src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecGB_VdwCSTab_GeomP1P1_sse2_double.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_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_double.h"
  50 #include "kernelutil_x86_sse2_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_sse2_double
  54  * Electrostatics interaction: GeneralizedBorn
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_sse2_double
  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_unused * 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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwjidx0A,vdwjidx0B;
  85     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  86     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     __m128i          gbitab;
  90     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
  91     __m128d          minushalf = _mm_set1_pd(-0.5);
  92     real             *invsqrta,*dvda,*gbtab;
  93     int              nvdwtype;
  94     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  98     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  99     __m128i          vfitab;
 100     __m128i          ifour       = _mm_set1_epi32(4);
 101     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 102     real             *vftab;
 103     __m128d          dummy_mask,cutoff_mask;
 104     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 105     __m128d          one     = _mm_set1_pd(1.0);
 106     __m128d          two     = _mm_set1_pd(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = _mm_set1_pd(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     vftab            = kernel_data->table_vdw->data;
 125     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 126
 127     invsqrta         = fr->invsqrta;
 128     dvda             = fr->dvda;
 129     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 130     gbtab            = fr->gbtab.data;
 131     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137
 138     outeriter        = 0;
 139     inneriter        = 0;
 140
 141     /* Start outer loop over neighborlists */
 142     for(iidx=0; iidx<nri; iidx++)
 143     {
 144         /* Load shift vector for this list */
 145         i_shift_offset   = DIM*shiftidx[iidx];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 157
 158         fix0             = _mm_setzero_pd();
 159         fiy0             = _mm_setzero_pd();
 160         fiz0             = _mm_setzero_pd();
 161
 162         /* Load parameters for i particles */
 163         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 164         isai0            = _mm_load1_pd(invsqrta+inr+0);
 165         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 166
 167         /* Reset potential sums */
 168         velecsum         = _mm_setzero_pd();
 169         vgbsum           = _mm_setzero_pd();
 170         vvdwsum          = _mm_setzero_pd();
 171         dvdasum          = _mm_setzero_pd();
 172
 173         /* Start inner kernel loop */
 174         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 175         {
 176
 177             /* Get j neighbor index, and coordinate index */
 178             jnrA             = jjnr[jidx];
 179             jnrB             = jjnr[jidx+1];
 180             j_coord_offsetA  = DIM*jnrA;
 181             j_coord_offsetB  = DIM*jnrB;
 182
 183             /* load j atom coordinates */
 184             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 185                                               &jx0,&jy0,&jz0);
 186
 187             /* Calculate displacement vector */
 188             dx00             = _mm_sub_pd(ix0,jx0);
 189             dy00             = _mm_sub_pd(iy0,jy0);
 190             dz00             = _mm_sub_pd(iz0,jz0);
 191
 192             /* Calculate squared distance and things based on it */
 193             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 194
 195             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 196
 197             /* Load parameters for j particles */
 198             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 199             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 200             vdwjidx0A        = 2*vdwtype[jnrA+0];
 201             vdwjidx0B        = 2*vdwtype[jnrB+0];
 202
 203             /**************************
 204              * CALCULATE INTERACTIONS *
 205              **************************/
 206
 207             r00              = _mm_mul_pd(rsq00,rinv00);
 208
 209             /* Compute parameters for interactions between i and j atoms */
 210             qq00             = _mm_mul_pd(iq0,jq0);
 211             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 212                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 213
 214             /* Calculate table index by multiplying r with table scale and truncate to integer */
 215             rt               = _mm_mul_pd(r00,vftabscale);
 216             vfitab           = _mm_cvttpd_epi32(rt);
 217             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 218             vfitab           = _mm_slli_epi32(vfitab,3);
 219
 220             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 221             isaprod          = _mm_mul_pd(isai0,isaj0);
 222             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 223             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 224
 225             /* Calculate generalized born table index - this is a separate table from the normal one,
 226              * but we use the same procedure by multiplying r with scale and truncating to integer.
 227              */
 228             rt               = _mm_mul_pd(r00,gbscale);
 229             gbitab           = _mm_cvttpd_epi32(rt);
 230             gbeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
 231             gbitab           = _mm_slli_epi32(gbitab,2);
 232
 233             Y                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 234             F                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 235             GMX_MM_TRANSPOSE2_PD(Y,F);
 236             G                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
 237             H                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
 238             GMX_MM_TRANSPOSE2_PD(G,H);
 239             Heps             = _mm_mul_pd(gbeps,H);
 240             Fp               = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
 241             VV               = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
 242             vgb              = _mm_mul_pd(gbqqfactor,VV);
 243
 244             FF               = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 245             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 246             dvdatmp          = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
 247             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 248             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 249             velec            = _mm_mul_pd(qq00,rinv00);
 250             felec            = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
 251
 252             /* CUBIC SPLINE TABLE DISPERSION */
 253             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 254             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 255             GMX_MM_TRANSPOSE2_PD(Y,F);
 256             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 257             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 258             GMX_MM_TRANSPOSE2_PD(G,H);
 259             Heps             = _mm_mul_pd(vfeps,H);
 260             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 261             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 262             vvdw6            = _mm_mul_pd(c6_00,VV);
 263             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 264             fvdw6            = _mm_mul_pd(c6_00,FF);
 265
 266             /* CUBIC SPLINE TABLE REPULSION */
 267             vfitab           = _mm_add_epi32(vfitab,ifour);
 268             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 269             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 270             GMX_MM_TRANSPOSE2_PD(Y,F);
 271             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 272             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 273             GMX_MM_TRANSPOSE2_PD(G,H);
 274             Heps             = _mm_mul_pd(vfeps,H);
 275             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 276             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 277             vvdw12           = _mm_mul_pd(c12_00,VV);
 278             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 279             fvdw12           = _mm_mul_pd(c12_00,FF);
 280             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 281             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 282
 283             /* Update potential sum for this i atom from the interaction with this j atom. */
 284             velecsum         = _mm_add_pd(velecsum,velec);
 285             vgbsum           = _mm_add_pd(vgbsum,vgb);
 286             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 287
 288             fscal            = _mm_add_pd(felec,fvdw);
 289
 290             /* Calculate temporary vectorial force */
 291             tx               = _mm_mul_pd(fscal,dx00);
 292             ty               = _mm_mul_pd(fscal,dy00);
 293             tz               = _mm_mul_pd(fscal,dz00);
 294
 295             /* Update vectorial force */
 296             fix0             = _mm_add_pd(fix0,tx);
 297             fiy0             = _mm_add_pd(fiy0,ty);
 298             fiz0             = _mm_add_pd(fiz0,tz);
 299
 300             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 301
 302             /* Inner loop uses 92 flops */
 303         }
 304
 305         if(jidx<j_index_end)
 306         {
 307
 308             jnrA             = jjnr[jidx];
 309             j_coord_offsetA  = DIM*jnrA;
 310
 311             /* load j atom coordinates */
 312             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 313                                               &jx0,&jy0,&jz0);
 314
 315             /* Calculate displacement vector */
 316             dx00             = _mm_sub_pd(ix0,jx0);
 317             dy00             = _mm_sub_pd(iy0,jy0);
 318             dz00             = _mm_sub_pd(iz0,jz0);
 319
 320             /* Calculate squared distance and things based on it */
 321             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 322
 323             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 324
 325             /* Load parameters for j particles */
 326             jq0              = _mm_load_sd(charge+jnrA+0);
 327             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 328             vdwjidx0A        = 2*vdwtype[jnrA+0];
 329
 330             /**************************
 331              * CALCULATE INTERACTIONS *
 332              **************************/
 333
 334             r00              = _mm_mul_pd(rsq00,rinv00);
 335
 336             /* Compute parameters for interactions between i and j atoms */
 337             qq00             = _mm_mul_pd(iq0,jq0);
 338             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 339
 340             /* Calculate table index by multiplying r with table scale and truncate to integer */
 341             rt               = _mm_mul_pd(r00,vftabscale);
 342             vfitab           = _mm_cvttpd_epi32(rt);
 343             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 344             vfitab           = _mm_slli_epi32(vfitab,3);
 345
 346             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 347             isaprod          = _mm_mul_pd(isai0,isaj0);
 348             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 349             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 350
 351             /* Calculate generalized born table index - this is a separate table from the normal one,
 352              * but we use the same procedure by multiplying r with scale and truncating to integer.
 353              */
 354             rt               = _mm_mul_pd(r00,gbscale);
 355             gbitab           = _mm_cvttpd_epi32(rt);
 356             gbeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
 357             gbitab           = _mm_slli_epi32(gbitab,2);
 358
 359             Y                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 360             F                = _mm_setzero_pd();
 361             GMX_MM_TRANSPOSE2_PD(Y,F);
 362             G                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
 363             H                = _mm_setzero_pd();
 364             GMX_MM_TRANSPOSE2_PD(G,H);
 365             Heps             = _mm_mul_pd(gbeps,H);
 366             Fp               = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
 367             VV               = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
 368             vgb              = _mm_mul_pd(gbqqfactor,VV);
 369
 370             FF               = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 371             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 372             dvdatmp          = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
 373             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 374             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 375             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 376             velec            = _mm_mul_pd(qq00,rinv00);
 377             felec            = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
 378
 379             /* CUBIC SPLINE TABLE DISPERSION */
 380             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 381             F                = _mm_setzero_pd();
 382             GMX_MM_TRANSPOSE2_PD(Y,F);
 383             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 384             H                = _mm_setzero_pd();
 385             GMX_MM_TRANSPOSE2_PD(G,H);
 386             Heps             = _mm_mul_pd(vfeps,H);
 387             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 388             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 389             vvdw6            = _mm_mul_pd(c6_00,VV);
 390             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 391             fvdw6            = _mm_mul_pd(c6_00,FF);
 392
 393             /* CUBIC SPLINE TABLE REPULSION */
 394             vfitab           = _mm_add_epi32(vfitab,ifour);
 395             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 396             F                = _mm_setzero_pd();
 397             GMX_MM_TRANSPOSE2_PD(Y,F);
 398             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 399             H                = _mm_setzero_pd();
 400             GMX_MM_TRANSPOSE2_PD(G,H);
 401             Heps             = _mm_mul_pd(vfeps,H);
 402             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 403             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 404             vvdw12           = _mm_mul_pd(c12_00,VV);
 405             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 406             fvdw12           = _mm_mul_pd(c12_00,FF);
 407             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 408             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 409
 410             /* Update potential sum for this i atom from the interaction with this j atom. */
 411             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 412             velecsum         = _mm_add_pd(velecsum,velec);
 413             vgb              = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
 414             vgbsum           = _mm_add_pd(vgbsum,vgb);
 415             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 416             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 417
 418             fscal            = _mm_add_pd(felec,fvdw);
 419
 420             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 421
 422             /* Calculate temporary vectorial force */
 423             tx               = _mm_mul_pd(fscal,dx00);
 424             ty               = _mm_mul_pd(fscal,dy00);
 425             tz               = _mm_mul_pd(fscal,dz00);
 426
 427             /* Update vectorial force */
 428             fix0             = _mm_add_pd(fix0,tx);
 429             fiy0             = _mm_add_pd(fiy0,ty);
 430             fiz0             = _mm_add_pd(fiz0,tz);
 431
 432             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 433
 434             /* Inner loop uses 92 flops */
 435         }
 436
 437         /* End of innermost loop */
 438
 439         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 440                                               f+i_coord_offset,fshift+i_shift_offset);
 441
 442         ggid                        = gid[iidx];
 443         /* Update potential energies */
 444         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 445         gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
 446         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 447         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 448         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 449
 450         /* Increment number of inner iterations */
 451         inneriter                  += j_index_end - j_index_start;
 452
 453         /* Outer loop uses 10 flops */
 454     }
 455
 456     /* Increment number of outer iterations */
 457     outeriter        += nri;
 458
 459     /* Update outer/inner flops */
 460
 461     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*92);
 462 }
 463 /*
 464  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse2_double
 465  * Electrostatics interaction: GeneralizedBorn
 466  * VdW interaction:            CubicSplineTable
 467  * Geometry:                   Particle-Particle
 468  * Calculate force/pot:        Force
 469  */
 470 void
 471 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse2_double
 472                     (t_nblist                    * gmx_restrict       nlist,
 473                      rvec                        * gmx_restrict          xx,
 474                      rvec                        * gmx_restrict          ff,
 475                      t_forcerec                  * gmx_restrict          fr,
 476                      t_mdatoms                   * gmx_restrict     mdatoms,
 477                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 478                      t_nrnb                      * gmx_restrict        nrnb)
 479 {
 480     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 481      * just 0 for non-waters.
 482      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 483      * jnr indices corresponding to data put in the four positions in the SIMD register.
 484      */
 485     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 486     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 487     int              jnrA,jnrB;
 488     int              j_coord_offsetA,j_coord_offsetB;
 489     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 490     real             rcutoff_scalar;
 491     real             *shiftvec,*fshift,*x,*f;
 492     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 493     int              vdwioffset0;
 494     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 495     int              vdwjidx0A,vdwjidx0B;
 496     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 497     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 498     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 499     real             *charge;
 500     __m128i          gbitab;
 501     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
 502     __m128d          minushalf = _mm_set1_pd(-0.5);
 503     real             *invsqrta,*dvda,*gbtab;
 504     int              nvdwtype;
 505     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 506     int              *vdwtype;
 507     real             *vdwparam;
 508     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 509     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 510     __m128i          vfitab;
 511     __m128i          ifour       = _mm_set1_epi32(4);
 512     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 513     real             *vftab;
 514     __m128d          dummy_mask,cutoff_mask;
 515     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 516     __m128d          one     = _mm_set1_pd(1.0);
 517     __m128d          two     = _mm_set1_pd(2.0);
 518     x                = xx[0];
 519     f                = ff[0];
 520
 521     nri              = nlist->nri;
 522     iinr             = nlist->iinr;
 523     jindex           = nlist->jindex;
 524     jjnr             = nlist->jjnr;
 525     shiftidx         = nlist->shift;
 526     gid              = nlist->gid;
 527     shiftvec         = fr->shift_vec[0];
 528     fshift           = fr->fshift[0];
 529     facel            = _mm_set1_pd(fr->epsfac);
 530     charge           = mdatoms->chargeA;
 531     nvdwtype         = fr->ntype;
 532     vdwparam         = fr->nbfp;
 533     vdwtype          = mdatoms->typeA;
 534
 535     vftab            = kernel_data->table_vdw->data;
 536     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 537
 538     invsqrta         = fr->invsqrta;
 539     dvda             = fr->dvda;
 540     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 541     gbtab            = fr->gbtab.data;
 542     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 543
 544     /* Avoid stupid compiler warnings */
 545     jnrA = jnrB = 0;
 546     j_coord_offsetA = 0;
 547     j_coord_offsetB = 0;
 548
 549     outeriter        = 0;
 550     inneriter        = 0;
 551
 552     /* Start outer loop over neighborlists */
 553     for(iidx=0; iidx<nri; iidx++)
 554     {
 555         /* Load shift vector for this list */
 556         i_shift_offset   = DIM*shiftidx[iidx];
 557
 558         /* Load limits for loop over neighbors */
 559         j_index_start    = jindex[iidx];
 560         j_index_end      = jindex[iidx+1];
 561
 562         /* Get outer coordinate index */
 563         inr              = iinr[iidx];
 564         i_coord_offset   = DIM*inr;
 565
 566         /* Load i particle coords and add shift vector */
 567         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 568
 569         fix0             = _mm_setzero_pd();
 570         fiy0             = _mm_setzero_pd();
 571         fiz0             = _mm_setzero_pd();
 572
 573         /* Load parameters for i particles */
 574         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 575         isai0            = _mm_load1_pd(invsqrta+inr+0);
 576         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 577
 578         dvdasum          = _mm_setzero_pd();
 579
 580         /* Start inner kernel loop */
 581         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 582         {
 583
 584             /* Get j neighbor index, and coordinate index */
 585             jnrA             = jjnr[jidx];
 586             jnrB             = jjnr[jidx+1];
 587             j_coord_offsetA  = DIM*jnrA;
 588             j_coord_offsetB  = DIM*jnrB;
 589
 590             /* load j atom coordinates */
 591             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 592                                               &jx0,&jy0,&jz0);
 593
 594             /* Calculate displacement vector */
 595             dx00             = _mm_sub_pd(ix0,jx0);
 596             dy00             = _mm_sub_pd(iy0,jy0);
 597             dz00             = _mm_sub_pd(iz0,jz0);
 598
 599             /* Calculate squared distance and things based on it */
 600             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 601
 602             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 603
 604             /* Load parameters for j particles */
 605             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 606             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 607             vdwjidx0A        = 2*vdwtype[jnrA+0];
 608             vdwjidx0B        = 2*vdwtype[jnrB+0];
 609
 610             /**************************
 611              * CALCULATE INTERACTIONS *
 612              **************************/
 613
 614             r00              = _mm_mul_pd(rsq00,rinv00);
 615
 616             /* Compute parameters for interactions between i and j atoms */
 617             qq00             = _mm_mul_pd(iq0,jq0);
 618             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 619                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 620
 621             /* Calculate table index by multiplying r with table scale and truncate to integer */
 622             rt               = _mm_mul_pd(r00,vftabscale);
 623             vfitab           = _mm_cvttpd_epi32(rt);
 624             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 625             vfitab           = _mm_slli_epi32(vfitab,3);
 626
 627             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 628             isaprod          = _mm_mul_pd(isai0,isaj0);
 629             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 630             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 631
 632             /* Calculate generalized born table index - this is a separate table from the normal one,
 633              * but we use the same procedure by multiplying r with scale and truncating to integer.
 634              */
 635             rt               = _mm_mul_pd(r00,gbscale);
 636             gbitab           = _mm_cvttpd_epi32(rt);
 637             gbeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
 638             gbitab           = _mm_slli_epi32(gbitab,2);
 639
 640             Y                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 641             F                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 642             GMX_MM_TRANSPOSE2_PD(Y,F);
 643             G                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
 644             H                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
 645             GMX_MM_TRANSPOSE2_PD(G,H);
 646             Heps             = _mm_mul_pd(gbeps,H);
 647             Fp               = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
 648             VV               = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
 649             vgb              = _mm_mul_pd(gbqqfactor,VV);
 650
 651             FF               = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 652             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 653             dvdatmp          = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
 654             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 655             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 656             velec            = _mm_mul_pd(qq00,rinv00);
 657             felec            = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
 658
 659             /* CUBIC SPLINE TABLE DISPERSION */
 660             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 661             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 662             GMX_MM_TRANSPOSE2_PD(Y,F);
 663             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 664             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 665             GMX_MM_TRANSPOSE2_PD(G,H);
 666             Heps             = _mm_mul_pd(vfeps,H);
 667             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 668             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 669             fvdw6            = _mm_mul_pd(c6_00,FF);
 670
 671             /* CUBIC SPLINE TABLE REPULSION */
 672             vfitab           = _mm_add_epi32(vfitab,ifour);
 673             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 674             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 675             GMX_MM_TRANSPOSE2_PD(Y,F);
 676             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 677             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 678             GMX_MM_TRANSPOSE2_PD(G,H);
 679             Heps             = _mm_mul_pd(vfeps,H);
 680             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 681             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 682             fvdw12           = _mm_mul_pd(c12_00,FF);
 683             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 684
 685             fscal            = _mm_add_pd(felec,fvdw);
 686
 687             /* Calculate temporary vectorial force */
 688             tx               = _mm_mul_pd(fscal,dx00);
 689             ty               = _mm_mul_pd(fscal,dy00);
 690             tz               = _mm_mul_pd(fscal,dz00);
 691
 692             /* Update vectorial force */
 693             fix0             = _mm_add_pd(fix0,tx);
 694             fiy0             = _mm_add_pd(fiy0,ty);
 695             fiz0             = _mm_add_pd(fiz0,tz);
 696
 697             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 698
 699             /* Inner loop uses 82 flops */
 700         }
 701
 702         if(jidx<j_index_end)
 703         {
 704
 705             jnrA             = jjnr[jidx];
 706             j_coord_offsetA  = DIM*jnrA;
 707
 708             /* load j atom coordinates */
 709             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 710                                               &jx0,&jy0,&jz0);
 711
 712             /* Calculate displacement vector */
 713             dx00             = _mm_sub_pd(ix0,jx0);
 714             dy00             = _mm_sub_pd(iy0,jy0);
 715             dz00             = _mm_sub_pd(iz0,jz0);
 716
 717             /* Calculate squared distance and things based on it */
 718             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 719
 720             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 721
 722             /* Load parameters for j particles */
 723             jq0              = _mm_load_sd(charge+jnrA+0);
 724             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 725             vdwjidx0A        = 2*vdwtype[jnrA+0];
 726
 727             /**************************
 728              * CALCULATE INTERACTIONS *
 729              **************************/
 730
 731             r00              = _mm_mul_pd(rsq00,rinv00);
 732
 733             /* Compute parameters for interactions between i and j atoms */
 734             qq00             = _mm_mul_pd(iq0,jq0);
 735             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 736
 737             /* Calculate table index by multiplying r with table scale and truncate to integer */
 738             rt               = _mm_mul_pd(r00,vftabscale);
 739             vfitab           = _mm_cvttpd_epi32(rt);
 740             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 741             vfitab           = _mm_slli_epi32(vfitab,3);
 742
 743             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 744             isaprod          = _mm_mul_pd(isai0,isaj0);
 745             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 746             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 747
 748             /* Calculate generalized born table index - this is a separate table from the normal one,
 749              * but we use the same procedure by multiplying r with scale and truncating to integer.
 750              */
 751             rt               = _mm_mul_pd(r00,gbscale);
 752             gbitab           = _mm_cvttpd_epi32(rt);
 753             gbeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
 754             gbitab           = _mm_slli_epi32(gbitab,2);
 755
 756             Y                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 757             F                = _mm_setzero_pd();
 758             GMX_MM_TRANSPOSE2_PD(Y,F);
 759             G                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
 760             H                = _mm_setzero_pd();
 761             GMX_MM_TRANSPOSE2_PD(G,H);
 762             Heps             = _mm_mul_pd(gbeps,H);
 763             Fp               = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
 764             VV               = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
 765             vgb              = _mm_mul_pd(gbqqfactor,VV);
 766
 767             FF               = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 768             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 769             dvdatmp          = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
 770             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 771             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 772             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 773             velec            = _mm_mul_pd(qq00,rinv00);
 774             felec            = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
 775
 776             /* CUBIC SPLINE TABLE DISPERSION */
 777             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 778             F                = _mm_setzero_pd();
 779             GMX_MM_TRANSPOSE2_PD(Y,F);
 780             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 781             H                = _mm_setzero_pd();
 782             GMX_MM_TRANSPOSE2_PD(G,H);
 783             Heps             = _mm_mul_pd(vfeps,H);
 784             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 785             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 786             fvdw6            = _mm_mul_pd(c6_00,FF);
 787
 788             /* CUBIC SPLINE TABLE REPULSION */
 789             vfitab           = _mm_add_epi32(vfitab,ifour);
 790             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 791             F                = _mm_setzero_pd();
 792             GMX_MM_TRANSPOSE2_PD(Y,F);
 793             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 794             H                = _mm_setzero_pd();
 795             GMX_MM_TRANSPOSE2_PD(G,H);
 796             Heps             = _mm_mul_pd(vfeps,H);
 797             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 798             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 799             fvdw12           = _mm_mul_pd(c12_00,FF);
 800             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 801
 802             fscal            = _mm_add_pd(felec,fvdw);
 803
 804             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 805
 806             /* Calculate temporary vectorial force */
 807             tx               = _mm_mul_pd(fscal,dx00);
 808             ty               = _mm_mul_pd(fscal,dy00);
 809             tz               = _mm_mul_pd(fscal,dz00);
 810
 811             /* Update vectorial force */
 812             fix0             = _mm_add_pd(fix0,tx);
 813             fiy0             = _mm_add_pd(fiy0,ty);
 814             fiz0             = _mm_add_pd(fiz0,tz);
 815
 816             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 817
 818             /* Inner loop uses 82 flops */
 819         }
 820
 821         /* End of innermost loop */
 822
 823         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 824                                               f+i_coord_offset,fshift+i_shift_offset);
 825
 826         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 827         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 828
 829         /* Increment number of inner iterations */
 830         inneriter                  += j_index_end - j_index_start;
 831
 832         /* Outer loop uses 7 flops */
 833     }
 834
 835     /* Increment number of outer iterations */
 836     outeriter        += nri;
 837
 838     /* Update outer/inner flops */
 839
 840     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*82);
 841 }