnr[jidx];
 714             jnrlistB         = jjnr[jidx+1];
 715             jnrlistC         = jjnr[jidx+2];
 716             jnrlistD         = jjnr[jidx+3];
 717             /* Sign of each element will be negative for non-real atoms.
 718              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 719              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 720              */
 721             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 722             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 723             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 724             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 725             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 726             j_coord_offsetA  = DIM*jnrA;
 727             j_coord_offsetB  = DIM*jnrB;
 728             j_coord_offsetC  = DIM*jnrC;
 729             j_coord_offsetD  = DIM*jnrD;
 730
 731             /* load j atom coordinates */
 732             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 733                                               x+j_coord_offsetC,x+j_coord_offsetD,
 734                                               &jx0,&jy0,&jz0);
 735
 736             /* Calculate displacement vector */
 737             dx00             = _mm_sub_ps(ix0,jx0);
 738             dy00             = _mm_sub_ps(iy0,jy0);
 739             dz00             = _mm_sub_ps(iz0,jz0);
 740
 741             /* Calculate squared distance and things based on it */
 742             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 743
 744             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 745
 746             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 747
 748             /* Load parameters for j particles */
 749             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 750                                                               charge+jnrC+0,charge+jnrD+0);
 751             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 752                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 753             vdwjidx0A        = 2*vdwtype[jnrA+0];
 754             vdwjidx0B        = 2*vdwtype[jnrB+0];
 755             vdwjidx0C        = 2*vdwtype[jnrC+0];
 756             vdwjidx0D        = 2*vdwtype[jnrD+0];
 757
 758             /**************************
 759              * CALCULATE INTERACTIONS *
 760              **************************/
 761
 762             r00              = _mm_mul_ps(rsq00,rinv00);
 763             r00              = _mm_andnot_ps(dummy_mask,r00);
 764
 765             /* Compute parameters for interactions between i and j atoms */
 766             qq00             = _mm_mul_ps(iq0,jq0);
 767             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 768                                          vdwparam+vdwioffset0+vdwjidx0B,
 769                                          vdwparam+vdwioffset0+vdwjidx0C,
 770                                          vdwparam+vdwioffset0+vdwjidx0D,
 771                                          &c6_00,&c12_00);
 772
 773             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 774             isaprod          = _mm_mul_ps(isai0,isaj0);
 775             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 776             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 777
 778             /* Calculate generalized born table index - this is a separate table from the normal one,
 779              * but we use the same procedure by multiplying r with scale and truncating to integer.
 780              */
 781             rt               = _mm_mul_ps(r00,gbscale);
 782             gbitab           = _mm_cvttps_epi32(rt);
 783             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 784             gbitab           = _mm_slli_epi32(gbitab,2);
 785
 786             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 787             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 788             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 789             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 790             _MM_TRANSPOSE4_PS(Y,F,G,H);
 791             Heps             = _mm_mul_ps(gbeps,H);
 792             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 793             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 794             vgb              = _mm_mul_ps(gbqqfactor,VV);
 795
 796             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 797             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 798             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 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 }