src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRF_VdwLJ_GeomW4P1_avx_128_fma_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 avx_128_fma_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  48 #include "kernelutil_x86_avx_128_fma_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_128_fma_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_128_fma_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              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwioffset3;
  87     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  92     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  93     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  94     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  95     real             *charge;
  96     int              nvdwtype;
  97     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  98     int              *vdwtype;
  99     real             *vdwparam;
 100     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 101     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 102     __m128d          dummy_mask,cutoff_mask;
 103     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 104     __m128d          one     = _mm_set1_pd(1.0);
 105     __m128d          two     = _mm_set1_pd(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = _mm_set1_pd(fr->epsfac);
 118     charge           = mdatoms->chargeA;
 119     krf              = _mm_set1_pd(fr->ic->k_rf);
 120     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 121     crf              = _mm_set1_pd(fr->ic->c_rf);
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 129     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 130     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 131     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 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_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 157                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 158
 159         fix0             = _mm_setzero_pd();
 160         fiy0             = _mm_setzero_pd();
 161         fiz0             = _mm_setzero_pd();
 162         fix1             = _mm_setzero_pd();
 163         fiy1             = _mm_setzero_pd();
 164         fiz1             = _mm_setzero_pd();
 165         fix2             = _mm_setzero_pd();
 166         fiy2             = _mm_setzero_pd();
 167         fiz2             = _mm_setzero_pd();
 168         fix3             = _mm_setzero_pd();
 169         fiy3             = _mm_setzero_pd();
 170         fiz3             = _mm_setzero_pd();
 171
 172         /* Reset potential sums */
 173         velecsum         = _mm_setzero_pd();
 174         vvdwsum          = _mm_setzero_pd();
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 178         {
 179
 180             /* Get j neighbor index, and coordinate index */
 181             jnrA             = jjnr[jidx];
 182             jnrB             = jjnr[jidx+1];
 183             j_coord_offsetA  = DIM*jnrA;
 184             j_coord_offsetB  = DIM*jnrB;
 185
 186             /* load j atom coordinates */
 187             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 188                                               &jx0,&jy0,&jz0);
 189
 190             /* Calculate displacement vector */
 191             dx00             = _mm_sub_pd(ix0,jx0);
 192             dy00             = _mm_sub_pd(iy0,jy0);
 193             dz00             = _mm_sub_pd(iz0,jz0);
 194             dx10             = _mm_sub_pd(ix1,jx0);
 195             dy10             = _mm_sub_pd(iy1,jy0);
 196             dz10             = _mm_sub_pd(iz1,jz0);
 197             dx20             = _mm_sub_pd(ix2,jx0);
 198             dy20             = _mm_sub_pd(iy2,jy0);
 199             dz20             = _mm_sub_pd(iz2,jz0);
 200             dx30             = _mm_sub_pd(ix3,jx0);
 201             dy30             = _mm_sub_pd(iy3,jy0);
 202             dz30             = _mm_sub_pd(iz3,jz0);
 203
 204             /* Calculate squared distance and things based on it */
 205             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 206             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 207             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 208             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 209
 210             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 211             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 212             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 213
 214             rinvsq00         = gmx_mm_inv_pd(rsq00);
 215             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 216             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 217             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 218
 219             /* Load parameters for j particles */
 220             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 221             vdwjidx0A        = 2*vdwtype[jnrA+0];
 222             vdwjidx0B        = 2*vdwtype[jnrB+0];
 223
 224             fjx0             = _mm_setzero_pd();
 225             fjy0             = _mm_setzero_pd();
 226             fjz0             = _mm_setzero_pd();
 227
 228             /**************************
 229              * CALCULATE INTERACTIONS *
 230              **************************/
 231
 232             /* Compute parameters for interactions between i and j atoms */
 233             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 234                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 235
 236             /* LENNARD-JONES DISPERSION/REPULSION */
 237
 238             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 239             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 240             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 241             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 242             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 243
 244             /* Update potential sum for this i atom from the interaction with this j atom. */
 245             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 246
 247             fscal            = fvdw;
 248
 249             /* Update vectorial force */
 250             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 251             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 252             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 253
 254             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 255             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 256             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 257
 258             /**************************
 259              * CALCULATE INTERACTIONS *
 260              **************************/
 261
 262             /* Compute parameters for interactions between i and j atoms */
 263             qq10             = _mm_mul_pd(iq1,jq0);
 264
 265             /* REACTION-FIELD ELECTROSTATICS */
 266             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 267             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 268
 269             /* Update potential sum for this i atom from the interaction with this j atom. */
 270             velecsum         = _mm_add_pd(velecsum,velec);
 271
 272             fscal            = felec;
 273
 274             /* Update vectorial force */
 275             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 276             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 277             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 278
 279             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 280             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 281             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 282
 283             /**************************
 284              * CALCULATE INTERACTIONS *
 285              **************************/
 286
 287             /* Compute parameters for interactions between i and j atoms */
 288             qq20             = _mm_mul_pd(iq2,jq0);
 289
 290             /* REACTION-FIELD ELECTROSTATICS */
 291             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 292             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 293
 294             /* Update potential sum for this i atom from the interaction with this j atom. */
 295             velecsum         = _mm_add_pd(velecsum,velec);
 296
 297             fscal            = felec;
 298
 299             /* Update vectorial force */
 300             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 301             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 302             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 303
 304             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 305             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 306             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 307
 308             /**************************
 309              * CALCULATE INTERACTIONS *
 310              **************************/
 311
 312             /* Compute parameters for interactions between i and j atoms */
 313             qq30             = _mm_mul_pd(iq3,jq0);
 314
 315             /* REACTION-FIELD ELECTROSTATICS */
 316             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 317             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 318
 319             /* Update potential sum for this i atom from the interaction with this j atom. */
 320             velecsum         = _mm_add_pd(velecsum,velec);
 321
 322             fscal            = felec;
 323
 324             /* Update vectorial force */
 325             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 326             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 327             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 328
 329             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 330             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 331             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 332
 333             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 334
 335             /* Inner loop uses 143 flops */
 336         }
 337
 338         if(jidx<j_index_end)
 339         {
 340
 341             jnrA             = jjnr[jidx];
 342             j_coord_offsetA  = DIM*jnrA;
 343
 344             /* load j atom coordinates */
 345             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 346                                               &jx0,&jy0,&jz0);
 347
 348             /* Calculate displacement vector */
 349             dx00             = _mm_sub_pd(ix0,jx0);
 350             dy00             = _mm_sub_pd(iy0,jy0);
 351             dz00             = _mm_sub_pd(iz0,jz0);
 352             dx10             = _mm_sub_pd(ix1,jx0);
 353             dy10             = _mm_sub_pd(iy1,jy0);
 354             dz10             = _mm_sub_pd(iz1,jz0);
 355             dx20             = _mm_sub_pd(ix2,jx0);
 356             dy20             = _mm_sub_pd(iy2,jy0);
 357             dz20             = _mm_sub_pd(iz2,jz0);
 358             dx30             = _mm_sub_pd(ix3,jx0);
 359             dy30             = _mm_sub_pd(iy3,jy0);
 360             dz30             = _mm_sub_pd(iz3,jz0);
 361
 362             /* Calculate squared distance and things based on it */
 363             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 364             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 365             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 366             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 367
 368             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 369             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 370             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 371
 372             rinvsq00         = gmx_mm_inv_pd(rsq00);
 373             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 374             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 375             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 376
 377             /* Load parameters for j particles */
 378             jq0              = _mm_load_sd(charge+jnrA+0);
 379             vdwjidx0A        = 2*vdwtype[jnrA+0];
 380
 381             fjx0             = _mm_setzero_pd();
 382             fjy0             = _mm_setzero_pd();
 383             fjz0             = _mm_setzero_pd();
 384
 385             /**************************
 386              * CALCULATE INTERACTIONS *
 387              **************************/
 388
 389             /* Compute parameters for interactions between i and j atoms */
 390             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 391
 392             /* LENNARD-JONES DISPERSION/REPULSION */
 393
 394             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 395             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 396             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 397             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 398             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 399
 400             /* Update potential sum for this i atom from the interaction with this j atom. */
 401             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 402             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 403
 404             fscal            = fvdw;
 405
 406             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 407
 408             /* Update vectorial force */
 409             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 410             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 411             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 412
 413             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 414             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 415             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 416
 417             /**************************
 418              * CALCULATE INTERACTIONS *
 419              **************************/
 420
 421             /* Compute parameters for interactions between i and j atoms */
 422             qq10             = _mm_mul_pd(iq1,jq0);
 423
 424             /* REACTION-FIELD ELECTROSTATICS */
 425             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 426             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 427
 428             /* Update potential sum for this i atom from the interaction with this j atom. */
 429             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 430             velecsum         = _mm_add_pd(velecsum,velec);
 431
 432             fscal            = felec;
 433
 434             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 435
 436             /* Update vectorial force */
 437             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 438             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 439             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 440
 441             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 442             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 443             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 444
 445             /**************************
 446              * CALCULATE INTERACTIONS *
 447              **************************/
 448
 449             /* Compute parameters for interactions between i and j atoms */
 450             qq20             = _mm_mul_pd(iq2,jq0);
 451
 452             /* REACTION-FIELD ELECTROSTATICS */
 453             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 454             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 455
 456             /* Update potential sum for this i atom from the interaction with this j atom. */
 457             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 458             velecsum         = _mm_add_pd(velecsum,velec);
 459
 460             fscal            = felec;
 461
 462             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 463
 464             /* Update vectorial force */
 465             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 466             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 467             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 468
 469             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 470             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 471             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             /* Compute parameters for interactions between i and j atoms */
 478             qq30             = _mm_mul_pd(iq3,jq0);
 479
 480             /* REACTION-FIELD ELECTROSTATICS */
 481             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 482             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 483
 484             /* Update potential sum for this i atom from the interaction with this j atom. */
 485             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 486             velecsum         = _mm_add_pd(velecsum,velec);
 487
 488             fscal            = felec;
 489
 490             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 491
 492             /* Update vectorial force */
 493             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 494             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 495             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 496
 497             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 498             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 499             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 500
 501             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 502
 503             /* Inner loop uses 143 flops */
 504         }
 505
 506         /* End of innermost loop */
 507
 508         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 509                                               f+i_coord_offset,fshift+i_shift_offset);
 510
 511         ggid                        = gid[iidx];
 512         /* Update potential energies */
 513         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 514         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 515
 516         /* Increment number of inner iterations */
 517         inneriter                  += j_index_end - j_index_start;
 518
 519         /* Outer loop uses 26 flops */
 520     }
 521
 522     /* Increment number of outer iterations */
 523     outeriter        += nri;
 524
 525     /* Update outer/inner flops */
 526
 527     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*143);
 528 }
 529 /*
 530  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_128_fma_double
 531  * Electrostatics interaction: ReactionField
 532  * VdW interaction:            LennardJones
 533  * Geometry:                   Water4-Particle
 534  * Calculate force/pot:        Force
 535  */
 536 void
 537 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_128_fma_double
 538                     (t_nblist                    * gmx_restrict       nlist,
 539                      rvec                        * gmx_restrict          xx,
 540                      rvec                        * gmx_restrict          ff,
 541                      t_forcerec                  * gmx_restrict          fr,
 542                      t_mdatoms                   * gmx_restrict     mdatoms,
 543                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 544                      t_nrnb                      * gmx_restrict        nrnb)
 545 {
 546     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 547      * just 0 for non-waters.
 548      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 549      * jnr indices corresponding to data put in the four positions in the SIMD register.
 550      */
 551     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 552     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 553     int              jnrA,jnrB;
 554     int              j_coord_offsetA,j_coord_offsetB;
 555     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 556     real             rcutoff_scalar;
 557     real             *shiftvec,*fshift,*x,*f;
 558     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 559     int              vdwioffset0;
 560     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 561     int              vdwioffset1;
 562     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 563     int              vdwioffset2;
 564     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 565     int              vdwioffset3;
 566     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 567     int              vdwjidx0A,vdwjidx0B;
 568     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 569     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 570     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 571     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 572     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 573     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 574     real             *charge;
 575     int              nvdwtype;
 576     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 577     int              *vdwtype;
 578     real             *vdwparam;
 579     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 580     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 581     __m128d          dummy_mask,cutoff_mask;
 582     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 583     __m128d          one     = _mm_set1_pd(1.0);
 584     __m128d          two     = _mm_set1_pd(2.0);
 585     x                = xx[0];
 586     f                = ff[0];
 587
 588     nri              = nlist->nri;
 589     iinr             = nlist->iinr;
 590     jindex           = nlist->jindex;
 591     jjnr             = nlist->jjnr;
 592     shiftidx         = nlist->shift;
 593     gid              = nlist->gid;
 594     shiftvec         = fr->shift_vec[0];
 595     fshift           = fr->fshift[0];
 596     facel            = _mm_set1_pd(fr->epsfac);
 597     charge           = mdatoms->chargeA;
 598     krf              = _mm_set1_pd(fr->ic->k_rf);
 599     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 600     crf              = _mm_set1_pd(fr->ic->c_rf);
 601     nvdwtype         = fr->ntype;
 602     vdwparam         = fr->nbfp;
 603     vdwtype          = mdatoms->typeA;
 604
 605     /* Setup water-specific parameters */
 606     inr              = nlist->iinr[0];
 607     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 608     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 609     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 610     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 611
 612     /* Avoid stupid compiler warnings */
 613     jnrA = jnrB = 0;
 614     j_coord_offsetA = 0;
 615     j_coord_offsetB = 0;
 616
 617     outeriter        = 0;
 618     inneriter        = 0;
 619
 620     /* Start outer loop over neighborlists */
 621     for(iidx=0; iidx<nri; iidx++)
 622     {
 623         /* Load shift vector for this list */
 624         i_shift_offset   = DIM*shiftidx[iidx];
 625
 626         /* Load limits for loop over neighbors */
 627         j_index_start    = jindex[iidx];
 628         j_index_end      = jindex[iidx+1];
 629
 630         /* Get outer coordinate index */
 631         inr              = iinr[iidx];
 632         i_coord_offset   = DIM*inr;
 633
 634         /* Load i particle coords and add shift vector */
 635         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 636                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 637
 638         fix0             = _mm_setzero_pd();
 639         fiy0             = _mm_setzero_pd();
 640         fiz0             = _mm_setzero_pd();
 641         fix1             = _mm_setzero_pd();
 642         fiy1             = _mm_setzero_pd();
 643         fiz1             = _mm_setzero_pd();
 644         fix2             = _mm_setzero_pd();
 645         fiy2             = _mm_setzero_pd();
 646         fiz2             = _mm_setzero_pd();
 647         fix3             = _mm_setzero_pd();
 648         fiy3             = _mm_setzero_pd();
 649         fiz3             = _mm_setzero_pd();
 650
 651         /* Start inner kernel loop */
 652         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 653         {
 654
 655             /* Get j neighbor index, and coordinate index */
 656             jnrA             = jjnr[jidx];
 657             jnrB             = jjnr[jidx+1];
 658             j_coord_offsetA  = DIM*jnrA;
 659             j_coord_offsetB  = DIM*jnrB;
 660
 661             /* load j atom coordinates */
 662             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 663                                               &jx0,&jy0,&jz0);
 664
 665             /* Calculate displacement vector */
 666             dx00             = _mm_sub_pd(ix0,jx0);
 667             dy00             = _mm_sub_pd(iy0,jy0);
 668             dz00             = _mm_sub_pd(iz0,jz0);
 669             dx10             = _mm_sub_pd(ix1,jx0);
 670             dy10             = _mm_sub_pd(iy1,jy0);
 671             dz10             = _mm_sub_pd(iz1,jz0);
 672             dx20             = _mm_sub_pd(ix2,jx0);
 673             dy20             = _mm_sub_pd(iy2,jy0);
 674             dz20             = _mm_sub_pd(iz2,jz0);
 675             dx30             = _mm_sub_pd(ix3,jx0);
 676             dy30             = _mm_sub_pd(iy3,jy0);
 677             dz30             = _mm_sub_pd(iz3,jz0);
 678
 679             /* Calculate squared distance and things based on it */
 680             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 681             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 682             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 683             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 684
 685             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 686             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 687             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 688
 689             rinvsq00         = gmx_mm_inv_pd(rsq00);
 690             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 691             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 692             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 693
 694             /* Load parameters for j particles */
 695             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 696             vdwjidx0A        = 2*vdwtype[jnrA+0];
 697             vdwjidx0B        = 2*vdwtype[jnrB+0];
 698
 699             fjx0             = _mm_setzero_pd();
 700             fjy0             = _mm_setzero_pd();
 701             fjz0             = _mm_setzero_pd();
 702
 703             /**************************
 704              * CALCULATE INTERACTIONS *
 705              **************************/
 706
 707             /* Compute parameters for interactions between i and j atoms */
 708             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 709                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 710
 711             /* LENNARD-JONES DISPERSION/REPULSION */
 712
 713             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 714             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 715
 716             fscal            = fvdw;
 717
 718             /* Update vectorial force */
 719             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 720             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 721             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 722
 723             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 724             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 725             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 726
 727             /**************************
 728              * CALCULATE INTERACTIONS *
 729              **************************/
 730
 731             /* Compute parameters for interactions between i and j atoms */
 732             qq10             = _mm_mul_pd(iq1,jq0);
 733
 734             /* REACTION-FIELD ELECTROSTATICS */
 735             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 736
 737             fscal            = felec;
 738
 739             /* Update vectorial force */
 740             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 741             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 742             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 743
 744             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 745             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 746             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 747
 748             /**************************
 749              * CALCULATE INTERACTIONS *
 750              **************************/
 751
 752             /* Compute parameters for interactions between i and j atoms */
 753             qq20             = _mm_mul_pd(iq2,jq0);
 754
 755             /* REACTION-FIELD ELECTROSTATICS */
 756             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 757
 758             fscal            = felec;
 759
 760             /* Update vectorial force */
 761             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 762             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 763             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 764
 765             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 766             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 767             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 768
 769             /**************************
 770              * CALCULATE INTERACTIONS *
 771              **************************/
 772
 773             /* Compute parameters for interactions between i and j atoms */
 774             qq30             = _mm_mul_pd(iq3,jq0);
 775
 776             /* REACTION-FIELD ELECTROSTATICS */
 777             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 778
 779             fscal            = felec;
 780
 781             /* Update vectorial force */
 782             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 783             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 784             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 785
 786             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 787             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 788             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 789
 790             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 791
 792             /* Inner loop uses 123 flops */
 793         }
 794
 795         if(jidx<j_index_end)
 796         {
 797
 798             jnrA             = jjnr[jidx];
 799             j_coord_offsetA  = DIM*jnrA;
 800
 801             /* load j atom coordinates */
 802             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 803                                               &jx0,&jy0,&jz0);
 804
 805             /* Calculate displacement vector */
 806             dx00             = _mm_sub_pd(ix0,jx0);
 807             dy00             = _mm_sub_pd(iy0,jy0);
 808             dz00             = _mm_sub_pd(iz0,jz0);
 809             dx10             = _mm_sub_pd(ix1,jx0);
 810             dy10             = _mm_sub_pd(iy1,jy0);
 811             dz10             = _mm_sub_pd(iz1,jz0);
 812             dx20             = _mm_sub_pd(ix2,jx0);
 813             dy20             = _mm_sub_pd(iy2,jy0);
 814             dz20             = _mm_sub_pd(iz2,jz0);
 815             dx30             = _mm_sub_pd(ix3,jx0);
 816             dy30             = _mm_sub_pd(iy3,jy0);
 817             dz30             = _mm_sub_pd(iz3,jz0);
 818
 819             /* Calculate squared distance and things based on it */
 820             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 821             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 822             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 823             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 824
 825             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 826             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 827             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 828
 829             rinvsq00         = gmx_mm_inv_pd(rsq00);
 830             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 831             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 832             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 833
 834             /* Load parameters for j particles */
 835             jq0              = _mm_load_sd(charge+jnrA+0);
 836             vdwjidx0A        = 2*vdwtype[jnrA+0];
 837
 838             fjx0             = _mm_setzero_pd();
 839             fjy0             = _mm_setzero_pd();
 840             fjz0             = _mm_setzero_pd();
 841
 842             /**************************
 843              * CALCULATE INTERACTIONS *
 844              **************************/
 845
 846             /* Compute parameters for interactions between i and j atoms */
 847             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 848
 849             /* LENNARD-JONES DISPERSION/REPULSION */
 850
 851             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 852             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 853
 854             fscal            = fvdw;
 855
 856             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 857
 858             /* Update vectorial force */
 859             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 860             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 861             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 862
 863             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 864             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 865             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 866
 867             /**************************
 868              * CALCULATE INTERACTIONS *
 869              **************************/
 870
 871             /* Compute parameters for interactions between i and j atoms */
 872             qq10             = _mm_mul_pd(iq1,jq0);
 873
 874             /* REACTION-FIELD ELECTROSTATICS */
 875             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 876
 877             fscal            = felec;
 878
 879             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 880
 881             /* Update vectorial force */
 882             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 883             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 884             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 885
 886             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 887             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 888             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 889
 890             /**************************
 891              * CALCULATE INTERACTIONS *
 892              **************************/
 893
 894             /* Compute parameters for interactions between i and j atoms */
 895             qq20             = _mm_mul_pd(iq2,jq0);
 896
 897             /* REACTION-FIELD ELECTROSTATICS */
 898             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 899
 900             fscal            = felec;
 901
 902             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 903
 904             /* Update vectorial force */
 905             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 906             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 907             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 908
 909             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 910             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 911             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 912
 913             /**************************
 914              * CALCULATE INTERACTIONS *
 915              **************************/
 916
 917             /* Compute parameters for interactions between i and j atoms */
 918             qq30             = _mm_mul_pd(iq3,jq0);
 919
 920             /* REACTION-FIELD ELECTROSTATICS */
 921             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 922
 923             fscal            = felec;
 924
 925             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 926
 927             /* Update vectorial force */
 928             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 929             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 930             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 931
 932             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 933             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 934             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 935
 936             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 937
 938             /* Inner loop uses 123 flops */
 939         }
 940
 941         /* End of innermost loop */
 942
 943         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 944                                               f+i_coord_offset,fshift+i_shift_offset);
 945
 946         /* Increment number of inner iterations */
 947         inneriter                  += j_index_end - j_index_start;
 948
 949         /* Outer loop uses 24 flops */
 950     }
 951
 952     /* Increment number of outer iterations */
 953     outeriter        += nri;
 954
 955     /* Update outer/inner flops */
 956
 957     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);
 958 }