src/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecGB_VdwCSTab_GeomP1P1_sse4_1_double.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 sse4_1_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_sse4_1_double.h"
  50 #include "kernelutil_x86_sse4_1_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_sse4_1_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_sse4_1_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_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_round_pd(rt, _MM_FROUND_FLOOR));
 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_round_pd(rt, _MM_FROUND_FLOOR));
 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_round_pd(rt, _MM_FROUND_FLOOR));
 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_round_pd(rt, _MM_FROUND_FLOOR));
 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             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 374             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 375             velec            = _mm_mul_pd(qq00,rinv00);
 376             felec            = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
 377
 378             /* CUBIC SPLINE TABLE DISPERSION */
 379             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 380             F                = _mm_setzero_pd();
 381             GMX_MM_TRANSPOSE2_PD(Y,F);
 382             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 383             H                = _mm_setzero_pd();
 384             GMX_MM_TRANSPOSE2_PD(G,H);
 385             Heps             = _mm_mul_pd(vfeps,H);
 386             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 387             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 388             vvdw6            = _mm_mul_pd(c6_00,VV);
 389             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 390             fvdw6            = _mm_mul_pd(c6_00,FF);
 391
 392             /* CUBIC SPLINE TABLE REPULSION */
 393             vfitab           = _mm_add_epi32(vfitab,ifour);
 394             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 395             F                = _mm_setzero_pd();
 396             GMX_MM_TRANSPOSE2_PD(Y,F);
 397             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 398             H                = _mm_setzero_pd();
 399             GMX_MM_TRANSPOSE2_PD(G,H);
 400             Heps             = _mm_mul_pd(vfeps,H);
 401             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 402             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 403             vvdw12           = _mm_mul_pd(c12_00,VV);
 404             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 405             fvdw12           = _mm_mul_pd(c12_00,FF);
 406             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 407             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 408
 409             /* Update potential sum for this i atom from the interaction with this j atom. */
 410             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 411             velecsum         = _mm_add_pd(velecsum,velec);
 412             vgb              = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
 413             vgbsum           = _mm_add_pd(vgbsum,vgb);
 414             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 415             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 416
 417             fscal            = _mm_add_pd(felec,fvdw);
 418
 419             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 420
 421             /* Calculate temporary vectorial force */
 422             tx               = _mm_mul_pd(fscal,dx00);
 423             ty               = _mm_mul_pd(fscal,dy00);
 424             tz               = _mm_mul_pd(fscal,dz00);
 425
 426             /* Update vectorial force */
 427             fix0             = _mm_add_pd(fix0,tx);
 428             fiy0             = _mm_add_pd(fiy0,ty);
 429             fiz0             = _mm_add_pd(fiz0,tz);
 430
 431             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 432
 433             /* Inner loop uses 92 flops */
 434         }
 435
 436         /* End of innermost loop */
 437
 438         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 439                                               f+i_coord_offset,fshift+i_shift_offset);
 440
 441         ggid                        = gid[iidx];
 442         /* Update potential energies */
 443         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 444         gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
 445         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 446         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 447         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 448
 449         /* Increment number of inner iterations */
 450         inneriter                  += j_index_end - j_index_start;
 451
 452         /* Outer loop uses 10 flops */
 453     }
 454
 455     /* Increment number of outer iterations */
 456     outeriter        += nri;
 457
 458     /* Update outer/inner flops */
 459
 460     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*92);
 461 }
 462 /*
 463  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse4_1_double
 464  * Electrostatics interaction: GeneralizedBorn
 465  * VdW interaction:            CubicSplineTable
 466  * Geometry:                   Particle-Particle
 467  * Calculate force/pot:        Force
 468  */
 469 void
 470 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse4_1_double
 471                     (t_nblist * gmx_restrict                nlist,
 472                      rvec * gmx_restrict                    xx,
 473                      rvec * gmx_restrict                    ff,
 474                      t_forcerec * gmx_restrict              fr,
 475                      t_mdatoms * gmx_restrict               mdatoms,
 476                      nb_kernel_data_t * gmx_restrict        kernel_data,
 477                      t_nrnb * gmx_restrict                  nrnb)
 478 {
 479     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 480      * just 0 for non-waters.
 481      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 482      * jnr indices corresponding to data put in the four positions in the SIMD register.
 483      */
 484     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 485     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 486     int              jnrA,jnrB;
 487     int              j_coord_offsetA,j_coord_offsetB;
 488     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 489     real             rcutoff_scalar;
 490     real             *shiftvec,*fshift,*x,*f;
 491     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 492     int              vdwioffset0;
 493     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 494     int              vdwjidx0A,vdwjidx0B;
 495     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 496     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 497     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 498     real             *charge;
 499     __m128i          gbitab;
 500     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
 501     __m128d          minushalf = _mm_set1_pd(-0.5);
 502     real             *invsqrta,*dvda,*gbtab;
 503     int              nvdwtype;
 504     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 505     int              *vdwtype;
 506     real             *vdwparam;
 507     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 508     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 509     __m128i          vfitab;
 510     __m128i          ifour       = _mm_set1_epi32(4);
 511     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 512     real             *vftab;
 513     __m128d          dummy_mask,cutoff_mask;
 514     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 515     __m128d          one     = _mm_set1_pd(1.0);
 516     __m128d          two     = _mm_set1_pd(2.0);
 517     x                = xx[0];
 518     f                = ff[0];
 519
 520     nri              = nlist->nri;
 521     iinr             = nlist->iinr;
 522     jindex           = nlist->jindex;
 523     jjnr             = nlist->jjnr;
 524     shiftidx         = nlist->shift;
 525     gid              = nlist->gid;
 526     shiftvec         = fr->shift_vec[0];
 527     fshift           = fr->fshift[0];
 528     facel            = _mm_set1_pd(fr->epsfac);
 529     charge           = mdatoms->chargeA;
 530     nvdwtype         = fr->ntype;
 531     vdwparam         = fr->nbfp;
 532     vdwtype          = mdatoms->typeA;
 533
 534     vftab            = kernel_data->table_vdw->data;
 535     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 536
 537     invsqrta         = fr->invsqrta;
 538     dvda             = fr->dvda;
 539     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 540     gbtab            = fr->gbtab.data;
 541     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 542
 543     /* Avoid stupid compiler warnings */
 544     jnrA = jnrB = 0;
 545     j_coord_offsetA = 0;
 546     j_coord_offsetB = 0;
 547
 548     outeriter        = 0;
 549     inneriter        = 0;
 550
 551     /* Start outer loop over neighborlists */
 552     for(iidx=0; iidx<nri; iidx++)
 553     {
 554         /* Load shift vector for this list */
 555         i_shift_offset   = DIM*shiftidx[iidx];
 556
 557         /* Load limits for loop over neighbors */
 558         j_index_start    = jindex[iidx];
 559         j_index_end      = jindex[iidx+1];
 560
 561         /* Get outer coordinate index */
 562         inr              = iinr[iidx];
 563         i_coord_offset   = DIM*inr;
 564
 565         /* Load i particle coords and add shift vector */
 566         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 567
 568         fix0             = _mm_setzero_pd();
 569         fiy0             = _mm_setzero_pd();
 570         fiz0             = _mm_setzero_pd();
 571
 572         /* Load parameters for i particles */
 573         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 574         isai0            = _mm_load1_pd(invsqrta+inr+0);
 575         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 576
 577         dvdasum          = _mm_setzero_pd();
 578
 579         /* Start inner kernel loop */
 580         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 581         {
 582
 583             /* Get j neighbor index, and coordinate index */
 584             jnrA             = jjnr[jidx];
 585             jnrB             = jjnr[jidx+1];
 586             j_coord_offsetA  = DIM*jnrA;
 587             j_coord_offsetB  = DIM*jnrB;
 588
 589             /* load j atom coordinates */
 590             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 591                                               &jx0,&jy0,&jz0);
 592
 593             /* Calculate displacement vector */
 594             dx00             = _mm_sub_pd(ix0,jx0);
 595             dy00             = _mm_sub_pd(iy0,jy0);
 596             dz00             = _mm_sub_pd(iz0,jz0);
 597
 598             /* Calculate squared distance and things based on it */
 599             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 600
 601             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 602
 603             /* Load parameters for j particles */
 604             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 605             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 606             vdwjidx0A        = 2*vdwtype[jnrA+0];
 607             vdwjidx0B        = 2*vdwtype[jnrB+0];
 608
 609             /**************************
 610              * CALCULATE INTERACTIONS *
 611              **************************/
 612
 613             r00              = _mm_mul_pd(rsq00,rinv00);
 614
 615             /* Compute parameters for interactions between i and j atoms */
 616             qq00             = _mm_mul_pd(iq0,jq0);
 617             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 618                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 619
 620             /* Calculate table index by multiplying r with table scale and truncate to integer */
 621             rt               = _mm_mul_pd(r00,vftabscale);
 622             vfitab           = _mm_cvttpd_epi32(rt);
 623             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 624             vfitab           = _mm_slli_epi32(vfitab,3);
 625
 626             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 627             isaprod          = _mm_mul_pd(isai0,isaj0);
 628             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 629             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 630
 631             /* Calculate generalized born table index - this is a separate table from the normal one,
 632              * but we use the same procedure by multiplying r with scale and truncating to integer.
 633              */
 634             rt               = _mm_mul_pd(r00,gbscale);
 635             gbitab           = _mm_cvttpd_epi32(rt);
 636             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 637             gbitab           = _mm_slli_epi32(gbitab,2);
 638
 639             Y                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 640             F                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 641             GMX_MM_TRANSPOSE2_PD(Y,F);
 642             G                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
 643             H                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
 644             GMX_MM_TRANSPOSE2_PD(G,H);
 645             Heps             = _mm_mul_pd(gbeps,H);
 646             Fp               = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
 647             VV               = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
 648             vgb              = _mm_mul_pd(gbqqfactor,VV);
 649
 650             FF               = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 651             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 652             dvdatmp          = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
 653             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 654             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 655             velec            = _mm_mul_pd(qq00,rinv00);
 656             felec            = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
 657
 658             /* CUBIC SPLINE TABLE DISPERSION */
 659             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 660             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 661             GMX_MM_TRANSPOSE2_PD(Y,F);
 662             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 663             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 664             GMX_MM_TRANSPOSE2_PD(G,H);
 665             Heps             = _mm_mul_pd(vfeps,H);
 666             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 667             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 668             fvdw6            = _mm_mul_pd(c6_00,FF);
 669
 670             /* CUBIC SPLINE TABLE REPULSION */
 671             vfitab           = _mm_add_epi32(vfitab,ifour);
 672             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 673             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 674             GMX_MM_TRANSPOSE2_PD(Y,F);
 675             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 676             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 677             GMX_MM_TRANSPOSE2_PD(G,H);
 678             Heps             = _mm_mul_pd(vfeps,H);
 679             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 680             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 681             fvdw12           = _mm_mul_pd(c12_00,FF);
 682             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 683
 684             fscal            = _mm_add_pd(felec,fvdw);
 685
 686             /* Calculate temporary vectorial force */
 687             tx               = _mm_mul_pd(fscal,dx00);
 688             ty               = _mm_mul_pd(fscal,dy00);
 689             tz               = _mm_mul_pd(fscal,dz00);
 690
 691             /* Update vectorial force */
 692             fix0             = _mm_add_pd(fix0,tx);
 693             fiy0             = _mm_add_pd(fiy0,ty);
 694             fiz0             = _mm_add_pd(fiz0,tz);
 695
 696             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 697
 698             /* Inner loop uses 82 flops */
 699         }
 700
 701         if(jidx<j_index_end)
 702         {
 703
 704             jnrA             = jjnr[jidx];
 705             j_coord_offsetA  = DIM*jnrA;
 706
 707             /* load j atom coordinates */
 708             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 709                                               &jx0,&jy0,&jz0);
 710
 711             /* Calculate displacement vector */
 712             dx00             = _mm_sub_pd(ix0,jx0);
 713             dy00             = _mm_sub_pd(iy0,jy0);
 714             dz00             = _mm_sub_pd(iz0,jz0);
 715
 716             /* Calculate squared distance and things based on it */
 717             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 718
 719             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 720
 721             /* Load parameters for j particles */
 722             jq0              = _mm_load_sd(charge+jnrA+0);
 723             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 724             vdwjidx0A        = 2*vdwtype[jnrA+0];
 725
 726             /**************************
 727              * CALCULATE INTERACTIONS *
 728              **************************/
 729
 730             r00              = _mm_mul_pd(rsq00,rinv00);
 731
 732             /* Compute parameters for interactions between i and j atoms */
 733             qq00             = _mm_mul_pd(iq0,jq0);
 734             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 735
 736             /* Calculate table index by multiplying r with table scale and truncate to integer */
 737             rt               = _mm_mul_pd(r00,vftabscale);
 738             vfitab           = _mm_cvttpd_epi32(rt);
 739             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 740             vfitab           = _mm_slli_epi32(vfitab,3);
 741
 742             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 743             isaprod          = _mm_mul_pd(isai0,isaj0);
 744             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 745             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 746
 747             /* Calculate generalized born table index - this is a separate table from the normal one,
 748              * but we use the same procedure by multiplying r with scale and truncating to integer.
 749              */
 750             rt               = _mm_mul_pd(r00,gbscale);
 751             gbitab           = _mm_cvttpd_epi32(rt);
 752             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 753             gbitab           = _mm_slli_epi32(gbitab,2);
 754
 755             Y                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 756             F                = _mm_setzero_pd();
 757             GMX_MM_TRANSPOSE2_PD(Y,F);
 758             G                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
 759             H                = _mm_setzero_pd();
 760             GMX_MM_TRANSPOSE2_PD(G,H);
 761             Heps             = _mm_mul_pd(gbeps,H);
 762             Fp               = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
 763             VV               = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
 764             vgb              = _mm_mul_pd(gbqqfactor,VV);
 765
 766             FF               = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 767             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 768             dvdatmp          = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
 769             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 770             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 771             velec            = _mm_mul_pd(qq00,rinv00);
 772             felec            = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
 773
 774             /* CUBIC SPLINE TABLE DISPERSION */
 775             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 776             F                = _mm_setzero_pd();
 777             GMX_MM_TRANSPOSE2_PD(Y,F);
 778             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 779             H                = _mm_setzero_pd();
 780             GMX_MM_TRANSPOSE2_PD(G,H);
 781             Heps             = _mm_mul_pd(vfeps,H);
 782             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 783             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 784             fvdw6            = _mm_mul_pd(c6_00,FF);
 785
 786             /* CUBIC SPLINE TABLE REPULSION */
 787             vfitab           = _mm_add_epi32(vfitab,ifour);
 788             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 789             F                = _mm_setzero_pd();
 790             GMX_MM_TRANSPOSE2_PD(Y,F);
 791             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 792             H                = _mm_setzero_pd();
 793             GMX_MM_TRANSPOSE2_PD(G,H);
 794             Heps             = _mm_mul_pd(vfeps,H);
 795             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 796             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 797             fvdw12           = _mm_mul_pd(c12_00,FF);
 798             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 799
 800             fscal            = _mm_add_pd(felec,fvdw);
 801
 802             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 803
 804             /* Calculate temporary vectorial force */
 805             tx               = _mm_mul_pd(fscal,dx00);
 806             ty               = _mm_mul_pd(fscal,dy00);
 807             tz               = _mm_mul_pd(fscal,dz00);
 808
 809             /* Update vectorial force */
 810             fix0             = _mm_add_pd(fix0,tx);
 811             fiy0             = _mm_add_pd(fiy0,ty);
 812             fiz0             = _mm_add_pd(fiz0,tz);
 813
 814             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 815
 816             /* Inner loop uses 82 flops */
 817         }
 818
 819         /* End of innermost loop */
 820
 821         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 822                                               f+i_coord_offset,fshift+i_shift_offset);
 823
 824         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 825         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 826
 827         /* Increment number of inner iterations */
 828         inneriter                  += j_index_end - j_index_start;
 829
 830         /* Outer loop uses 7 flops */
 831     }
 832
 833     /* Increment number of outer iterations */
 834     outeriter        += nri;
 835
 836     /* Update outer/inner flops */
 837
 838     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*82);
 839 }