src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRF_VdwLJ_GeomW4P1_avx_128_fma_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_double.h"
  34 #include "kernelutil_x86_avx_128_fma_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_128_fma_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_128_fma_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B;
  75     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  78     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  79     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  80     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     int              nvdwtype;
  83     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  87     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  88     __m128d          dummy_mask,cutoff_mask;
  89     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  90     __m128d          one     = _mm_set1_pd(1.0);
  91     __m128d          two     = _mm_set1_pd(2.0);
  92     x                = xx[0];
  93     f                = ff[0];
  94
  95     nri              = nlist->nri;
  96     iinr             = nlist->iinr;
  97     jindex           = nlist->jindex;
  98     jjnr             = nlist->jjnr;
  99     shiftidx         = nlist->shift;
 100     gid              = nlist->gid;
 101     shiftvec         = fr->shift_vec[0];
 102     fshift           = fr->fshift[0];
 103     facel            = _mm_set1_pd(fr->epsfac);
 104     charge           = mdatoms->chargeA;
 105     krf              = _mm_set1_pd(fr->ic->k_rf);
 106     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 107     crf              = _mm_set1_pd(fr->ic->c_rf);
 108     nvdwtype         = fr->ntype;
 109     vdwparam         = fr->nbfp;
 110     vdwtype          = mdatoms->typeA;
 111
 112     /* Setup water-specific parameters */
 113     inr              = nlist->iinr[0];
 114     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 115     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 116     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 117     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 118
 119     /* Avoid stupid compiler warnings */
 120     jnrA = jnrB = 0;
 121     j_coord_offsetA = 0;
 122     j_coord_offsetB = 0;
 123
 124     outeriter        = 0;
 125     inneriter        = 0;
 126
 127     /* Start outer loop over neighborlists */
 128     for(iidx=0; iidx<nri; iidx++)
 129     {
 130         /* Load shift vector for this list */
 131         i_shift_offset   = DIM*shiftidx[iidx];
 132
 133         /* Load limits for loop over neighbors */
 134         j_index_start    = jindex[iidx];
 135         j_index_end      = jindex[iidx+1];
 136
 137         /* Get outer coordinate index */
 138         inr              = iinr[iidx];
 139         i_coord_offset   = DIM*inr;
 140
 141         /* Load i particle coords and add shift vector */
 142         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 143                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 144
 145         fix0             = _mm_setzero_pd();
 146         fiy0             = _mm_setzero_pd();
 147         fiz0             = _mm_setzero_pd();
 148         fix1             = _mm_setzero_pd();
 149         fiy1             = _mm_setzero_pd();
 150         fiz1             = _mm_setzero_pd();
 151         fix2             = _mm_setzero_pd();
 152         fiy2             = _mm_setzero_pd();
 153         fiz2             = _mm_setzero_pd();
 154         fix3             = _mm_setzero_pd();
 155         fiy3             = _mm_setzero_pd();
 156         fiz3             = _mm_setzero_pd();
 157
 158         /* Reset potential sums */
 159         velecsum         = _mm_setzero_pd();
 160         vvdwsum          = _mm_setzero_pd();
 161
 162         /* Start inner kernel loop */
 163         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 164         {
 165
 166             /* Get j neighbor index, and coordinate index */
 167             jnrA             = jjnr[jidx];
 168             jnrB             = jjnr[jidx+1];
 169             j_coord_offsetA  = DIM*jnrA;
 170             j_coord_offsetB  = DIM*jnrB;
 171
 172             /* load j atom coordinates */
 173             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 174                                               &jx0,&jy0,&jz0);
 175
 176             /* Calculate displacement vector */
 177             dx00             = _mm_sub_pd(ix0,jx0);
 178             dy00             = _mm_sub_pd(iy0,jy0);
 179             dz00             = _mm_sub_pd(iz0,jz0);
 180             dx10             = _mm_sub_pd(ix1,jx0);
 181             dy10             = _mm_sub_pd(iy1,jy0);
 182             dz10             = _mm_sub_pd(iz1,jz0);
 183             dx20             = _mm_sub_pd(ix2,jx0);
 184             dy20             = _mm_sub_pd(iy2,jy0);
 185             dz20             = _mm_sub_pd(iz2,jz0);
 186             dx30             = _mm_sub_pd(ix3,jx0);
 187             dy30             = _mm_sub_pd(iy3,jy0);
 188             dz30             = _mm_sub_pd(iz3,jz0);
 189
 190             /* Calculate squared distance and things based on it */
 191             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 192             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 193             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 194             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 195
 196             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 197             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 198             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 199
 200             rinvsq00         = gmx_mm_inv_pd(rsq00);
 201             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 202             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 203             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 204
 205             /* Load parameters for j particles */
 206             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 207             vdwjidx0A        = 2*vdwtype[jnrA+0];
 208             vdwjidx0B        = 2*vdwtype[jnrB+0];
 209
 210             fjx0             = _mm_setzero_pd();
 211             fjy0             = _mm_setzero_pd();
 212             fjz0             = _mm_setzero_pd();
 213
 214             /**************************
 215              * CALCULATE INTERACTIONS *
 216              **************************/
 217
 218             /* Compute parameters for interactions between i and j atoms */
 219             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 220                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 221
 222             /* LENNARD-JONES DISPERSION/REPULSION */
 223
 224             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 225             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 226             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 227             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 228             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 229
 230             /* Update potential sum for this i atom from the interaction with this j atom. */
 231             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 232
 233             fscal            = fvdw;
 234
 235             /* Update vectorial force */
 236             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 237             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 238             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 239
 240             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 241             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 242             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 243
 244             /**************************
 245              * CALCULATE INTERACTIONS *
 246              **************************/
 247
 248             /* Compute parameters for interactions between i and j atoms */
 249             qq10             = _mm_mul_pd(iq1,jq0);
 250
 251             /* REACTION-FIELD ELECTROSTATICS */
 252             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 253             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 254
 255             /* Update potential sum for this i atom from the interaction with this j atom. */
 256             velecsum         = _mm_add_pd(velecsum,velec);
 257
 258             fscal            = felec;
 259
 260             /* Update vectorial force */
 261             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 262             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 263             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 264
 265             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 266             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 267             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 268
 269             /**************************
 270              * CALCULATE INTERACTIONS *
 271              **************************/
 272
 273             /* Compute parameters for interactions between i and j atoms */
 274             qq20             = _mm_mul_pd(iq2,jq0);
 275
 276             /* REACTION-FIELD ELECTROSTATICS */
 277             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 278             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 279
 280             /* Update potential sum for this i atom from the interaction with this j atom. */
 281             velecsum         = _mm_add_pd(velecsum,velec);
 282
 283             fscal            = felec;
 284
 285             /* Update vectorial force */
 286             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 287             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 288             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 289
 290             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 291             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 292             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 293
 294             /**************************
 295              * CALCULATE INTERACTIONS *
 296              **************************/
 297
 298             /* Compute parameters for interactions between i and j atoms */
 299             qq30             = _mm_mul_pd(iq3,jq0);
 300
 301             /* REACTION-FIELD ELECTROSTATICS */
 302             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 303             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 304
 305             /* Update potential sum for this i atom from the interaction with this j atom. */
 306             velecsum         = _mm_add_pd(velecsum,velec);
 307
 308             fscal            = felec;
 309
 310             /* Update vectorial force */
 311             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 312             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 313             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 314
 315             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 316             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 317             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 318
 319             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 320
 321             /* Inner loop uses 143 flops */
 322         }
 323
 324         if(jidx<j_index_end)
 325         {
 326
 327             jnrA             = jjnr[jidx];
 328             j_coord_offsetA  = DIM*jnrA;
 329
 330             /* load j atom coordinates */
 331             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 332                                               &jx0,&jy0,&jz0);
 333
 334             /* Calculate displacement vector */
 335             dx00             = _mm_sub_pd(ix0,jx0);
 336             dy00             = _mm_sub_pd(iy0,jy0);
 337             dz00             = _mm_sub_pd(iz0,jz0);
 338             dx10             = _mm_sub_pd(ix1,jx0);
 339             dy10             = _mm_sub_pd(iy1,jy0);
 340             dz10             = _mm_sub_pd(iz1,jz0);
 341             dx20             = _mm_sub_pd(ix2,jx0);
 342             dy20             = _mm_sub_pd(iy2,jy0);
 343             dz20             = _mm_sub_pd(iz2,jz0);
 344             dx30             = _mm_sub_pd(ix3,jx0);
 345             dy30             = _mm_sub_pd(iy3,jy0);
 346             dz30             = _mm_sub_pd(iz3,jz0);
 347
 348             /* Calculate squared distance and things based on it */
 349             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 350             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 351             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 352             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 353
 354             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 355             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 356             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 357
 358             rinvsq00         = gmx_mm_inv_pd(rsq00);
 359             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 360             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 361             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 362
 363             /* Load parameters for j particles */
 364             jq0              = _mm_load_sd(charge+jnrA+0);
 365             vdwjidx0A        = 2*vdwtype[jnrA+0];
 366
 367             fjx0             = _mm_setzero_pd();
 368             fjy0             = _mm_setzero_pd();
 369             fjz0             = _mm_setzero_pd();
 370
 371             /**************************
 372              * CALCULATE INTERACTIONS *
 373              **************************/
 374
 375             /* Compute parameters for interactions between i and j atoms */
 376             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 377
 378             /* LENNARD-JONES DISPERSION/REPULSION */
 379
 380             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 381             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 382             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 383             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 384             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 385
 386             /* Update potential sum for this i atom from the interaction with this j atom. */
 387             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 388             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 389
 390             fscal            = fvdw;
 391
 392             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 393
 394             /* Update vectorial force */
 395             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 396             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 397             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 398
 399             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 400             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 401             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 402
 403             /**************************
 404              * CALCULATE INTERACTIONS *
 405              **************************/
 406
 407             /* Compute parameters for interactions between i and j atoms */
 408             qq10             = _mm_mul_pd(iq1,jq0);
 409
 410             /* REACTION-FIELD ELECTROSTATICS */
 411             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 412             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 413
 414             /* Update potential sum for this i atom from the interaction with this j atom. */
 415             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 416             velecsum         = _mm_add_pd(velecsum,velec);
 417
 418             fscal            = felec;
 419
 420             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 421
 422             /* Update vectorial force */
 423             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 424             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 425             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 426
 427             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 428             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 429             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 430
 431             /**************************
 432              * CALCULATE INTERACTIONS *
 433              **************************/
 434
 435             /* Compute parameters for interactions between i and j atoms */
 436             qq20             = _mm_mul_pd(iq2,jq0);
 437
 438             /* REACTION-FIELD ELECTROSTATICS */
 439             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 440             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 441
 442             /* Update potential sum for this i atom from the interaction with this j atom. */
 443             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 444             velecsum         = _mm_add_pd(velecsum,velec);
 445
 446             fscal            = felec;
 447
 448             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 449
 450             /* Update vectorial force */
 451             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 452             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 453             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 454
 455             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 456             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 457             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             /* Compute parameters for interactions between i and j atoms */
 464             qq30             = _mm_mul_pd(iq3,jq0);
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 468             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 469
 470             /* Update potential sum for this i atom from the interaction with this j atom. */
 471             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 472             velecsum         = _mm_add_pd(velecsum,velec);
 473
 474             fscal            = felec;
 475
 476             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 477
 478             /* Update vectorial force */
 479             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 480             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 481             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 482
 483             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 484             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 485             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 486
 487             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 488
 489             /* Inner loop uses 143 flops */
 490         }
 491
 492         /* End of innermost loop */
 493
 494         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 495                                               f+i_coord_offset,fshift+i_shift_offset);
 496
 497         ggid                        = gid[iidx];
 498         /* Update potential energies */
 499         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 500         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 501
 502         /* Increment number of inner iterations */
 503         inneriter                  += j_index_end - j_index_start;
 504
 505         /* Outer loop uses 26 flops */
 506     }
 507
 508     /* Increment number of outer iterations */
 509     outeriter        += nri;
 510
 511     /* Update outer/inner flops */
 512
 513     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*143);
 514 }
 515 /*
 516  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_128_fma_double
 517  * Electrostatics interaction: ReactionField
 518  * VdW interaction:            LennardJones
 519  * Geometry:                   Water4-Particle
 520  * Calculate force/pot:        Force
 521  */
 522 void
 523 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_128_fma_double
 524                     (t_nblist * gmx_restrict                nlist,
 525                      rvec * gmx_restrict                    xx,
 526                      rvec * gmx_restrict                    ff,
 527                      t_forcerec * gmx_restrict              fr,
 528                      t_mdatoms * gmx_restrict               mdatoms,
 529                      nb_kernel_data_t * gmx_restrict        kernel_data,
 530                      t_nrnb * gmx_restrict                  nrnb)
 531 {
 532     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 533      * just 0 for non-waters.
 534      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 535      * jnr indices corresponding to data put in the four positions in the SIMD register.
 536      */
 537     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 538     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 539     int              jnrA,jnrB;
 540     int              j_coord_offsetA,j_coord_offsetB;
 541     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 542     real             rcutoff_scalar;
 543     real             *shiftvec,*fshift,*x,*f;
 544     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 545     int              vdwioffset0;
 546     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 547     int              vdwioffset1;
 548     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 549     int              vdwioffset2;
 550     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 551     int              vdwioffset3;
 552     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 553     int              vdwjidx0A,vdwjidx0B;
 554     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 555     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 556     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 557     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 558     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 559     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 560     real             *charge;
 561     int              nvdwtype;
 562     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 563     int              *vdwtype;
 564     real             *vdwparam;
 565     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 566     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 567     __m128d          dummy_mask,cutoff_mask;
 568     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 569     __m128d          one     = _mm_set1_pd(1.0);
 570     __m128d          two     = _mm_set1_pd(2.0);
 571     x                = xx[0];
 572     f                = ff[0];
 573
 574     nri              = nlist->nri;
 575     iinr             = nlist->iinr;
 576     jindex           = nlist->jindex;
 577     jjnr             = nlist->jjnr;
 578     shiftidx         = nlist->shift;
 579     gid              = nlist->gid;
 580     shiftvec         = fr->shift_vec[0];
 581     fshift           = fr->fshift[0];
 582     facel            = _mm_set1_pd(fr->epsfac);
 583     charge           = mdatoms->chargeA;
 584     krf              = _mm_set1_pd(fr->ic->k_rf);
 585     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 586     crf              = _mm_set1_pd(fr->ic->c_rf);
 587     nvdwtype         = fr->ntype;
 588     vdwparam         = fr->nbfp;
 589     vdwtype          = mdatoms->typeA;
 590
 591     /* Setup water-specific parameters */
 592     inr              = nlist->iinr[0];
 593     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 594     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 595     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 596     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 597
 598     /* Avoid stupid compiler warnings */
 599     jnrA = jnrB = 0;
 600     j_coord_offsetA = 0;
 601     j_coord_offsetB = 0;
 602
 603     outeriter        = 0;
 604     inneriter        = 0;
 605
 606     /* Start outer loop over neighborlists */
 607     for(iidx=0; iidx<nri; iidx++)
 608     {
 609         /* Load shift vector for this list */
 610         i_shift_offset   = DIM*shiftidx[iidx];
 611
 612         /* Load limits for loop over neighbors */
 613         j_index_start    = jindex[iidx];
 614         j_index_end      = jindex[iidx+1];
 615
 616         /* Get outer coordinate index */
 617         inr              = iinr[iidx];
 618         i_coord_offset   = DIM*inr;
 619
 620         /* Load i particle coords and add shift vector */
 621         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 622                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 623
 624         fix0             = _mm_setzero_pd();
 625         fiy0             = _mm_setzero_pd();
 626         fiz0             = _mm_setzero_pd();
 627         fix1             = _mm_setzero_pd();
 628         fiy1             = _mm_setzero_pd();
 629         fiz1             = _mm_setzero_pd();
 630         fix2             = _mm_setzero_pd();
 631         fiy2             = _mm_setzero_pd();
 632         fiz2             = _mm_setzero_pd();
 633         fix3             = _mm_setzero_pd();
 634         fiy3             = _mm_setzero_pd();
 635         fiz3             = _mm_setzero_pd();
 636
 637         /* Start inner kernel loop */
 638         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 639         {
 640
 641             /* Get j neighbor index, and coordinate index */
 642             jnrA             = jjnr[jidx];
 643             jnrB             = jjnr[jidx+1];
 644             j_coord_offsetA  = DIM*jnrA;
 645             j_coord_offsetB  = DIM*jnrB;
 646
 647             /* load j atom coordinates */
 648             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 649                                               &jx0,&jy0,&jz0);
 650
 651             /* Calculate displacement vector */
 652             dx00             = _mm_sub_pd(ix0,jx0);
 653             dy00             = _mm_sub_pd(iy0,jy0);
 654             dz00             = _mm_sub_pd(iz0,jz0);
 655             dx10             = _mm_sub_pd(ix1,jx0);
 656             dy10             = _mm_sub_pd(iy1,jy0);
 657             dz10             = _mm_sub_pd(iz1,jz0);
 658             dx20             = _mm_sub_pd(ix2,jx0);
 659             dy20             = _mm_sub_pd(iy2,jy0);
 660             dz20             = _mm_sub_pd(iz2,jz0);
 661             dx30             = _mm_sub_pd(ix3,jx0);
 662             dy30             = _mm_sub_pd(iy3,jy0);
 663             dz30             = _mm_sub_pd(iz3,jz0);
 664
 665             /* Calculate squared distance and things based on it */
 666             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 667             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 668             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 669             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 670
 671             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 672             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 673             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 674
 675             rinvsq00         = gmx_mm_inv_pd(rsq00);
 676             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 677             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 678             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 679
 680             /* Load parameters for j particles */
 681             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 682             vdwjidx0A        = 2*vdwtype[jnrA+0];
 683             vdwjidx0B        = 2*vdwtype[jnrB+0];
 684
 685             fjx0             = _mm_setzero_pd();
 686             fjy0             = _mm_setzero_pd();
 687             fjz0             = _mm_setzero_pd();
 688
 689             /**************************
 690              * CALCULATE INTERACTIONS *
 691              **************************/
 692
 693             /* Compute parameters for interactions between i and j atoms */
 694             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 695                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 696
 697             /* LENNARD-JONES DISPERSION/REPULSION */
 698
 699             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 700             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 701
 702             fscal            = fvdw;
 703
 704             /* Update vectorial force */
 705             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 706             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 707             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 708
 709             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 710             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 711             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 712
 713             /**************************
 714              * CALCULATE INTERACTIONS *
 715              **************************/
 716
 717             /* Compute parameters for interactions between i and j atoms */
 718             qq10             = _mm_mul_pd(iq1,jq0);
 719
 720             /* REACTION-FIELD ELECTROSTATICS */
 721             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 722
 723             fscal            = felec;
 724
 725             /* Update vectorial force */
 726             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 727             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 728             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 729
 730             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 731             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 732             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 733
 734             /**************************
 735              * CALCULATE INTERACTIONS *
 736              **************************/
 737
 738             /* Compute parameters for interactions between i and j atoms */
 739             qq20             = _mm_mul_pd(iq2,jq0);
 740
 741             /* REACTION-FIELD ELECTROSTATICS */
 742             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 743
 744             fscal            = felec;
 745
 746             /* Update vectorial force */
 747             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 748             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 749             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 750
 751             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 752             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 753             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 754
 755             /**************************
 756              * CALCULATE INTERACTIONS *
 757              **************************/
 758
 759             /* Compute parameters for interactions between i and j atoms */
 760             qq30             = _mm_mul_pd(iq3,jq0);
 761
 762             /* REACTION-FIELD ELECTROSTATICS */
 763             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 764
 765             fscal            = felec;
 766
 767             /* Update vectorial force */
 768             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 769             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 770             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 771
 772             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 773             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 774             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 775
 776             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 777
 778             /* Inner loop uses 123 flops */
 779         }
 780
 781         if(jidx<j_index_end)
 782         {
 783
 784             jnrA             = jjnr[jidx];
 785             j_coord_offsetA  = DIM*jnrA;
 786
 787             /* load j atom coordinates */
 788             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 789                                               &jx0,&jy0,&jz0);
 790
 791             /* Calculate displacement vector */
 792             dx00             = _mm_sub_pd(ix0,jx0);
 793             dy00             = _mm_sub_pd(iy0,jy0);
 794             dz00             = _mm_sub_pd(iz0,jz0);
 795             dx10             = _mm_sub_pd(ix1,jx0);
 796             dy10             = _mm_sub_pd(iy1,jy0);
 797             dz10             = _mm_sub_pd(iz1,jz0);
 798             dx20             = _mm_sub_pd(ix2,jx0);
 799             dy20             = _mm_sub_pd(iy2,jy0);
 800             dz20             = _mm_sub_pd(iz2,jz0);
 801             dx30             = _mm_sub_pd(ix3,jx0);
 802             dy30             = _mm_sub_pd(iy3,jy0);
 803             dz30             = _mm_sub_pd(iz3,jz0);
 804
 805             /* Calculate squared distance and things based on it */
 806             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 807             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 808             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 809             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 810
 811             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 812             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 813             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 814
 815             rinvsq00         = gmx_mm_inv_pd(rsq00);
 816             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 817             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 818             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 819
 820             /* Load parameters for j particles */
 821             jq0              = _mm_load_sd(charge+jnrA+0);
 822             vdwjidx0A        = 2*vdwtype[jnrA+0];
 823
 824             fjx0             = _mm_setzero_pd();
 825             fjy0             = _mm_setzero_pd();
 826             fjz0             = _mm_setzero_pd();
 827
 828             /**************************
 829              * CALCULATE INTERACTIONS *
 830              **************************/
 831
 832             /* Compute parameters for interactions between i and j atoms */
 833             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 834
 835             /* LENNARD-JONES DISPERSION/REPULSION */
 836
 837             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 838             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 839
 840             fscal            = fvdw;
 841
 842             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 843
 844             /* Update vectorial force */
 845             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 846             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 847             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 848
 849             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 850             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 851             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 852
 853             /**************************
 854              * CALCULATE INTERACTIONS *
 855              **************************/
 856
 857             /* Compute parameters for interactions between i and j atoms */
 858             qq10             = _mm_mul_pd(iq1,jq0);
 859
 860             /* REACTION-FIELD ELECTROSTATICS */
 861             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 862
 863             fscal            = felec;
 864
 865             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 866
 867             /* Update vectorial force */
 868             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 869             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 870             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 871
 872             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 873             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 874             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 875
 876             /**************************
 877              * CALCULATE INTERACTIONS *
 878              **************************/
 879
 880             /* Compute parameters for interactions between i and j atoms */
 881             qq20             = _mm_mul_pd(iq2,jq0);
 882
 883             /* REACTION-FIELD ELECTROSTATICS */
 884             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 885
 886             fscal            = felec;
 887
 888             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 889
 890             /* Update vectorial force */
 891             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 892             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 893             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 894
 895             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 896             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 897             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 898
 899             /**************************
 900              * CALCULATE INTERACTIONS *
 901              **************************/
 902
 903             /* Compute parameters for interactions between i and j atoms */
 904             qq30             = _mm_mul_pd(iq3,jq0);
 905
 906             /* REACTION-FIELD ELECTROSTATICS */
 907             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 908
 909             fscal            = felec;
 910
 911             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 912
 913             /* Update vectorial force */
 914             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 915             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 916             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 917
 918             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 919             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 920             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 921
 922             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 923
 924             /* Inner loop uses 123 flops */
 925         }
 926
 927         /* End of innermost loop */
 928
 929         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 930                                               f+i_coord_offset,fshift+i_shift_offset);
 931
 932         /* Increment number of inner iterations */
 933         inneriter                  += j_index_end - j_index_start;
 934
 935         /* Outer loop uses 24 flops */
 936     }
 937
 938     /* Increment number of outer iterations */
 939     outeriter        += nri;
 940
 941     /* Update outer/inner flops */
 942
 943     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);
 944 }