src/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_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_ElecRFCut_VdwLJSh_GeomW3P1_VF_avx_128_fma_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_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              vdwjidx0A,vdwjidx0B;
  73     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  75     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  76     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  77     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  84     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  85     __m128d          dummy_mask,cutoff_mask;
  86     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  87     __m128d          one     = _mm_set1_pd(1.0);
  88     __m128d          two     = _mm_set1_pd(2.0);
  89     x                = xx[0];
  90     f                = ff[0];
  91
  92     nri              = nlist->nri;
  93     iinr             = nlist->iinr;
  94     jindex           = nlist->jindex;
  95     jjnr             = nlist->jjnr;
  96     shiftidx         = nlist->shift;
  97     gid              = nlist->gid;
  98     shiftvec         = fr->shift_vec[0];
  99     fshift           = fr->fshift[0];
 100     facel            = _mm_set1_pd(fr->epsfac);
 101     charge           = mdatoms->chargeA;
 102     krf              = _mm_set1_pd(fr->ic->k_rf);
 103     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 104     crf              = _mm_set1_pd(fr->ic->c_rf);
 105     nvdwtype         = fr->ntype;
 106     vdwparam         = fr->nbfp;
 107     vdwtype          = mdatoms->typeA;
 108
 109     /* Setup water-specific parameters */
 110     inr              = nlist->iinr[0];
 111     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 112     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 113     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 114     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 115
 116     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 117     rcutoff_scalar   = fr->rcoulomb;
 118     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 119     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 120
 121     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 122     rvdw             = _mm_set1_pd(fr->rvdw);
 123
 124     /* Avoid stupid compiler warnings */
 125     jnrA = jnrB = 0;
 126     j_coord_offsetA = 0;
 127     j_coord_offsetB = 0;
 128
 129     outeriter        = 0;
 130     inneriter        = 0;
 131
 132     /* Start outer loop over neighborlists */
 133     for(iidx=0; iidx<nri; iidx++)
 134     {
 135         /* Load shift vector for this list */
 136         i_shift_offset   = DIM*shiftidx[iidx];
 137
 138         /* Load limits for loop over neighbors */
 139         j_index_start    = jindex[iidx];
 140         j_index_end      = jindex[iidx+1];
 141
 142         /* Get outer coordinate index */
 143         inr              = iinr[iidx];
 144         i_coord_offset   = DIM*inr;
 145
 146         /* Load i particle coords and add shift vector */
 147         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 148                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 149
 150         fix0             = _mm_setzero_pd();
 151         fiy0             = _mm_setzero_pd();
 152         fiz0             = _mm_setzero_pd();
 153         fix1             = _mm_setzero_pd();
 154         fiy1             = _mm_setzero_pd();
 155         fiz1             = _mm_setzero_pd();
 156         fix2             = _mm_setzero_pd();
 157         fiy2             = _mm_setzero_pd();
 158         fiz2             = _mm_setzero_pd();
 159
 160         /* Reset potential sums */
 161         velecsum         = _mm_setzero_pd();
 162         vvdwsum          = _mm_setzero_pd();
 163
 164         /* Start inner kernel loop */
 165         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 166         {
 167
 168             /* Get j neighbor index, and coordinate index */
 169             jnrA             = jjnr[jidx];
 170             jnrB             = jjnr[jidx+1];
 171             j_coord_offsetA  = DIM*jnrA;
 172             j_coord_offsetB  = DIM*jnrB;
 173
 174             /* load j atom coordinates */
 175             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 176                                               &jx0,&jy0,&jz0);
 177
 178             /* Calculate displacement vector */
 179             dx00             = _mm_sub_pd(ix0,jx0);
 180             dy00             = _mm_sub_pd(iy0,jy0);
 181             dz00             = _mm_sub_pd(iz0,jz0);
 182             dx10             = _mm_sub_pd(ix1,jx0);
 183             dy10             = _mm_sub_pd(iy1,jy0);
 184             dz10             = _mm_sub_pd(iz1,jz0);
 185             dx20             = _mm_sub_pd(ix2,jx0);
 186             dy20             = _mm_sub_pd(iy2,jy0);
 187             dz20             = _mm_sub_pd(iz2,jz0);
 188
 189             /* Calculate squared distance and things based on it */
 190             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 191             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 192             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 193
 194             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 195             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 196             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 197
 198             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 199             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 200             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 201
 202             /* Load parameters for j particles */
 203             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 204             vdwjidx0A        = 2*vdwtype[jnrA+0];
 205             vdwjidx0B        = 2*vdwtype[jnrB+0];
 206
 207             fjx0             = _mm_setzero_pd();
 208             fjy0             = _mm_setzero_pd();
 209             fjz0             = _mm_setzero_pd();
 210
 211             /**************************
 212              * CALCULATE INTERACTIONS *
 213              **************************/
 214
 215             if (gmx_mm_any_lt(rsq00,rcutoff2))
 216             {
 217
 218             /* Compute parameters for interactions between i and j atoms */
 219             qq00             = _mm_mul_pd(iq0,jq0);
 220             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 221                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 222
 223             /* REACTION-FIELD ELECTROSTATICS */
 224             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 225             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 226
 227             /* LENNARD-JONES DISPERSION/REPULSION */
 228
 229             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 230             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 231             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 232             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 233                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 234             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 235
 236             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 237
 238             /* Update potential sum for this i atom from the interaction with this j atom. */
 239             velec            = _mm_and_pd(velec,cutoff_mask);
 240             velecsum         = _mm_add_pd(velecsum,velec);
 241             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 242             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 243
 244             fscal            = _mm_add_pd(felec,fvdw);
 245
 246             fscal            = _mm_and_pd(fscal,cutoff_mask);
 247
 248             /* Update vectorial force */
 249             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 250             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 251             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 252
 253             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 254             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 255             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 256
 257             }
 258
 259             /**************************
 260              * CALCULATE INTERACTIONS *
 261              **************************/
 262
 263             if (gmx_mm_any_lt(rsq10,rcutoff2))
 264             {
 265
 266             /* Compute parameters for interactions between i and j atoms */
 267             qq10             = _mm_mul_pd(iq1,jq0);
 268
 269             /* REACTION-FIELD ELECTROSTATICS */
 270             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 271             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 272
 273             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 274
 275             /* Update potential sum for this i atom from the interaction with this j atom. */
 276             velec            = _mm_and_pd(velec,cutoff_mask);
 277             velecsum         = _mm_add_pd(velecsum,velec);
 278
 279             fscal            = felec;
 280
 281             fscal            = _mm_and_pd(fscal,cutoff_mask);
 282
 283             /* Update vectorial force */
 284             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 285             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 286             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 287
 288             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 289             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 290             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 291
 292             }
 293
 294             /**************************
 295              * CALCULATE INTERACTIONS *
 296              **************************/
 297
 298             if (gmx_mm_any_lt(rsq20,rcutoff2))
 299             {
 300
 301             /* Compute parameters for interactions between i and j atoms */
 302             qq20             = _mm_mul_pd(iq2,jq0);
 303
 304             /* REACTION-FIELD ELECTROSTATICS */
 305             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 306             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 307
 308             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 309
 310             /* Update potential sum for this i atom from the interaction with this j atom. */
 311             velec            = _mm_and_pd(velec,cutoff_mask);
 312             velecsum         = _mm_add_pd(velecsum,velec);
 313
 314             fscal            = felec;
 315
 316             fscal            = _mm_and_pd(fscal,cutoff_mask);
 317
 318             /* Update vectorial force */
 319             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 320             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 321             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 322
 323             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 324             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 325             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 326
 327             }
 328
 329             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 330
 331             /* Inner loop uses 138 flops */
 332         }
 333
 334         if(jidx<j_index_end)
 335         {
 336
 337             jnrA             = jjnr[jidx];
 338             j_coord_offsetA  = DIM*jnrA;
 339
 340             /* load j atom coordinates */
 341             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 342                                               &jx0,&jy0,&jz0);
 343
 344             /* Calculate displacement vector */
 345             dx00             = _mm_sub_pd(ix0,jx0);
 346             dy00             = _mm_sub_pd(iy0,jy0);
 347             dz00             = _mm_sub_pd(iz0,jz0);
 348             dx10             = _mm_sub_pd(ix1,jx0);
 349             dy10             = _mm_sub_pd(iy1,jy0);
 350             dz10             = _mm_sub_pd(iz1,jz0);
 351             dx20             = _mm_sub_pd(ix2,jx0);
 352             dy20             = _mm_sub_pd(iy2,jy0);
 353             dz20             = _mm_sub_pd(iz2,jz0);
 354
 355             /* Calculate squared distance and things based on it */
 356             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 357             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 358             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 359
 360             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 361             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 362             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 363
 364             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 365             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 366             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 367
 368             /* Load parameters for j particles */
 369             jq0              = _mm_load_sd(charge+jnrA+0);
 370             vdwjidx0A        = 2*vdwtype[jnrA+0];
 371
 372             fjx0             = _mm_setzero_pd();
 373             fjy0             = _mm_setzero_pd();
 374             fjz0             = _mm_setzero_pd();
 375
 376             /**************************
 377              * CALCULATE INTERACTIONS *
 378              **************************/
 379
 380             if (gmx_mm_any_lt(rsq00,rcutoff2))
 381             {
 382
 383             /* Compute parameters for interactions between i and j atoms */
 384             qq00             = _mm_mul_pd(iq0,jq0);
 385             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 386
 387             /* REACTION-FIELD ELECTROSTATICS */
 388             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 389             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 390
 391             /* LENNARD-JONES DISPERSION/REPULSION */
 392
 393             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 394             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 395             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 396             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 397                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 398             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 399
 400             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 401
 402             /* Update potential sum for this i atom from the interaction with this j atom. */
 403             velec            = _mm_and_pd(velec,cutoff_mask);
 404             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 405             velecsum         = _mm_add_pd(velecsum,velec);
 406             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 407             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 408             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 409
 410             fscal            = _mm_add_pd(felec,fvdw);
 411
 412             fscal            = _mm_and_pd(fscal,cutoff_mask);
 413
 414             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 415
 416             /* Update vectorial force */
 417             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 418             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 419             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 420
 421             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 422             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 423             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 424
 425             }
 426
 427             /**************************
 428              * CALCULATE INTERACTIONS *
 429              **************************/
 430
 431             if (gmx_mm_any_lt(rsq10,rcutoff2))
 432             {
 433
 434             /* Compute parameters for interactions between i and j atoms */
 435             qq10             = _mm_mul_pd(iq1,jq0);
 436
 437             /* REACTION-FIELD ELECTROSTATICS */
 438             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 439             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 440
 441             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 442
 443             /* Update potential sum for this i atom from the interaction with this j atom. */
 444             velec            = _mm_and_pd(velec,cutoff_mask);
 445             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 446             velecsum         = _mm_add_pd(velecsum,velec);
 447
 448             fscal            = felec;
 449
 450             fscal            = _mm_and_pd(fscal,cutoff_mask);
 451
 452             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 453
 454             /* Update vectorial force */
 455             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 456             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 457             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 458
 459             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 460             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 461             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 462
 463             }
 464
 465             /**************************
 466              * CALCULATE INTERACTIONS *
 467              **************************/
 468
 469             if (gmx_mm_any_lt(rsq20,rcutoff2))
 470             {
 471
 472             /* Compute parameters for interactions between i and j atoms */
 473             qq20             = _mm_mul_pd(iq2,jq0);
 474
 475             /* REACTION-FIELD ELECTROSTATICS */
 476             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 477             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 478
 479             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 480
 481             /* Update potential sum for this i atom from the interaction with this j atom. */
 482             velec            = _mm_and_pd(velec,cutoff_mask);
 483             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 484             velecsum         = _mm_add_pd(velecsum,velec);
 485
 486             fscal            = felec;
 487
 488             fscal            = _mm_and_pd(fscal,cutoff_mask);
 489
 490             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 491
 492             /* Update vectorial force */
 493             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 494             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 495             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 496
 497             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 498             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 499             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 500
 501             }
 502
 503             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 504
 505             /* Inner loop uses 138 flops */
 506         }
 507
 508         /* End of innermost loop */
 509
 510         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 511                                               f+i_coord_offset,fshift+i_shift_offset);
 512
 513         ggid                        = gid[iidx];
 514         /* Update potential energies */
 515         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 516         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 517
 518         /* Increment number of inner iterations */
 519         inneriter                  += j_index_end - j_index_start;
 520
 521         /* Outer loop uses 20 flops */
 522     }
 523
 524     /* Increment number of outer iterations */
 525     outeriter        += nri;
 526
 527     /* Update outer/inner flops */
 528
 529     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*138);
 530 }
 531 /*
 532  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_128_fma_double
 533  * Electrostatics interaction: ReactionField
 534  * VdW interaction:            LennardJones
 535  * Geometry:                   Water3-Particle
 536  * Calculate force/pot:        Force
 537  */
 538 void
 539 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_128_fma_double
 540                     (t_nblist * gmx_restrict                nlist,
 541                      rvec * gmx_restrict                    xx,
 542                      rvec * gmx_restrict                    ff,
 543                      t_forcerec * gmx_restrict              fr,
 544                      t_mdatoms * gmx_restrict               mdatoms,
 545                      nb_kernel_data_t * gmx_restrict        kernel_data,
 546                      t_nrnb * gmx_restrict                  nrnb)
 547 {
 548     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 549      * just 0 for non-waters.
 550      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 551      * jnr indices corresponding to data put in the four positions in the SIMD register.
 552      */
 553     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 554     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 555     int              jnrA,jnrB;
 556     int              j_coord_offsetA,j_coord_offsetB;
 557     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 558     real             rcutoff_scalar;
 559     real             *shiftvec,*fshift,*x,*f;
 560     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 561     int              vdwioffset0;
 562     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 563     int              vdwioffset1;
 564     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 565     int              vdwioffset2;
 566     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 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          velec,felec,velecsum,facel,crf,krf,krf2;
 573     real             *charge;
 574     int              nvdwtype;
 575     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 576     int              *vdwtype;
 577     real             *vdwparam;
 578     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 579     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 580     __m128d          dummy_mask,cutoff_mask;
 581     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 582     __m128d          one     = _mm_set1_pd(1.0);
 583     __m128d          two     = _mm_set1_pd(2.0);
 584     x                = xx[0];
 585     f                = ff[0];
 586
 587     nri              = nlist->nri;
 588     iinr             = nlist->iinr;
 589     jindex           = nlist->jindex;
 590     jjnr             = nlist->jjnr;
 591     shiftidx         = nlist->shift;
 592     gid              = nlist->gid;
 593     shiftvec         = fr->shift_vec[0];
 594     fshift           = fr->fshift[0];
 595     facel            = _mm_set1_pd(fr->epsfac);
 596     charge           = mdatoms->chargeA;
 597     krf              = _mm_set1_pd(fr->ic->k_rf);
 598     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 599     crf              = _mm_set1_pd(fr->ic->c_rf);
 600     nvdwtype         = fr->ntype;
 601     vdwparam         = fr->nbfp;
 602     vdwtype          = mdatoms->typeA;
 603
 604     /* Setup water-specific parameters */
 605     inr              = nlist->iinr[0];
 606     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+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     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 610
 611     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 612     rcutoff_scalar   = fr->rcoulomb;
 613     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 614     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 615
 616     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 617     rvdw             = _mm_set1_pd(fr->rvdw);
 618
 619     /* Avoid stupid compiler warnings */
 620     jnrA = jnrB = 0;
 621     j_coord_offsetA = 0;
 622     j_coord_offsetB = 0;
 623
 624     outeriter        = 0;
 625     inneriter        = 0;
 626
 627     /* Start outer loop over neighborlists */
 628     for(iidx=0; iidx<nri; iidx++)
 629     {
 630         /* Load shift vector for this list */
 631         i_shift_offset   = DIM*shiftidx[iidx];
 632
 633         /* Load limits for loop over neighbors */
 634         j_index_start    = jindex[iidx];
 635         j_index_end      = jindex[iidx+1];
 636
 637         /* Get outer coordinate index */
 638         inr              = iinr[iidx];
 639         i_coord_offset   = DIM*inr;
 640
 641         /* Load i particle coords and add shift vector */
 642         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 643                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 644
 645         fix0             = _mm_setzero_pd();
 646         fiy0             = _mm_setzero_pd();
 647         fiz0             = _mm_setzero_pd();
 648         fix1             = _mm_setzero_pd();
 649         fiy1             = _mm_setzero_pd();
 650         fiz1             = _mm_setzero_pd();
 651         fix2             = _mm_setzero_pd();
 652         fiy2             = _mm_setzero_pd();
 653         fiz2             = _mm_setzero_pd();
 654
 655         /* Start inner kernel loop */
 656         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 657         {
 658
 659             /* Get j neighbor index, and coordinate index */
 660             jnrA             = jjnr[jidx];
 661             jnrB             = jjnr[jidx+1];
 662             j_coord_offsetA  = DIM*jnrA;
 663             j_coord_offsetB  = DIM*jnrB;
 664
 665             /* load j atom coordinates */
 666             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 667                                               &jx0,&jy0,&jz0);
 668
 669             /* Calculate displacement vector */
 670             dx00             = _mm_sub_pd(ix0,jx0);
 671             dy00             = _mm_sub_pd(iy0,jy0);
 672             dz00             = _mm_sub_pd(iz0,jz0);
 673             dx10             = _mm_sub_pd(ix1,jx0);
 674             dy10             = _mm_sub_pd(iy1,jy0);
 675             dz10             = _mm_sub_pd(iz1,jz0);
 676             dx20             = _mm_sub_pd(ix2,jx0);
 677             dy20             = _mm_sub_pd(iy2,jy0);
 678             dz20             = _mm_sub_pd(iz2,jz0);
 679
 680             /* Calculate squared distance and things based on it */
 681             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 682             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 683             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 684
 685             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 686             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 687             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 688
 689             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 690             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 691             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 692
 693             /* Load parameters for j particles */
 694             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 695             vdwjidx0A        = 2*vdwtype[jnrA+0];
 696             vdwjidx0B        = 2*vdwtype[jnrB+0];
 697
 698             fjx0             = _mm_setzero_pd();
 699             fjy0             = _mm_setzero_pd();
 700             fjz0             = _mm_setzero_pd();
 701
 702             /**************************
 703              * CALCULATE INTERACTIONS *
 704              **************************/
 705
 706             if (gmx_mm_any_lt(rsq00,rcutoff2))
 707             {
 708
 709             /* Compute parameters for interactions between i and j atoms */
 710             qq00             = _mm_mul_pd(iq0,jq0);
 711             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 712                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 713
 714             /* REACTION-FIELD ELECTROSTATICS */
 715             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 716
 717             /* LENNARD-JONES DISPERSION/REPULSION */
 718
 719             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 720             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 721
 722             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 723
 724             fscal            = _mm_add_pd(felec,fvdw);
 725
 726             fscal            = _mm_and_pd(fscal,cutoff_mask);
 727
 728             /* Update vectorial force */
 729             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 730             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 731             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 732
 733             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 734             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 735             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 736
 737             }
 738
 739             /**************************
 740              * CALCULATE INTERACTIONS *
 741              **************************/
 742
 743             if (gmx_mm_any_lt(rsq10,rcutoff2))
 744             {
 745
 746             /* Compute parameters for interactions between i and j atoms */
 747             qq10             = _mm_mul_pd(iq1,jq0);
 748
 749             /* REACTION-FIELD ELECTROSTATICS */
 750             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 751
 752             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 753
 754             fscal            = felec;
 755
 756             fscal            = _mm_and_pd(fscal,cutoff_mask);
 757
 758             /* Update vectorial force */
 759             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 760             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 761             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 762
 763             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 764             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 765             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 766
 767             }
 768
 769             /**************************
 770              * CALCULATE INTERACTIONS *
 771              **************************/
 772
 773             if (gmx_mm_any_lt(rsq20,rcutoff2))
 774             {
 775
 776             /* Compute parameters for interactions between i and j atoms */
 777             qq20             = _mm_mul_pd(iq2,jq0);
 778
 779             /* REACTION-FIELD ELECTROSTATICS */
 780             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 781
 782             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 783
 784             fscal            = felec;
 785
 786             fscal            = _mm_and_pd(fscal,cutoff_mask);
 787
 788             /* Update vectorial force */
 789             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 790             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 791             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 792
 793             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 794             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 795             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 796
 797             }
 798
 799             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 800
 801             /* Inner loop uses 109 flops */
 802         }
 803
 804         if(jidx<j_index_end)
 805         {
 806
 807             jnrA             = jjnr[jidx];
 808             j_coord_offsetA  = DIM*jnrA;
 809
 810             /* load j atom coordinates */
 811             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 812                                               &jx0,&jy0,&jz0);
 813
 814             /* Calculate displacement vector */
 815             dx00             = _mm_sub_pd(ix0,jx0);
 816             dy00             = _mm_sub_pd(iy0,jy0);
 817             dz00             = _mm_sub_pd(iz0,jz0);
 818             dx10             = _mm_sub_pd(ix1,jx0);
 819             dy10             = _mm_sub_pd(iy1,jy0);
 820             dz10             = _mm_sub_pd(iz1,jz0);
 821             dx20             = _mm_sub_pd(ix2,jx0);
 822             dy20             = _mm_sub_pd(iy2,jy0);
 823             dz20             = _mm_sub_pd(iz2,jz0);
 824
 825             /* Calculate squared distance and things based on it */
 826             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 827             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 828             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 829
 830             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 831             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 832             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 833
 834             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 835             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 836             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 837
 838             /* Load parameters for j particles */
 839             jq0              = _mm_load_sd(charge+jnrA+0);
 840             vdwjidx0A        = 2*vdwtype[jnrA+0];
 841
 842             fjx0             = _mm_setzero_pd();
 843             fjy0             = _mm_setzero_pd();
 844             fjz0             = _mm_setzero_pd();
 845
 846             /**************************
 847              * CALCULATE INTERACTIONS *
 848              **************************/
 849
 850             if (gmx_mm_any_lt(rsq00,rcutoff2))
 851             {
 852
 853             /* Compute parameters for interactions between i and j atoms */
 854             qq00             = _mm_mul_pd(iq0,jq0);
 855             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 856
 857             /* REACTION-FIELD ELECTROSTATICS */
 858             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 859
 860             /* LENNARD-JONES DISPERSION/REPULSION */
 861
 862             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 863             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 864
 865             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 866
 867             fscal            = _mm_add_pd(felec,fvdw);
 868
 869             fscal            = _mm_and_pd(fscal,cutoff_mask);
 870
 871             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 872
 873             /* Update vectorial force */
 874             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 875             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 876             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 877
 878             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 879             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 880             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 881
 882             }
 883
 884             /**************************
 885              * CALCULATE INTERACTIONS *
 886              **************************/
 887
 888             if (gmx_mm_any_lt(rsq10,rcutoff2))
 889             {
 890
 891             /* Compute parameters for interactions between i and j atoms */
 892             qq10             = _mm_mul_pd(iq1,jq0);
 893
 894             /* REACTION-FIELD ELECTROSTATICS */
 895             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 896
 897             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 898
 899             fscal            = felec;
 900
 901             fscal            = _mm_and_pd(fscal,cutoff_mask);
 902
 903             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 904
 905             /* Update vectorial force */
 906             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 907             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 908             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 909
 910             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 911             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 912             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 913
 914             }
 915
 916             /**************************
 917              * CALCULATE INTERACTIONS *
 918              **************************/
 919
 920             if (gmx_mm_any_lt(rsq20,rcutoff2))
 921             {
 922
 923             /* Compute parameters for interactions between i and j atoms */
 924             qq20             = _mm_mul_pd(iq2,jq0);
 925
 926             /* REACTION-FIELD ELECTROSTATICS */
 927             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 928
 929             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 930
 931             fscal            = felec;
 932
 933             fscal            = _mm_and_pd(fscal,cutoff_mask);
 934
 935             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 936
 937             /* Update vectorial force */
 938             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 939             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 940             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 941
 942             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 943             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 944             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 945
 946             }
 947
 948             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 949
 950             /* Inner loop uses 109 flops */
 951         }
 952
 953         /* End of innermost loop */
 954
 955         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 956                                               f+i_coord_offset,fshift+i_shift_offset);
 957
 958         /* Increment number of inner iterations */
 959         inneriter                  += j_index_end - j_index_start;
 960
 961         /* Outer loop uses 18 flops */
 962     }
 963
 964     /* Increment number of outer iterations */
 965     outeriter        += nri;
 966
 967     /* Update outer/inner flops */
 968
 969     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);
 970 }