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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_double.h"
  48 #include "kernelutil_x86_sse2_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_sse2_double
  52  * Electrostatics interaction: GeneralizedBorn
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_sse2_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwjidx0A,vdwjidx0B;
  83     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  84     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  86     real             *charge;
  87     __m128i          gbitab;
  88     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
  89     __m128d          minushalf = _mm_set1_pd(-0.5);
  90     real             *invsqrta,*dvda,*gbtab;
  91     int              nvdwtype;
  92     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  93     int              *vdwtype;
  94     real             *vdwparam;
  95     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  96     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  97     __m128i          vfitab;
  98     __m128i          ifour       = _mm_set1_epi32(4);
  99     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 100     real             *vftab;
 101     __m128d          dummy_mask,cutoff_mask;
 102     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 103     __m128d          one     = _mm_set1_pd(1.0);
 104     __m128d          two     = _mm_set1_pd(2.0);
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = _mm_set1_pd(fr->epsfac);
 117     charge           = mdatoms->chargeA;
 118     nvdwtype         = fr->ntype;
 119     vdwparam         = fr->nbfp;
 120     vdwtype          = mdatoms->typeA;
 121
 122     vftab            = kernel_data->table_vdw->data;
 123     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 124
 125     invsqrta         = fr->invsqrta;
 126     dvda             = fr->dvda;
 127     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 128     gbtab            = fr->gbtab.data;
 129     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 130
 131     /* Avoid stupid compiler warnings */
 132     jnrA = jnrB = 0;
 133     j_coord_offsetA = 0;
 134     j_coord_offsetB = 0;
 135
 136     outeriter        = 0;
 137     inneriter        = 0;
 138
 139     /* Start outer loop over neighborlists */
 140     for(iidx=0; iidx<nri; iidx++)
 141     {
 142         /* Load shift vector for this list */
 143         i_shift_offset   = DIM*shiftidx[iidx];
 144
 145         /* Load limits for loop over neighbors */
 146         j_index_start    = jindex[iidx];
 147         j_index_end      = jindex[iidx+1];
 148
 149         /* Get outer coordinate index */
 150         inr              = iinr[iidx];
 151         i_coord_offset   = DIM*inr;
 152
 153         /* Load i particle coords and add shift vector */
 154         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 155
 156         fix0             = _mm_setzero_pd();
 157         fiy0             = _mm_setzero_pd();
 158         fiz0             = _mm_setzero_pd();
 159
 160         /* Load parameters for i particles */
 161         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 162         isai0            = _mm_load1_pd(invsqrta+inr+0);
 163         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 164
 165         /* Reset potential sums */
 166         velecsum         = _mm_setzero_pd();
 167         vgbsum           = _mm_setzero_pd();
 168         vvdwsum          = _mm_setzero_pd();
 169         dvdasum          = _mm_setzero_pd();
 170
 171         /* Start inner kernel loop */
 172         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 173         {
 174
 175             /* Get j neighbor index, and coordinate index */
 176             jnrA             = jjnr[jidx];
 177             jnrB             = jjnr[jidx+1];
 178             j_coord_offsetA  = DIM*jnrA;
 179             j_coord_offsetB  = DIM*jnrB;
 180
 181             /* load j atom coordinates */
 182             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 183                                               &jx0,&jy0,&jz0);
 184
 185             /* Calculate displacement vector */
 186             dx00             = _mm_sub_pd(ix0,jx0);
 187             dy00             = _mm_sub_pd(iy0,jy0);
 188             dz00             = _mm_sub_pd(iz0,jz0);
 189
 190             /* Calculate squared distance and things based on it */
 191             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 192
 193             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 194
 195             /* Load parameters for j particles */
 196             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 197             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 198             vdwjidx0A        = 2*vdwtype[jnrA+0];
 199             vdwjidx0B        = 2*vdwtype[jnrB+0];
 200
 201             /**************************
 202              * CALCULATE INTERACTIONS *
 203              **************************/
 204
 205             r00              = _mm_mul_pd(rsq00,rinv00);
 206
 207             /* Compute parameters for interactions between i and j atoms */
 208             qq00             = _mm_mul_pd(iq0,jq0);
 209             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 210                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 211
 212             /* Calculate table index by multiplying r with table scale and truncate to integer */
 213             rt               = _mm_mul_pd(r00,vftabscale);
 214             vfitab           = _mm_cvttpd_epi32(rt);
 215             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 216             vfitab           = _mm_slli_epi32(vfitab,3);
 217
 218             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 219             isaprod          = _mm_mul_pd(isai0,isaj0);
 220             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 221             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 222
 223             /* Calculate generalized born table index - this is a separate table from the normal one,
 224              * but we use the same procedure by multiplying r with scale and truncating to integer.
 225              */
 226             rt               = _mm_mul_pd(r00,gbscale);
 227             gbitab           = _mm_cvttpd_epi32(rt);
 228             gbeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
 229             gbitab           = _mm_slli_epi32(gbitab,2);
 230
 231             Y                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 232             F                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 233             GMX_MM_TRANSPOSE2_PD(Y,F);
 234             G                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
 235             H                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
 236             GMX_MM_TRANSPOSE2_PD(G,H);
 237             Heps             = _mm_mul_pd(gbeps,H);
 238             Fp               = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
 239             VV               = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
 240             vgb              = _mm_mul_pd(gbqqfactor,VV);
 241
 242             FF               = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 243             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 244             dvdatmp          = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
 245             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 246             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 247             velec            = _mm_mul_pd(qq00,rinv00);
 248             felec            = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
 249
 250             /* CUBIC SPLINE TABLE DISPERSION */
 251             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 252             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 253             GMX_MM_TRANSPOSE2_PD(Y,F);
 254             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 255             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 256             GMX_MM_TRANSPOSE2_PD(G,H);
 257             Heps             = _mm_mul_pd(vfeps,H);
 258             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 259             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 260             vvdw6            = _mm_mul_pd(c6_00,VV);
 261             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 262             fvdw6            = _mm_mul_pd(c6_00,FF);
 263
 264             /* CUBIC SPLINE TABLE REPULSION */
 265             vfitab           = _mm_add_epi32(vfitab,ifour);
 266             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 267             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 268             GMX_MM_TRANSPOSE2_PD(Y,F);
 269             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 270             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 271             GMX_MM_TRANSPOSE2_PD(G,H);
 272             Heps             = _mm_mul_pd(vfeps,H);
 273             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 274             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 275             vvdw12           = _mm_mul_pd(c12_00,VV);
 276             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 277             fvdw12           = _mm_mul_pd(c12_00,FF);
 278             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 279             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 280
 281             /* Update potential sum for this i atom from the interaction with this j atom. */
 282             velecsum         = _mm_add_pd(velecsum,velec);
 283             vgbsum           = _mm_add_pd(vgbsum,vgb);
 284             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 285
 286             fscal            = _mm_add_pd(felec,fvdw);
 287
 288             /* Calculate temporary vectorial force */
 289             tx               = _mm_mul_pd(fscal,dx00);
 290             ty               = _mm_mul_pd(fscal,dy00);
 291             tz               = _mm_mul_pd(fscal,dz00);
 292
 293             /* Update vectorial force */
 294             fix0             = _mm_add_pd(fix0,tx);
 295             fiy0             = _mm_add_pd(fiy0,ty);
 296             fiz0             = _mm_add_pd(fiz0,tz);
 297
 298             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 299
 300             /* Inner loop uses 92 flops */
 301         }
 302
 303         if(jidx<j_index_end)
 304         {
 305
 306             jnrA             = jjnr[jidx];
 307             j_coord_offsetA  = DIM*jnrA;
 308
 309             /* load j atom coordinates */
 310             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 311                                               &jx0,&jy0,&jz0);
 312
 313             /* Calculate displacement vector */
 314             dx00             = _mm_sub_pd(ix0,jx0);
 315             dy00             = _mm_sub_pd(iy0,jy0);
 316             dz00             = _mm_sub_pd(iz0,jz0);
 317
 318             /* Calculate squared distance and things based on it */
 319             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 320
 321             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 322
 323             /* Load parameters for j particles */
 324             jq0              = _mm_load_sd(charge+jnrA+0);
 325             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 326             vdwjidx0A        = 2*vdwtype[jnrA+0];
 327
 328             /**************************
 329              * CALCULATE INTERACTIONS *
 330              **************************/
 331
 332             r00              = _mm_mul_pd(rsq00,rinv00);
 333
 334             /* Compute parameters for interactions between i and j atoms */
 335             qq00             = _mm_mul_pd(iq0,jq0);
 336             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 337
 338             /* Calculate table index by multiplying r with table scale and truncate to integer */
 339             rt               = _mm_mul_pd(r00,vftabscale);
 340             vfitab           = _mm_cvttpd_epi32(rt);
 341             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 342             vfitab           = _mm_slli_epi32(vfitab,3);
 343
 344             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 345             isaprod          = _mm_mul_pd(isai0,isaj0);
 346             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 347             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 348
 349             /* Calculate generalized born table index - this is a separate table from the normal one,
 350              * but we use the same procedure by multiplying r with scale and truncating to integer.
 351              */
 352             rt               = _mm_mul_pd(r00,gbscale);
 353             gbitab           = _mm_cvttpd_epi32(rt);
 354             gbeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
 355             gbitab           = _mm_slli_epi32(gbitab,2);
 356
 357             Y                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 358             F                = _mm_setzero_pd();
 359             GMX_MM_TRANSPOSE2_PD(Y,F);
 360             G                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
 361             H                = _mm_setzero_pd();
 362             GMX_MM_TRANSPOSE2_PD(G,H);
 363             Heps             = _mm_mul_pd(gbeps,H);
 364             Fp               = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
 365             VV               = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
 366             vgb              = _mm_mul_pd(gbqqfactor,VV);
 367
 368             FF               = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 369             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 370             dvdatmp          = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
 371             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 372             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 373             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 374             velec            = _mm_mul_pd(qq00,rinv00);
 375             felec            = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
 376
 377             /* CUBIC SPLINE TABLE DISPERSION */
 378             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 379             F                = _mm_setzero_pd();
 380             GMX_MM_TRANSPOSE2_PD(Y,F);
 381             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 382             H                = _mm_setzero_pd();
 383             GMX_MM_TRANSPOSE2_PD(G,H);
 384             Heps             = _mm_mul_pd(vfeps,H);
 385             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 386             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 387             vvdw6            = _mm_mul_pd(c6_00,VV);
 388             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 389             fvdw6            = _mm_mul_pd(c6_00,FF);
 390
 391             /* CUBIC SPLINE TABLE REPULSION */
 392             vfitab           = _mm_add_epi32(vfitab,ifour);
 393             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 394             F                = _mm_setzero_pd();
 395             GMX_MM_TRANSPOSE2_PD(Y,F);
 396             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 397             H                = _mm_setzero_pd();
 398             GMX_MM_TRANSPOSE2_PD(G,H);
 399             Heps             = _mm_mul_pd(vfeps,H);
 400             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 401             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 402             vvdw12           = _mm_mul_pd(c12_00,VV);
 403             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 404             fvdw12           = _mm_mul_pd(c12_00,FF);
 405             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 406             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 407
 408             /* Update potential sum for this i atom from the interaction with this j atom. */
 409             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 410             velecsum         = _mm_add_pd(velecsum,velec);
 411             vgb              = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
 412             vgbsum           = _mm_add_pd(vgbsum,vgb);
 413             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 414             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 415
 416             fscal            = _mm_add_pd(felec,fvdw);
 417
 418             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = _mm_mul_pd(fscal,dx00);
 422             ty               = _mm_mul_pd(fscal,dy00);
 423             tz               = _mm_mul_pd(fscal,dz00);
 424
 425             /* Update vectorial force */
 426             fix0             = _mm_add_pd(fix0,tx);
 427             fiy0             = _mm_add_pd(fiy0,ty);
 428             fiz0             = _mm_add_pd(fiz0,tz);
 429
 430             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 431
 432             /* Inner loop uses 92 flops */
 433         }
 434
 435         /* End of innermost loop */
 436
 437         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 438                                               f+i_coord_offset,fshift+i_shift_offset);
 439
 440         ggid                        = gid[iidx];
 441         /* Update potential energies */
 442         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 443         gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
 444         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 445         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 446         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 447
 448         /* Increment number of inner iterations */
 449         inneriter                  += j_index_end - j_index_start;
 450
 451         /* Outer loop uses 10 flops */
 452     }
 453
 454     /* Increment number of outer iterations */
 455     outeriter        += nri;
 456
 457     /* Update outer/inner flops */
 458
 459     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*92);
 460 }
 461 /*
 462  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse2_double
 463  * Electrostatics interaction: GeneralizedBorn
 464  * VdW interaction:            CubicSplineTable
 465  * Geometry:                   Particle-Particle
 466  * Calculate force/pot:        Force
 467  */
 468 void
 469 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse2_double
 470                     (t_nblist                    * gmx_restrict       nlist,
 471                      rvec                        * gmx_restrict          xx,
 472                      rvec                        * gmx_restrict          ff,
 473                      t_forcerec                  * gmx_restrict          fr,
 474                      t_mdatoms                   * gmx_restrict     mdatoms,
 475                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 476                      t_nrnb                      * gmx_restrict        nrnb)
 477 {
 478     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 479      * just 0 for non-waters.
 480      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 481      * jnr indices corresponding to data put in the four positions in the SIMD register.
 482      */
 483     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 484     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 485     int              jnrA,jnrB;
 486     int              j_coord_offsetA,j_coord_offsetB;
 487     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 488     real             rcutoff_scalar;
 489     real             *shiftvec,*fshift,*x,*f;
 490     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 491     int              vdwioffset0;
 492     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 493     int              vdwjidx0A,vdwjidx0B;
 494     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 495     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 496     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 497     real             *charge;
 498     __m128i          gbitab;
 499     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
 500     __m128d          minushalf = _mm_set1_pd(-0.5);
 501     real             *invsqrta,*dvda,*gbtab;
 502     int              nvdwtype;
 503     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 504     int              *vdwtype;
 505     real             *vdwparam;
 506     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 507     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 508     __m128i          vfitab;
 509     __m128i          ifour       = _mm_set1_epi32(4);
 510     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 511     real             *vftab;
 512     __m128d          dummy_mask,cutoff_mask;
 513     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 514     __m128d          one     = _mm_set1_pd(1.0);
 515     __m128d          two     = _mm_set1_pd(2.0);
 516     x                = xx[0];
 517     f                = ff[0];
 518
 519     nri              = nlist->nri;
 520     iinr             = nlist->iinr;
 521     jindex           = nlist->jindex;
 522     jjnr             = nlist->jjnr;
 523     shiftidx         = nlist->shift;
 524     gid              = nlist->gid;
 525     shiftvec         = fr->shift_vec[0];
 526     fshift           = fr->fshift[0];
 527     facel            = _mm_set1_pd(fr->epsfac);
 528     charge           = mdatoms->chargeA;
 529     nvdwtype         = fr->ntype;
 530     vdwparam         = fr->nbfp;
 531     vdwtype          = mdatoms->typeA;
 532
 533     vftab            = kernel_data->table_vdw->data;
 534     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 535
 536     invsqrta         = fr->invsqrta;
 537     dvda             = fr->dvda;
 538     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 539     gbtab            = fr->gbtab.data;
 540     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 541
 542     /* Avoid stupid compiler warnings */
 543     jnrA = jnrB = 0;
 544     j_coord_offsetA = 0;
 545     j_coord_offsetB = 0;
 546
 547     outeriter        = 0;
 548     inneriter        = 0;
 549
 550     /* Start outer loop over neighborlists */
 551     for(iidx=0; iidx<nri; iidx++)
 552     {
 553         /* Load shift vector for this list */
 554         i_shift_offset   = DIM*shiftidx[iidx];
 555
 556         /* Load limits for loop over neighbors */
 557         j_index_start    = jindex[iidx];
 558         j_index_end      = jindex[iidx+1];
 559
 560         /* Get outer coordinate index */
 561         inr              = iinr[iidx];
 562         i_coord_offset   = DIM*inr;
 563
 564         /* Load i particle coords and add shift vector */
 565         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 566
 567         fix0             = _mm_setzero_pd();
 568         fiy0             = _mm_setzero_pd();
 569         fiz0             = _mm_setzero_pd();
 570
 571         /* Load parameters for i particles */
 572         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 573         isai0            = _mm_load1_pd(invsqrta+inr+0);
 574         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 575
 576         dvdasum          = _mm_setzero_pd();
 577
 578         /* Start inner kernel loop */
 579         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 580         {
 581
 582             /* Get j neighbor index, and coordinate index */
 583             jnrA             = jjnr[jidx];
 584             jnrB             = jjnr[jidx+1];
 585             j_coord_offsetA  = DIM*jnrA;
 586             j_coord_offsetB  = DIM*jnrB;
 587
 588             /* load j atom coordinates */
 589             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 590                                               &jx0,&jy0,&jz0);
 591
 592             /* Calculate displacement vector */
 593             dx00             = _mm_sub_pd(ix0,jx0);
 594             dy00             = _mm_sub_pd(iy0,jy0);
 595             dz00             = _mm_sub_pd(iz0,jz0);
 596
 597             /* Calculate squared distance and things based on it */
 598             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 599
 600             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 601
 602             /* Load parameters for j particles */
 603             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 604             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 605             vdwjidx0A        = 2*vdwtype[jnrA+0];
 606             vdwjidx0B        = 2*vdwtype[jnrB+0];
 607
 608             /**************************
 609              * CALCULATE INTERACTIONS *
 610              **************************/
 611
 612             r00              = _mm_mul_pd(rsq00,rinv00);
 613
 614             /* Compute parameters for interactions between i and j atoms */
 615             qq00             = _mm_mul_pd(iq0,jq0);
 616             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 617                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 618
 619             /* Calculate table index by multiplying r with table scale and truncate to integer */
 620             rt               = _mm_mul_pd(r00,vftabscale);
 621             vfitab           = _mm_cvttpd_epi32(rt);
 622             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 623             vfitab           = _mm_slli_epi32(vfitab,3);
 624
 625             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 626             isaprod          = _mm_mul_pd(isai0,isaj0);
 627             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 628             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 629
 630             /* Calculate generalized born table index - this is a separate table from the normal one,
 631              * but we use the same procedure by multiplying r with scale and truncating to integer.
 632              */
 633             rt               = _mm_mul_pd(r00,gbscale);
 634             gbitab           = _mm_cvttpd_epi32(rt);
 635             gbeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
 636             gbitab           = _mm_slli_epi32(gbitab,2);
 637
 638             Y                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 639             F                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 640             GMX_MM_TRANSPOSE2_PD(Y,F);
 641             G                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
 642             H                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
 643             GMX_MM_TRANSPOSE2_PD(G,H);
 644             Heps             = _mm_mul_pd(gbeps,H);
 645             Fp               = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
 646             VV               = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
 647             vgb              = _mm_mul_pd(gbqqfactor,VV);
 648
 649             FF               = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 650             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 651             dvdatmp          = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
 652             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 653             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 654             velec            = _mm_mul_pd(qq00,rinv00);
 655             felec            = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
 656
 657             /* CUBIC SPLINE TABLE DISPERSION */
 658             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 659             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 660             GMX_MM_TRANSPOSE2_PD(Y,F);
 661             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 662             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 663             GMX_MM_TRANSPOSE2_PD(G,H);
 664             Heps             = _mm_mul_pd(vfeps,H);
 665             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 666             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 667             fvdw6            = _mm_mul_pd(c6_00,FF);
 668
 669             /* CUBIC SPLINE TABLE REPULSION */
 670             vfitab           = _mm_add_epi32(vfitab,ifour);
 671             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 672             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 673             GMX_MM_TRANSPOSE2_PD(Y,F);
 674             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 675             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 676             GMX_MM_TRANSPOSE2_PD(G,H);
 677             Heps             = _mm_mul_pd(vfeps,H);
 678             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 679             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 680             fvdw12           = _mm_mul_pd(c12_00,FF);
 681             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 682
 683             fscal            = _mm_add_pd(felec,fvdw);
 684
 685             /* Calculate temporary vectorial force */
 686             tx               = _mm_mul_pd(fscal,dx00);
 687             ty               = _mm_mul_pd(fscal,dy00);
 688             tz               = _mm_mul_pd(fscal,dz00);
 689
 690             /* Update vectorial force */
 691             fix0             = _mm_add_pd(fix0,tx);
 692             fiy0             = _mm_add_pd(fiy0,ty);
 693             fiz0             = _mm_add_pd(fiz0,tz);
 694
 695             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 696
 697             /* Inner loop uses 82 flops */
 698         }
 699
 700         if(jidx<j_index_end)
 701         {
 702
 703             jnrA             = jjnr[jidx];
 704             j_coord_offsetA  = DIM*jnrA;
 705
 706             /* load j atom coordinates */
 707             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 708                                               &jx0,&jy0,&jz0);
 709
 710             /* Calculate displacement vector */
 711             dx00             = _mm_sub_pd(ix0,jx0);
 712             dy00             = _mm_sub_pd(iy0,jy0);
 713             dz00             = _mm_sub_pd(iz0,jz0);
 714
 715             /* Calculate squared distance and things based on it */
 716             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 717
 718             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 719
 720             /* Load parameters for j particles */
 721             jq0              = _mm_load_sd(charge+jnrA+0);
 722             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 723             vdwjidx0A        = 2*vdwtype[jnrA+0];
 724
 725             /**************************
 726              * CALCULATE INTERACTIONS *
 727              **************************/
 728
 729             r00              = _mm_mul_pd(rsq00,rinv00);
 730
 731             /* Compute parameters for interactions between i and j atoms */
 732             qq00             = _mm_mul_pd(iq0,jq0);
 733             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 734
 735             /* Calculate table index by multiplying r with table scale and truncate to integer */
 736             rt               = _mm_mul_pd(r00,vftabscale);
 737             vfitab           = _mm_cvttpd_epi32(rt);
 738             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 739             vfitab           = _mm_slli_epi32(vfitab,3);
 740
 741             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 742             isaprod          = _mm_mul_pd(isai0,isaj0);
 743             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 744             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 745
 746             /* Calculate generalized born table index - this is a separate table from the normal one,
 747              * but we use the same procedure by multiplying r with scale and truncating to integer.
 748              */
 749             rt               = _mm_mul_pd(r00,gbscale);
 750             gbitab           = _mm_cvttpd_epi32(rt);
 751             gbeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
 752             gbitab           = _mm_slli_epi32(gbitab,2);
 753
 754             Y                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 755             F                = _mm_setzero_pd();
 756             GMX_MM_TRANSPOSE2_PD(Y,F);
 757             G                = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
 758             H                = _mm_setzero_pd();
 759             GMX_MM_TRANSPOSE2_PD(G,H);
 760             Heps             = _mm_mul_pd(gbeps,H);
 761             Fp               = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
 762             VV               = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
 763             vgb              = _mm_mul_pd(gbqqfactor,VV);
 764
 765             FF               = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 766             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 767             dvdatmp          = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
 768             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 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 }