src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_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_ElecRFCut_VdwLJSh_GeomW3P1_VF_avx_128_fma_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_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              vdwjidx0A,vdwjidx0B;
  87     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  89     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  90     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  91     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  98     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  99     __m128d          dummy_mask,cutoff_mask;
 100     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 101     __m128d          one     = _mm_set1_pd(1.0);
 102     __m128d          two     = _mm_set1_pd(2.0);
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = _mm_set1_pd(fr->epsfac);
 115     charge           = mdatoms->chargeA;
 116     krf              = _mm_set1_pd(fr->ic->k_rf);
 117     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 118     crf              = _mm_set1_pd(fr->ic->c_rf);
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 126     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 127     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 128     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 129
 130     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 131     rcutoff_scalar   = fr->rcoulomb;
 132     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 133     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 134
 135     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 136     rvdw             = _mm_set1_pd(fr->rvdw);
 137
 138     /* Avoid stupid compiler warnings */
 139     jnrA = jnrB = 0;
 140     j_coord_offsetA = 0;
 141     j_coord_offsetB = 0;
 142
 143     outeriter        = 0;
 144     inneriter        = 0;
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151
 152         /* Load limits for loop over neighbors */
 153         j_index_start    = jindex[iidx];
 154         j_index_end      = jindex[iidx+1];
 155
 156         /* Get outer coordinate index */
 157         inr              = iinr[iidx];
 158         i_coord_offset   = DIM*inr;
 159
 160         /* Load i particle coords and add shift vector */
 161         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 162                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 163
 164         fix0             = _mm_setzero_pd();
 165         fiy0             = _mm_setzero_pd();
 166         fiz0             = _mm_setzero_pd();
 167         fix1             = _mm_setzero_pd();
 168         fiy1             = _mm_setzero_pd();
 169         fiz1             = _mm_setzero_pd();
 170         fix2             = _mm_setzero_pd();
 171         fiy2             = _mm_setzero_pd();
 172         fiz2             = _mm_setzero_pd();
 173
 174         /* Reset potential sums */
 175         velecsum         = _mm_setzero_pd();
 176         vvdwsum          = _mm_setzero_pd();
 177
 178         /* Start inner kernel loop */
 179         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 180         {
 181
 182             /* Get j neighbor index, and coordinate index */
 183             jnrA             = jjnr[jidx];
 184             jnrB             = jjnr[jidx+1];
 185             j_coord_offsetA  = DIM*jnrA;
 186             j_coord_offsetB  = DIM*jnrB;
 187
 188             /* load j atom coordinates */
 189             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 190                                               &jx0,&jy0,&jz0);
 191
 192             /* Calculate displacement vector */
 193             dx00             = _mm_sub_pd(ix0,jx0);
 194             dy00             = _mm_sub_pd(iy0,jy0);
 195             dz00             = _mm_sub_pd(iz0,jz0);
 196             dx10             = _mm_sub_pd(ix1,jx0);
 197             dy10             = _mm_sub_pd(iy1,jy0);
 198             dz10             = _mm_sub_pd(iz1,jz0);
 199             dx20             = _mm_sub_pd(ix2,jx0);
 200             dy20             = _mm_sub_pd(iy2,jy0);
 201             dz20             = _mm_sub_pd(iz2,jz0);
 202
 203             /* Calculate squared distance and things based on it */
 204             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 205             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 206             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 207
 208             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 209             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 210             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 211
 212             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 213             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 214             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 215
 216             /* Load parameters for j particles */
 217             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 218             vdwjidx0A        = 2*vdwtype[jnrA+0];
 219             vdwjidx0B        = 2*vdwtype[jnrB+0];
 220
 221             fjx0             = _mm_setzero_pd();
 222             fjy0             = _mm_setzero_pd();
 223             fjz0             = _mm_setzero_pd();
 224
 225             /**************************
 226              * CALCULATE INTERACTIONS *
 227              **************************/
 228
 229             if (gmx_mm_any_lt(rsq00,rcutoff2))
 230             {
 231
 232             /* Compute parameters for interactions between i and j atoms */
 233             qq00             = _mm_mul_pd(iq0,jq0);
 234             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 235                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 236
 237             /* REACTION-FIELD ELECTROSTATICS */
 238             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 239             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 240
 241             /* LENNARD-JONES DISPERSION/REPULSION */
 242
 243             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 244             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 245             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 246             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 247                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 248             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 249
 250             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 251
 252             /* Update potential sum for this i atom from the interaction with this j atom. */
 253             velec            = _mm_and_pd(velec,cutoff_mask);
 254             velecsum         = _mm_add_pd(velecsum,velec);
 255             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 256             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 257
 258             fscal            = _mm_add_pd(felec,fvdw);
 259
 260             fscal            = _mm_and_pd(fscal,cutoff_mask);
 261
 262             /* Update vectorial force */
 263             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 264             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 265             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 266
 267             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 268             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 269             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 270
 271             }
 272
 273             /**************************
 274              * CALCULATE INTERACTIONS *
 275              **************************/
 276
 277             if (gmx_mm_any_lt(rsq10,rcutoff2))
 278             {
 279
 280             /* Compute parameters for interactions between i and j atoms */
 281             qq10             = _mm_mul_pd(iq1,jq0);
 282
 283             /* REACTION-FIELD ELECTROSTATICS */
 284             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 285             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 286
 287             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 288
 289             /* Update potential sum for this i atom from the interaction with this j atom. */
 290             velec            = _mm_and_pd(velec,cutoff_mask);
 291             velecsum         = _mm_add_pd(velecsum,velec);
 292
 293             fscal            = felec;
 294
 295             fscal            = _mm_and_pd(fscal,cutoff_mask);
 296
 297             /* Update vectorial force */
 298             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 299             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 300             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 301
 302             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 303             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 304             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 305
 306             }
 307
 308             /**************************
 309              * CALCULATE INTERACTIONS *
 310              **************************/
 311
 312             if (gmx_mm_any_lt(rsq20,rcutoff2))
 313             {
 314
 315             /* Compute parameters for interactions between i and j atoms */
 316             qq20             = _mm_mul_pd(iq2,jq0);
 317
 318             /* REACTION-FIELD ELECTROSTATICS */
 319             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 320             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 321
 322             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 323
 324             /* Update potential sum for this i atom from the interaction with this j atom. */
 325             velec            = _mm_and_pd(velec,cutoff_mask);
 326             velecsum         = _mm_add_pd(velecsum,velec);
 327
 328             fscal            = felec;
 329
 330             fscal            = _mm_and_pd(fscal,cutoff_mask);
 331
 332             /* Update vectorial force */
 333             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 334             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 335             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 336
 337             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 338             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 339             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 340
 341             }
 342
 343             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 344
 345             /* Inner loop uses 138 flops */
 346         }
 347
 348         if(jidx<j_index_end)
 349         {
 350
 351             jnrA             = jjnr[jidx];
 352             j_coord_offsetA  = DIM*jnrA;
 353
 354             /* load j atom coordinates */
 355             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 356                                               &jx0,&jy0,&jz0);
 357
 358             /* Calculate displacement vector */
 359             dx00             = _mm_sub_pd(ix0,jx0);
 360             dy00             = _mm_sub_pd(iy0,jy0);
 361             dz00             = _mm_sub_pd(iz0,jz0);
 362             dx10             = _mm_sub_pd(ix1,jx0);
 363             dy10             = _mm_sub_pd(iy1,jy0);
 364             dz10             = _mm_sub_pd(iz1,jz0);
 365             dx20             = _mm_sub_pd(ix2,jx0);
 366             dy20             = _mm_sub_pd(iy2,jy0);
 367             dz20             = _mm_sub_pd(iz2,jz0);
 368
 369             /* Calculate squared distance and things based on it */
 370             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 371             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 372             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 373
 374             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 375             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 376             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 377
 378             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 379             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 380             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 381
 382             /* Load parameters for j particles */
 383             jq0              = _mm_load_sd(charge+jnrA+0);
 384             vdwjidx0A        = 2*vdwtype[jnrA+0];
 385
 386             fjx0             = _mm_setzero_pd();
 387             fjy0             = _mm_setzero_pd();
 388             fjz0             = _mm_setzero_pd();
 389
 390             /**************************
 391              * CALCULATE INTERACTIONS *
 392              **************************/
 393
 394             if (gmx_mm_any_lt(rsq00,rcutoff2))
 395             {
 396
 397             /* Compute parameters for interactions between i and j atoms */
 398             qq00             = _mm_mul_pd(iq0,jq0);
 399             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 400
 401             /* REACTION-FIELD ELECTROSTATICS */
 402             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 403             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 404
 405             /* LENNARD-JONES DISPERSION/REPULSION */
 406
 407             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 408             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 409             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 410             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 411                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 412             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 413
 414             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 415
 416             /* Update potential sum for this i atom from the interaction with this j atom. */
 417             velec            = _mm_and_pd(velec,cutoff_mask);
 418             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 419             velecsum         = _mm_add_pd(velecsum,velec);
 420             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 421             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 422             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 423
 424             fscal            = _mm_add_pd(felec,fvdw);
 425
 426             fscal            = _mm_and_pd(fscal,cutoff_mask);
 427
 428             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 429
 430             /* Update vectorial force */
 431             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 432             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 433             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 434
 435             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 436             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 437             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 438
 439             }
 440
 441             /**************************
 442              * CALCULATE INTERACTIONS *
 443              **************************/
 444
 445             if (gmx_mm_any_lt(rsq10,rcutoff2))
 446             {
 447
 448             /* Compute parameters for interactions between i and j atoms */
 449             qq10             = _mm_mul_pd(iq1,jq0);
 450
 451             /* REACTION-FIELD ELECTROSTATICS */
 452             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 453             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 454
 455             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 456
 457             /* Update potential sum for this i atom from the interaction with this j atom. */
 458             velec            = _mm_and_pd(velec,cutoff_mask);
 459             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 460             velecsum         = _mm_add_pd(velecsum,velec);
 461
 462             fscal            = felec;
 463
 464             fscal            = _mm_and_pd(fscal,cutoff_mask);
 465
 466             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 467
 468             /* Update vectorial force */
 469             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 470             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 471             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 472
 473             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 474             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 475             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 476
 477             }
 478
 479             /**************************
 480              * CALCULATE INTERACTIONS *
 481              **************************/
 482
 483             if (gmx_mm_any_lt(rsq20,rcutoff2))
 484             {
 485
 486             /* Compute parameters for interactions between i and j atoms */
 487             qq20             = _mm_mul_pd(iq2,jq0);
 488
 489             /* REACTION-FIELD ELECTROSTATICS */
 490             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 491             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 492
 493             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 494
 495             /* Update potential sum for this i atom from the interaction with this j atom. */
 496             velec            = _mm_and_pd(velec,cutoff_mask);
 497             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 498             velecsum         = _mm_add_pd(velecsum,velec);
 499
 500             fscal            = felec;
 501
 502             fscal            = _mm_and_pd(fscal,cutoff_mask);
 503
 504             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 505
 506             /* Update vectorial force */
 507             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 508             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 509             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 510
 511             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 512             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 513             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 514
 515             }
 516
 517             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 518
 519             /* Inner loop uses 138 flops */
 520         }
 521
 522         /* End of innermost loop */
 523
 524         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 525                                               f+i_coord_offset,fshift+i_shift_offset);
 526
 527         ggid                        = gid[iidx];
 528         /* Update potential energies */
 529         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 530         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 531
 532         /* Increment number of inner iterations */
 533         inneriter                  += j_index_end - j_index_start;
 534
 535         /* Outer loop uses 20 flops */
 536     }
 537
 538     /* Increment number of outer iterations */
 539     outeriter        += nri;
 540
 541     /* Update outer/inner flops */
 542
 543     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*138);
 544 }
 545 /*
 546  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_128_fma_double
 547  * Electrostatics interaction: ReactionField
 548  * VdW interaction:            LennardJones
 549  * Geometry:                   Water3-Particle
 550  * Calculate force/pot:        Force
 551  */
 552 void
 553 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_128_fma_double
 554                     (t_nblist                    * gmx_restrict       nlist,
 555                      rvec                        * gmx_restrict          xx,
 556                      rvec                        * gmx_restrict          ff,
 557                      t_forcerec                  * gmx_restrict          fr,
 558                      t_mdatoms                   * gmx_restrict     mdatoms,
 559                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 560                      t_nrnb                      * gmx_restrict        nrnb)
 561 {
 562     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 563      * just 0 for non-waters.
 564      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 565      * jnr indices corresponding to data put in the four positions in the SIMD register.
 566      */
 567     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 568     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 569     int              jnrA,jnrB;
 570     int              j_coord_offsetA,j_coord_offsetB;
 571     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 572     real             rcutoff_scalar;
 573     real             *shiftvec,*fshift,*x,*f;
 574     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 575     int              vdwioffset0;
 576     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 577     int              vdwioffset1;
 578     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 579     int              vdwioffset2;
 580     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 581     int              vdwjidx0A,vdwjidx0B;
 582     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 583     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 584     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 585     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 586     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 587     real             *charge;
 588     int              nvdwtype;
 589     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 590     int              *vdwtype;
 591     real             *vdwparam;
 592     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 593     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 594     __m128d          dummy_mask,cutoff_mask;
 595     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 596     __m128d          one     = _mm_set1_pd(1.0);
 597     __m128d          two     = _mm_set1_pd(2.0);
 598     x                = xx[0];
 599     f                = ff[0];
 600
 601     nri              = nlist->nri;
 602     iinr             = nlist->iinr;
 603     jindex           = nlist->jindex;
 604     jjnr             = nlist->jjnr;
 605     shiftidx         = nlist->shift;
 606     gid              = nlist->gid;
 607     shiftvec         = fr->shift_vec[0];
 608     fshift           = fr->fshift[0];
 609     facel            = _mm_set1_pd(fr->epsfac);
 610     charge           = mdatoms->chargeA;
 611     krf              = _mm_set1_pd(fr->ic->k_rf);
 612     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 613     crf              = _mm_set1_pd(fr->ic->c_rf);
 614     nvdwtype         = fr->ntype;
 615     vdwparam         = fr->nbfp;
 616     vdwtype          = mdatoms->typeA;
 617
 618     /* Setup water-specific parameters */
 619     inr              = nlist->iinr[0];
 620     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 621     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 622     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 623     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 624
 625     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 626     rcutoff_scalar   = fr->rcoulomb;
 627     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 628     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 629
 630     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 631     rvdw             = _mm_set1_pd(fr->rvdw);
 632
 633     /* Avoid stupid compiler warnings */
 634     jnrA = jnrB = 0;
 635     j_coord_offsetA = 0;
 636     j_coord_offsetB = 0;
 637
 638     outeriter        = 0;
 639     inneriter        = 0;
 640
 641     /* Start outer loop over neighborlists */
 642     for(iidx=0; iidx<nri; iidx++)
 643     {
 644         /* Load shift vector for this list */
 645         i_shift_offset   = DIM*shiftidx[iidx];
 646
 647         /* Load limits for loop over neighbors */
 648         j_index_start    = jindex[iidx];
 649         j_index_end      = jindex[iidx+1];
 650
 651         /* Get outer coordinate index */
 652         inr              = iinr[iidx];
 653         i_coord_offset   = DIM*inr;
 654
 655         /* Load i particle coords and add shift vector */
 656         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 657                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 658
 659         fix0             = _mm_setzero_pd();
 660         fiy0             = _mm_setzero_pd();
 661         fiz0             = _mm_setzero_pd();
 662         fix1             = _mm_setzero_pd();
 663         fiy1             = _mm_setzero_pd();
 664         fiz1             = _mm_setzero_pd();
 665         fix2             = _mm_setzero_pd();
 666         fiy2             = _mm_setzero_pd();
 667         fiz2             = _mm_setzero_pd();
 668
 669         /* Start inner kernel loop */
 670         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 671         {
 672
 673             /* Get j neighbor index, and coordinate index */
 674             jnrA             = jjnr[jidx];
 675             jnrB             = jjnr[jidx+1];
 676             j_coord_offsetA  = DIM*jnrA;
 677             j_coord_offsetB  = DIM*jnrB;
 678
 679             /* load j atom coordinates */
 680             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 681                                               &jx0,&jy0,&jz0);
 682
 683             /* Calculate displacement vector */
 684             dx00             = _mm_sub_pd(ix0,jx0);
 685             dy00             = _mm_sub_pd(iy0,jy0);
 686             dz00             = _mm_sub_pd(iz0,jz0);
 687             dx10             = _mm_sub_pd(ix1,jx0);
 688             dy10             = _mm_sub_pd(iy1,jy0);
 689             dz10             = _mm_sub_pd(iz1,jz0);
 690             dx20             = _mm_sub_pd(ix2,jx0);
 691             dy20             = _mm_sub_pd(iy2,jy0);
 692             dz20             = _mm_sub_pd(iz2,jz0);
 693
 694             /* Calculate squared distance and things based on it */
 695             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 696             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 697             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 698
 699             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 700             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 701             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 702
 703             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 704             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 705             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 706
 707             /* Load parameters for j particles */
 708             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 709             vdwjidx0A        = 2*vdwtype[jnrA+0];
 710             vdwjidx0B        = 2*vdwtype[jnrB+0];
 711
 712             fjx0             = _mm_setzero_pd();
 713             fjy0             = _mm_setzero_pd();
 714             fjz0             = _mm_setzero_pd();
 715
 716             /**************************
 717              * CALCULATE INTERACTIONS *
 718              **************************/
 719
 720             if (gmx_mm_any_lt(rsq00,rcutoff2))
 721             {
 722
 723             /* Compute parameters for interactions between i and j atoms */
 724             qq00             = _mm_mul_pd(iq0,jq0);
 725             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 726                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 727
 728             /* REACTION-FIELD ELECTROSTATICS */
 729             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 730
 731             /* LENNARD-JONES DISPERSION/REPULSION */
 732
 733             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 734             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 735
 736             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 737
 738             fscal            = _mm_add_pd(felec,fvdw);
 739
 740             fscal            = _mm_and_pd(fscal,cutoff_mask);
 741
 742             /* Update vectorial force */
 743             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 744             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 745             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 746
 747             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 748             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 749             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 750
 751             }
 752
 753             /**************************
 754              * CALCULATE INTERACTIONS *
 755              **************************/
 756
 757             if (gmx_mm_any_lt(rsq10,rcutoff2))
 758             {
 759
 760             /* Compute parameters for interactions between i and j atoms */
 761             qq10             = _mm_mul_pd(iq1,jq0);
 762
 763             /* REACTION-FIELD ELECTROSTATICS */
 764             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 765
 766             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 767
 768             fscal            = felec;
 769
 770             fscal            = _mm_and_pd(fscal,cutoff_mask);
 771
 772             /* Update vectorial force */
 773             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 774             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 775             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 776
 777             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 778             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 779             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 780
 781             }
 782
 783             /**************************
 784              * CALCULATE INTERACTIONS *
 785              **************************/
 786
 787             if (gmx_mm_any_lt(rsq20,rcutoff2))
 788             {
 789
 790             /* Compute parameters for interactions between i and j atoms */
 791             qq20             = _mm_mul_pd(iq2,jq0);
 792
 793             /* REACTION-FIELD ELECTROSTATICS */
 794             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 795
 796             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 797
 798             fscal            = felec;
 799
 800             fscal            = _mm_and_pd(fscal,cutoff_mask);
 801
 802             /* Update vectorial force */
 803             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 804             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 805             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 806
 807             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 808             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 809             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 810
 811             }
 812
 813             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 814
 815             /* Inner loop uses 109 flops */
 816         }
 817
 818         if(jidx<j_index_end)
 819         {
 820
 821             jnrA             = jjnr[jidx];
 822             j_coord_offsetA  = DIM*jnrA;
 823
 824             /* load j atom coordinates */
 825             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 826                                               &jx0,&jy0,&jz0);
 827
 828             /* Calculate displacement vector */
 829             dx00             = _mm_sub_pd(ix0,jx0);
 830             dy00             = _mm_sub_pd(iy0,jy0);
 831             dz00             = _mm_sub_pd(iz0,jz0);
 832             dx10             = _mm_sub_pd(ix1,jx0);
 833             dy10             = _mm_sub_pd(iy1,jy0);
 834             dz10             = _mm_sub_pd(iz1,jz0);
 835             dx20             = _mm_sub_pd(ix2,jx0);
 836             dy20             = _mm_sub_pd(iy2,jy0);
 837             dz20             = _mm_sub_pd(iz2,jz0);
 838
 839             /* Calculate squared distance and things based on it */
 840             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 841             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 842             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 843
 844             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 845             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 846             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 847
 848             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 849             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 850             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 851
 852             /* Load parameters for j particles */
 853             jq0              = _mm_load_sd(charge+jnrA+0);
 854             vdwjidx0A        = 2*vdwtype[jnrA+0];
 855
 856             fjx0             = _mm_setzero_pd();
 857             fjy0             = _mm_setzero_pd();
 858             fjz0             = _mm_setzero_pd();
 859
 860             /**************************
 861              * CALCULATE INTERACTIONS *
 862              **************************/
 863
 864             if (gmx_mm_any_lt(rsq00,rcutoff2))
 865             {
 866
 867             /* Compute parameters for interactions between i and j atoms */
 868             qq00             = _mm_mul_pd(iq0,jq0);
 869             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 870
 871             /* REACTION-FIELD ELECTROSTATICS */
 872             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 873
 874             /* LENNARD-JONES DISPERSION/REPULSION */
 875
 876             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 877             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 878
 879             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 880
 881             fscal            = _mm_add_pd(felec,fvdw);
 882
 883             fscal            = _mm_and_pd(fscal,cutoff_mask);
 884
 885             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 886
 887             /* Update vectorial force */
 888             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 889             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 890             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 891
 892             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 893             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 894             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 895
 896             }
 897
 898             /**************************
 899              * CALCULATE INTERACTIONS *
 900              **************************/
 901
 902             if (gmx_mm_any_lt(rsq10,rcutoff2))
 903             {
 904
 905             /* Compute parameters for interactions between i and j atoms */
 906             qq10             = _mm_mul_pd(iq1,jq0);
 907
 908             /* REACTION-FIELD ELECTROSTATICS */
 909             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 910
 911             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 912
 913             fscal            = felec;
 914
 915             fscal            = _mm_and_pd(fscal,cutoff_mask);
 916
 917             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 918
 919             /* Update vectorial force */
 920             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 921             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 922             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 923
 924             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 925             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 926             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 927
 928             }
 929
 930             /**************************
 931              * CALCULATE INTERACTIONS *
 932              **************************/
 933
 934             if (gmx_mm_any_lt(rsq20,rcutoff2))
 935             {
 936
 937             /* Compute parameters for interactions between i and j atoms */
 938             qq20             = _mm_mul_pd(iq2,jq0);
 939
 940             /* REACTION-FIELD ELECTROSTATICS */
 941             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 942
 943             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 944
 945             fscal            = felec;
 946
 947             fscal            = _mm_and_pd(fscal,cutoff_mask);
 948
 949             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 950
 951             /* Update vectorial force */
 952             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 953             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 954             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 955
 956             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 957             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 958             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 959
 960             }
 961
 962             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 963
 964             /* Inner loop uses 109 flops */
 965         }
 966
 967         /* End of innermost loop */
 968
 969         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 970                                               f+i_coord_offset,fshift+i_shift_offset);
 971
 972         /* Increment number of inner iterations */
 973         inneriter                  += j_index_end - j_index_start;
 974
 975         /* Outer loop uses 18 flops */
 976     }
 977
 978     /* Increment number of outer iterations */
 979     outeriter        += nri;
 980
 981     /* Update outer/inner flops */
 982
 983     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);
 984 }