src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecCoul_VdwLJ_GeomW3P1_avx_128_fma_single.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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_single 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_single.h"
  48 #include "kernelutil_x86_avx_128_fma_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3P1_VF_avx_128_fma_single
  52  * Electrostatics interaction: Coulomb
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_VF_avx_128_fma_single
  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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  90     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  93     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  94     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  95     real             *charge;
  96     int              nvdwtype;
  97     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  98     int              *vdwtype;
  99     real             *vdwparam;
 100     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 101     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 102     __m128           dummy_mask,cutoff_mask;
 103     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 104     __m128           one     = _mm_set1_ps(1.0);
 105     __m128           two     = _mm_set1_ps(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = _mm_set1_ps(fr->epsfac);
 118     charge           = mdatoms->chargeA;
 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_ps(facel,_mm_set1_ps(charge[inr+0]));
 126     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 127     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 128     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 129
 130     /* Avoid stupid compiler warnings */
 131     jnrA = jnrB = jnrC = jnrD = 0;
 132     j_coord_offsetA = 0;
 133     j_coord_offsetB = 0;
 134     j_coord_offsetC = 0;
 135     j_coord_offsetD = 0;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     for(iidx=0;iidx<4*DIM;iidx++)
 141     {
 142         scratch[iidx] = 0.0;
 143     }
 144
 145     /* Start outer loop over neighborlists */
 146     for(iidx=0; iidx<nri; iidx++)
 147     {
 148         /* Load shift vector for this list */
 149         i_shift_offset   = DIM*shiftidx[iidx];
 150
 151         /* Load limits for loop over neighbors */
 152         j_index_start    = jindex[iidx];
 153         j_index_end      = jindex[iidx+1];
 154
 155         /* Get outer coordinate index */
 156         inr              = iinr[iidx];
 157         i_coord_offset   = DIM*inr;
 158
 159         /* Load i particle coords and add shift vector */
 160         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 161                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 162
 163         fix0             = _mm_setzero_ps();
 164         fiy0             = _mm_setzero_ps();
 165         fiz0             = _mm_setzero_ps();
 166         fix1             = _mm_setzero_ps();
 167         fiy1             = _mm_setzero_ps();
 168         fiz1             = _mm_setzero_ps();
 169         fix2             = _mm_setzero_ps();
 170         fiy2             = _mm_setzero_ps();
 171         fiz2             = _mm_setzero_ps();
 172
 173         /* Reset potential sums */
 174         velecsum         = _mm_setzero_ps();
 175         vvdwsum          = _mm_setzero_ps();
 176
 177         /* Start inner kernel loop */
 178         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 179         {
 180
 181             /* Get j neighbor index, and coordinate index */
 182             jnrA             = jjnr[jidx];
 183             jnrB             = jjnr[jidx+1];
 184             jnrC             = jjnr[jidx+2];
 185             jnrD             = jjnr[jidx+3];
 186             j_coord_offsetA  = DIM*jnrA;
 187             j_coord_offsetB  = DIM*jnrB;
 188             j_coord_offsetC  = DIM*jnrC;
 189             j_coord_offsetD  = DIM*jnrD;
 190
 191             /* load j atom coordinates */
 192             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 193                                               x+j_coord_offsetC,x+j_coord_offsetD,
 194                                               &jx0,&jy0,&jz0);
 195
 196             /* Calculate displacement vector */
 197             dx00             = _mm_sub_ps(ix0,jx0);
 198             dy00             = _mm_sub_ps(iy0,jy0);
 199             dz00             = _mm_sub_ps(iz0,jz0);
 200             dx10             = _mm_sub_ps(ix1,jx0);
 201             dy10             = _mm_sub_ps(iy1,jy0);
 202             dz10             = _mm_sub_ps(iz1,jz0);
 203             dx20             = _mm_sub_ps(ix2,jx0);
 204             dy20             = _mm_sub_ps(iy2,jy0);
 205             dz20             = _mm_sub_ps(iz2,jz0);
 206
 207             /* Calculate squared distance and things based on it */
 208             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 209             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 210             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 211
 212             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 213             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 214             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 215
 216             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 217             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 218             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 219
 220             /* Load parameters for j particles */
 221             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 222                                                               charge+jnrC+0,charge+jnrD+0);
 223             vdwjidx0A        = 2*vdwtype[jnrA+0];
 224             vdwjidx0B        = 2*vdwtype[jnrB+0];
 225             vdwjidx0C        = 2*vdwtype[jnrC+0];
 226             vdwjidx0D        = 2*vdwtype[jnrD+0];
 227
 228             fjx0             = _mm_setzero_ps();
 229             fjy0             = _mm_setzero_ps();
 230             fjz0             = _mm_setzero_ps();
 231
 232             /**************************
 233              * CALCULATE INTERACTIONS *
 234              **************************/
 235
 236             /* Compute parameters for interactions between i and j atoms */
 237             qq00             = _mm_mul_ps(iq0,jq0);
 238             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 239                                          vdwparam+vdwioffset0+vdwjidx0B,
 240                                          vdwparam+vdwioffset0+vdwjidx0C,
 241                                          vdwparam+vdwioffset0+vdwjidx0D,
 242                                          &c6_00,&c12_00);
 243
 244             /* COULOMB ELECTROSTATICS */
 245             velec            = _mm_mul_ps(qq00,rinv00);
 246             felec            = _mm_mul_ps(velec,rinvsq00);
 247
 248             /* LENNARD-JONES DISPERSION/REPULSION */
 249
 250             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 251             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 252             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 253             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 254             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 255
 256             /* Update potential sum for this i atom from the interaction with this j atom. */
 257             velecsum         = _mm_add_ps(velecsum,velec);
 258             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 259
 260             fscal            = _mm_add_ps(felec,fvdw);
 261
 262              /* Update vectorial force */
 263             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 264             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 265             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 266
 267             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 268             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 269             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 270
 271             /**************************
 272              * CALCULATE INTERACTIONS *
 273              **************************/
 274
 275             /* Compute parameters for interactions between i and j atoms */
 276             qq10             = _mm_mul_ps(iq1,jq0);
 277
 278             /* COULOMB ELECTROSTATICS */
 279             velec            = _mm_mul_ps(qq10,rinv10);
 280             felec            = _mm_mul_ps(velec,rinvsq10);
 281
 282             /* Update potential sum for this i atom from the interaction with this j atom. */
 283             velecsum         = _mm_add_ps(velecsum,velec);
 284
 285             fscal            = felec;
 286
 287              /* Update vectorial force */
 288             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 289             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 290             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 291
 292             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 293             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 294             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 295
 296             /**************************
 297              * CALCULATE INTERACTIONS *
 298              **************************/
 299
 300             /* Compute parameters for interactions between i and j atoms */
 301             qq20             = _mm_mul_ps(iq2,jq0);
 302
 303             /* COULOMB ELECTROSTATICS */
 304             velec            = _mm_mul_ps(qq20,rinv20);
 305             felec            = _mm_mul_ps(velec,rinvsq20);
 306
 307             /* Update potential sum for this i atom from the interaction with this j atom. */
 308             velecsum         = _mm_add_ps(velecsum,velec);
 309
 310             fscal            = felec;
 311
 312              /* Update vectorial force */
 313             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 314             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 315             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 316
 317             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 318             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 319             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 320
 321             fjptrA             = f+j_coord_offsetA;
 322             fjptrB             = f+j_coord_offsetB;
 323             fjptrC             = f+j_coord_offsetC;
 324             fjptrD             = f+j_coord_offsetD;
 325
 326             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 327
 328             /* Inner loop uses 105 flops */
 329         }
 330
 331         if(jidx<j_index_end)
 332         {
 333
 334             /* Get j neighbor index, and coordinate index */
 335             jnrlistA         = jjnr[jidx];
 336             jnrlistB         = jjnr[jidx+1];
 337             jnrlistC         = jjnr[jidx+2];
 338             jnrlistD         = jjnr[jidx+3];
 339             /* Sign of each element will be negative for non-real atoms.
 340              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 341              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 342              */
 343             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 344             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 345             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 346             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 347             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 348             j_coord_offsetA  = DIM*jnrA;
 349             j_coord_offsetB  = DIM*jnrB;
 350             j_coord_offsetC  = DIM*jnrC;
 351             j_coord_offsetD  = DIM*jnrD;
 352
 353             /* load j atom coordinates */
 354             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 355                                               x+j_coord_offsetC,x+j_coord_offsetD,
 356                                               &jx0,&jy0,&jz0);
 357
 358             /* Calculate displacement vector */
 359             dx00             = _mm_sub_ps(ix0,jx0);
 360             dy00             = _mm_sub_ps(iy0,jy0);
 361             dz00             = _mm_sub_ps(iz0,jz0);
 362             dx10             = _mm_sub_ps(ix1,jx0);
 363             dy10             = _mm_sub_ps(iy1,jy0);
 364             dz10             = _mm_sub_ps(iz1,jz0);
 365             dx20             = _mm_sub_ps(ix2,jx0);
 366             dy20             = _mm_sub_ps(iy2,jy0);
 367             dz20             = _mm_sub_ps(iz2,jz0);
 368
 369             /* Calculate squared distance and things based on it */
 370             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 371             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 372             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 373
 374             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 375             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 376             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 377
 378             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 379             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 380             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 381
 382             /* Load parameters for j particles */
 383             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 384                                                               charge+jnrC+0,charge+jnrD+0);
 385             vdwjidx0A        = 2*vdwtype[jnrA+0];
 386             vdwjidx0B        = 2*vdwtype[jnrB+0];
 387             vdwjidx0C        = 2*vdwtype[jnrC+0];
 388             vdwjidx0D        = 2*vdwtype[jnrD+0];
 389
 390             fjx0             = _mm_setzero_ps();
 391             fjy0             = _mm_setzero_ps();
 392             fjz0             = _mm_setzero_ps();
 393
 394             /**************************
 395              * CALCULATE INTERACTIONS *
 396              **************************/
 397
 398             /* Compute parameters for interactions between i and j atoms */
 399             qq00             = _mm_mul_ps(iq0,jq0);
 400             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 401                                          vdwparam+vdwioffset0+vdwjidx0B,
 402                                          vdwparam+vdwioffset0+vdwjidx0C,
 403                                          vdwparam+vdwioffset0+vdwjidx0D,
 404                                          &c6_00,&c12_00);
 405
 406             /* COULOMB ELECTROSTATICS */
 407             velec            = _mm_mul_ps(qq00,rinv00);
 408             felec            = _mm_mul_ps(velec,rinvsq00);
 409
 410             /* LENNARD-JONES DISPERSION/REPULSION */
 411
 412             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 413             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 414             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 415             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 416             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 417
 418             /* Update potential sum for this i atom from the interaction with this j atom. */
 419             velec            = _mm_andnot_ps(dummy_mask,velec);
 420             velecsum         = _mm_add_ps(velecsum,velec);
 421             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 422             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 423
 424             fscal            = _mm_add_ps(felec,fvdw);
 425
 426             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 427
 428              /* Update vectorial force */
 429             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 430             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 431             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 432
 433             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 434             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 435             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 436
 437             /**************************
 438              * CALCULATE INTERACTIONS *
 439              **************************/
 440
 441             /* Compute parameters for interactions between i and j atoms */
 442             qq10             = _mm_mul_ps(iq1,jq0);
 443
 444             /* COULOMB ELECTROSTATICS */
 445             velec            = _mm_mul_ps(qq10,rinv10);
 446             felec            = _mm_mul_ps(velec,rinvsq10);
 447
 448             /* Update potential sum for this i atom from the interaction with this j atom. */
 449             velec            = _mm_andnot_ps(dummy_mask,velec);
 450             velecsum         = _mm_add_ps(velecsum,velec);
 451
 452             fscal            = felec;
 453
 454             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 455
 456              /* Update vectorial force */
 457             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 458             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 459             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 460
 461             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 462             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 463             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 464
 465             /**************************
 466              * CALCULATE INTERACTIONS *
 467              **************************/
 468
 469             /* Compute parameters for interactions between i and j atoms */
 470             qq20             = _mm_mul_ps(iq2,jq0);
 471
 472             /* COULOMB ELECTROSTATICS */
 473             velec            = _mm_mul_ps(qq20,rinv20);
 474             felec            = _mm_mul_ps(velec,rinvsq20);
 475
 476             /* Update potential sum for this i atom from the interaction with this j atom. */
 477             velec            = _mm_andnot_ps(dummy_mask,velec);
 478             velecsum         = _mm_add_ps(velecsum,velec);
 479
 480             fscal            = felec;
 481
 482             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 483
 484              /* Update vectorial force */
 485             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 486             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 487             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 488
 489             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 490             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 491             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 492
 493             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 494             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 495             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 496             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 497
 498             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 499
 500             /* Inner loop uses 105 flops */
 501         }
 502
 503         /* End of innermost loop */
 504
 505         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 506                                               f+i_coord_offset,fshift+i_shift_offset);
 507
 508         ggid                        = gid[iidx];
 509         /* Update potential energies */
 510         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 511         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 512
 513         /* Increment number of inner iterations */
 514         inneriter                  += j_index_end - j_index_start;
 515
 516         /* Outer loop uses 20 flops */
 517     }
 518
 519     /* Increment number of outer iterations */
 520     outeriter        += nri;
 521
 522     /* Update outer/inner flops */
 523
 524     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*105);
 525 }
 526 /*
 527  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_avx_128_fma_single
 528  * Electrostatics interaction: Coulomb
 529  * VdW interaction:            LennardJones
 530  * Geometry:                   Water3-Particle
 531  * Calculate force/pot:        Force
 532  */
 533 void
 534 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_avx_128_fma_single
 535                     (t_nblist                    * gmx_restrict       nlist,
 536                      rvec                        * gmx_restrict          xx,
 537                      rvec                        * gmx_restrict          ff,
 538                      t_forcerec                  * gmx_restrict          fr,
 539                      t_mdatoms                   * gmx_restrict     mdatoms,
 540                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 541                      t_nrnb                      * gmx_restrict        nrnb)
 542 {
 543     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 544      * just 0 for non-waters.
 545      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 546      * jnr indices corresponding to data put in the four positions in the SIMD register.
 547      */
 548     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 549     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 550     int              jnrA,jnrB,jnrC,jnrD;
 551     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 552     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 553     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 554     real             rcutoff_scalar;
 555     real             *shiftvec,*fshift,*x,*f;
 556     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 557     real             scratch[4*DIM];
 558     __m128           fscal,rcutoff,rcutoff2,jidxall;
 559     int              vdwioffset0;
 560     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 561     int              vdwioffset1;
 562     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 563     int              vdwioffset2;
 564     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 565     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 566     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 567     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 568     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 569     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 570     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 571     real             *charge;
 572     int              nvdwtype;
 573     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 574     int              *vdwtype;
 575     real             *vdwparam;
 576     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 577     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 578     __m128           dummy_mask,cutoff_mask;
 579     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 580     __m128           one     = _mm_set1_ps(1.0);
 581     __m128           two     = _mm_set1_ps(2.0);
 582     x                = xx[0];
 583     f                = ff[0];
 584
 585     nri              = nlist->nri;
 586     iinr             = nlist->iinr;
 587     jindex           = nlist->jindex;
 588     jjnr             = nlist->jjnr;
 589     shiftidx         = nlist->shift;
 590     gid              = nlist->gid;
 591     shiftvec         = fr->shift_vec[0];
 592     fshift           = fr->fshift[0];
 593     facel            = _mm_set1_ps(fr->epsfac);
 594     charge           = mdatoms->chargeA;
 595     nvdwtype         = fr->ntype;
 596     vdwparam         = fr->nbfp;
 597     vdwtype          = mdatoms->typeA;
 598
 599     /* Setup water-specific parameters */
 600     inr              = nlist->iinr[0];
 601     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 602     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 603     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 604     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 605
 606     /* Avoid stupid compiler warnings */
 607     jnrA = jnrB = jnrC = jnrD = 0;
 608     j_coord_offsetA = 0;
 609     j_coord_offsetB = 0;
 610     j_coord_offsetC = 0;
 611     j_coord_offsetD = 0;
 612
 613     outeriter        = 0;
 614     inneriter        = 0;
 615
 616     for(iidx=0;iidx<4*DIM;iidx++)
 617     {
 618         scratch[iidx] = 0.0;
 619     }
 620
 621     /* Start outer loop over neighborlists */
 622     for(iidx=0; iidx<nri; iidx++)
 623     {
 624         /* Load shift vector for this list */
 625         i_shift_offset   = DIM*shiftidx[iidx];
 626
 627         /* Load limits for loop over neighbors */
 628         j_index_start    = jindex[iidx];
 629         j_index_end      = jindex[iidx+1];
 630
 631         /* Get outer coordinate index */
 632         inr              = iinr[iidx];
 633         i_coord_offset   = DIM*inr;
 634
 635         /* Load i particle coords and add shift vector */
 636         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 637                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 638
 639         fix0             = _mm_setzero_ps();
 640         fiy0             = _mm_setzero_ps();
 641         fiz0             = _mm_setzero_ps();
 642         fix1             = _mm_setzero_ps();
 643         fiy1             = _mm_setzero_ps();
 644         fiz1             = _mm_setzero_ps();
 645         fix2             = _mm_setzero_ps();
 646         fiy2             = _mm_setzero_ps();
 647         fiz2             = _mm_setzero_ps();
 648
 649         /* Start inner kernel loop */
 650         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 651         {
 652
 653             /* Get j neighbor index, and coordinate index */
 654             jnrA             = jjnr[jidx];
 655             jnrB             = jjnr[jidx+1];
 656             jnrC             = jjnr[jidx+2];
 657             jnrD             = jjnr[jidx+3];
 658             j_coord_offsetA  = DIM*jnrA;
 659             j_coord_offsetB  = DIM*jnrB;
 660             j_coord_offsetC  = DIM*jnrC;
 661             j_coord_offsetD  = DIM*jnrD;
 662
 663             /* load j atom coordinates */
 664             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 665                                               x+j_coord_offsetC,x+j_coord_offsetD,
 666                                               &jx0,&jy0,&jz0);
 667
 668             /* Calculate displacement vector */
 669             dx00             = _mm_sub_ps(ix0,jx0);
 670             dy00             = _mm_sub_ps(iy0,jy0);
 671             dz00             = _mm_sub_ps(iz0,jz0);
 672             dx10             = _mm_sub_ps(ix1,jx0);
 673             dy10             = _mm_sub_ps(iy1,jy0);
 674             dz10             = _mm_sub_ps(iz1,jz0);
 675             dx20             = _mm_sub_ps(ix2,jx0);
 676             dy20             = _mm_sub_ps(iy2,jy0);
 677             dz20             = _mm_sub_ps(iz2,jz0);
 678
 679             /* Calculate squared distance and things based on it */
 680             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 681             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 682             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 683
 684             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 685             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 686             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 687
 688             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 689             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 690             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 691
 692             /* Load parameters for j particles */
 693             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 694                                                               charge+jnrC+0,charge+jnrD+0);
 695             vdwjidx0A        = 2*vdwtype[jnrA+0];
 696             vdwjidx0B        = 2*vdwtype[jnrB+0];
 697             vdwjidx0C        = 2*vdwtype[jnrC+0];
 698             vdwjidx0D        = 2*vdwtype[jnrD+0];
 699
 700             fjx0             = _mm_setzero_ps();
 701             fjy0             = _mm_setzero_ps();
 702             fjz0             = _mm_setzero_ps();
 703
 704             /**************************
 705              * CALCULATE INTERACTIONS *
 706              **************************/
 707
 708             /* Compute parameters for interactions between i and j atoms */
 709             qq00             = _mm_mul_ps(iq0,jq0);
 710             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 711                                          vdwparam+vdwioffset0+vdwjidx0B,
 712                                          vdwparam+vdwioffset0+vdwjidx0C,
 713                                          vdwparam+vdwioffset0+vdwjidx0D,
 714                                          &c6_00,&c12_00);
 715
 716             /* COULOMB ELECTROSTATICS */
 717             velec            = _mm_mul_ps(qq00,rinv00);
 718             felec            = _mm_mul_ps(velec,rinvsq00);
 719
 720             /* LENNARD-JONES DISPERSION/REPULSION */
 721
 722             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 723             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 724
 725             fscal            = _mm_add_ps(felec,fvdw);
 726
 727              /* Update vectorial force */
 728             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 729             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 730             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 731
 732             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 733             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 734             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 735
 736             /**************************
 737              * CALCULATE INTERACTIONS *
 738              **************************/
 739
 740             /* Compute parameters for interactions between i and j atoms */
 741             qq10             = _mm_mul_ps(iq1,jq0);
 742
 743             /* COULOMB ELECTROSTATICS */
 744             velec            = _mm_mul_ps(qq10,rinv10);
 745             felec            = _mm_mul_ps(velec,rinvsq10);
 746
 747             fscal            = felec;
 748
 749              /* Update vectorial force */
 750             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 751             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 752             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 753
 754             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 755             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 756             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 757
 758             /**************************
 759              * CALCULATE INTERACTIONS *
 760              **************************/
 761
 762             /* Compute parameters for interactions between i and j atoms */
 763             qq20             = _mm_mul_ps(iq2,jq0);
 764
 765             /* COULOMB ELECTROSTATICS */
 766             velec            = _mm_mul_ps(qq20,rinv20);
 767             felec            = _mm_mul_ps(velec,rinvsq20);
 768
 769             fscal            = felec;
 770
 771              /* Update vectorial force */
 772             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 773             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 774             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 775
 776             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 777             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 778             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 779
 780             fjptrA             = f+j_coord_offsetA;
 781             fjptrB             = f+j_coord_offsetB;
 782             fjptrC             = f+j_coord_offsetC;
 783             fjptrD             = f+j_coord_offsetD;
 784
 785             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 786
 787             /* Inner loop uses 97 flops */
 788         }
 789
 790         if(jidx<j_index_end)
 791         {
 792
 793             /* Get j neighbor index, and coordinate index */
 794             jnrlistA         = jjnr[jidx];
 795             jnrlistB         = jjnr[jidx+1];
 796             jnrlistC         = jjnr[jidx+2];
 797             jnrlistD         = jjnr[jidx+3];
 798             /* Sign of each element will be negative for non-real atoms.
 799              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 800              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 801              */
 802             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 803             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 804             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 805             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 806             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 807             j_coord_offsetA  = DIM*jnrA;
 808             j_coord_offsetB  = DIM*jnrB;
 809             j_coord_offsetC  = DIM*jnrC;
 810             j_coord_offsetD  = DIM*jnrD;
 811
 812             /* load j atom coordinates */
 813             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 814                                               x+j_coord_offsetC,x+j_coord_offsetD,
 815                                               &jx0,&jy0,&jz0);
 816
 817             /* Calculate displacement vector */
 818             dx00             = _mm_sub_ps(ix0,jx0);
 819             dy00             = _mm_sub_ps(iy0,jy0);
 820             dz00             = _mm_sub_ps(iz0,jz0);
 821             dx10             = _mm_sub_ps(ix1,jx0);
 822             dy10             = _mm_sub_ps(iy1,jy0);
 823             dz10             = _mm_sub_ps(iz1,jz0);
 824             dx20             = _mm_sub_ps(ix2,jx0);
 825             dy20             = _mm_sub_ps(iy2,jy0);
 826             dz20             = _mm_sub_ps(iz2,jz0);
 827
 828             /* Calculate squared distance and things based on it */
 829             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 830             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 831             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 832
 833             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 834             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 835             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 836
 837             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 838             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 839             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 840
 841             /* Load parameters for j particles */
 842             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 843                                                               charge+jnrC+0,charge+jnrD+0);
 844             vdwjidx0A        = 2*vdwtype[jnrA+0];
 845             vdwjidx0B        = 2*vdwtype[jnrB+0];
 846             vdwjidx0C        = 2*vdwtype[jnrC+0];
 847             vdwjidx0D        = 2*vdwtype[jnrD+0];
 848
 849             fjx0             = _mm_setzero_ps();
 850             fjy0             = _mm_setzero_ps();
 851             fjz0             = _mm_setzero_ps();
 852
 853             /**************************
 854              * CALCULATE INTERACTIONS *
 855              **************************/
 856
 857             /* Compute parameters for interactions between i and j atoms */
 858             qq00             = _mm_mul_ps(iq0,jq0);
 859             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 860                                          vdwparam+vdwioffset0+vdwjidx0B,
 861                                          vdwparam+vdwioffset0+vdwjidx0C,
 862                                          vdwparam+vdwioffset0+vdwjidx0D,
 863                                          &c6_00,&c12_00);
 864
 865             /* COULOMB ELECTROSTATICS */
 866             velec            = _mm_mul_ps(qq00,rinv00);
 867             felec            = _mm_mul_ps(velec,rinvsq00);
 868
 869             /* LENNARD-JONES DISPERSION/REPULSION */
 870
 871             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 872             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 873
 874             fscal            = _mm_add_ps(felec,fvdw);
 875
 876             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 877
 878              /* Update vectorial force */
 879             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 880             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 881             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 882
 883             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 884             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 885             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 886
 887             /**************************
 888              * CALCULATE INTERACTIONS *
 889              **************************/
 890
 891             /* Compute parameters for interactions between i and j atoms */
 892             qq10             = _mm_mul_ps(iq1,jq0);
 893
 894             /* COULOMB ELECTROSTATICS */
 895             velec            = _mm_mul_ps(qq10,rinv10);
 896             felec            = _mm_mul_ps(velec,rinvsq10);
 897
 898             fscal            = felec;
 899
 900             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 901
 902              /* Update vectorial force */
 903             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 904             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 905             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 906
 907             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 908             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 909             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 910
 911             /**************************
 912              * CALCULATE INTERACTIONS *
 913              **************************/
 914
 915             /* Compute parameters for interactions between i and j atoms */
 916             qq20             = _mm_mul_ps(iq2,jq0);
 917
 918             /* COULOMB ELECTROSTATICS */
 919             velec            = _mm_mul_ps(qq20,rinv20);
 920             felec            = _mm_mul_ps(velec,rinvsq20);
 921
 922             fscal            = felec;
 923
 924             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 925
 926              /* Update vectorial force */
 927             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 928             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 929             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 930
 931             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 932             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 933             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 934
 935             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 936             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 937             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 938             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 939
 940             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 941
 942             /* Inner loop uses 97 flops */
 943         }
 944
 945         /* End of innermost loop */
 946
 947         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 948                                               f+i_coord_offset,fshift+i_shift_offset);
 949
 950         /* Increment number of inner iterations */
 951         inneriter                  += j_index_end - j_index_start;
 952
 953         /* Outer loop uses 18 flops */
 954     }
 955
 956     /* Increment number of outer iterations */
 957     outeriter        += nri;
 958
 959     /* Update outer/inner flops */
 960
 961     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*97);
 962 }