src/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecNone_VdwLJSh_GeomP1P1_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_ElecNone_VdwLJSh_GeomP1P1_VF_avx_128_fma_double
  38  * Electrostatics interaction: None
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_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              vdwjidx0A,vdwjidx0B;
  69     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  70     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  71     int              nvdwtype;
  72     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  73     int              *vdwtype;
  74     real             *vdwparam;
  75     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  76     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  77     __m128d          dummy_mask,cutoff_mask;
  78     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  79     __m128d          one     = _mm_set1_pd(1.0);
  80     __m128d          two     = _mm_set1_pd(2.0);
  81     x                = xx[0];
  82     f                = ff[0];
  83
  84     nri              = nlist->nri;
  85     iinr             = nlist->iinr;
  86     jindex           = nlist->jindex;
  87     jjnr             = nlist->jjnr;
  88     shiftidx         = nlist->shift;
  89     gid              = nlist->gid;
  90     shiftvec         = fr->shift_vec[0];
  91     fshift           = fr->fshift[0];
  92     nvdwtype         = fr->ntype;
  93     vdwparam         = fr->nbfp;
  94     vdwtype          = mdatoms->typeA;
  95
  96     rcutoff_scalar   = fr->rvdw;
  97     rcutoff          = _mm_set1_pd(rcutoff_scalar);
  98     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
  99
 100     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 101     rvdw             = _mm_set1_pd(fr->rvdw);
 102
 103     /* Avoid stupid compiler warnings */
 104     jnrA = jnrB = 0;
 105     j_coord_offsetA = 0;
 106     j_coord_offsetB = 0;
 107
 108     outeriter        = 0;
 109     inneriter        = 0;
 110
 111     /* Start outer loop over neighborlists */
 112     for(iidx=0; iidx<nri; iidx++)
 113     {
 114         /* Load shift vector for this list */
 115         i_shift_offset   = DIM*shiftidx[iidx];
 116
 117         /* Load limits for loop over neighbors */
 118         j_index_start    = jindex[iidx];
 119         j_index_end      = jindex[iidx+1];
 120
 121         /* Get outer coordinate index */
 122         inr              = iinr[iidx];
 123         i_coord_offset   = DIM*inr;
 124
 125         /* Load i particle coords and add shift vector */
 126         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 127
 128         fix0             = _mm_setzero_pd();
 129         fiy0             = _mm_setzero_pd();
 130         fiz0             = _mm_setzero_pd();
 131
 132         /* Load parameters for i particles */
 133         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135         /* Reset potential sums */
 136         vvdwsum          = _mm_setzero_pd();
 137
 138         /* Start inner kernel loop */
 139         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 140         {
 141
 142             /* Get j neighbor index, and coordinate index */
 143             jnrA             = jjnr[jidx];
 144             jnrB             = jjnr[jidx+1];
 145             j_coord_offsetA  = DIM*jnrA;
 146             j_coord_offsetB  = DIM*jnrB;
 147
 148             /* load j atom coordinates */
 149             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 150                                               &jx0,&jy0,&jz0);
 151
 152             /* Calculate displacement vector */
 153             dx00             = _mm_sub_pd(ix0,jx0);
 154             dy00             = _mm_sub_pd(iy0,jy0);
 155             dz00             = _mm_sub_pd(iz0,jz0);
 156
 157             /* Calculate squared distance and things based on it */
 158             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 159
 160             rinvsq00         = gmx_mm_inv_pd(rsq00);
 161
 162             /* Load parameters for j particles */
 163             vdwjidx0A        = 2*vdwtype[jnrA+0];
 164             vdwjidx0B        = 2*vdwtype[jnrB+0];
 165
 166             /**************************
 167              * CALCULATE INTERACTIONS *
 168              **************************/
 169
 170             if (gmx_mm_any_lt(rsq00,rcutoff2))
 171             {
 172
 173             /* Compute parameters for interactions between i and j atoms */
 174             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 175                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 176
 177             /* LENNARD-JONES DISPERSION/REPULSION */
 178
 179             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 180             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 181             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 182             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 183                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 184             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 185
 186             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 187
 188             /* Update potential sum for this i atom from the interaction with this j atom. */
 189             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 190             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 191
 192             fscal            = fvdw;
 193
 194             fscal            = _mm_and_pd(fscal,cutoff_mask);
 195
 196             /* Update vectorial force */
 197             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 198             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 199             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 200
 201             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 202                                                    _mm_mul_pd(dx00,fscal),
 203                                                    _mm_mul_pd(dy00,fscal),
 204                                                    _mm_mul_pd(dz00,fscal));
 205
 206             }
 207
 208             /* Inner loop uses 44 flops */
 209         }
 210
 211         if(jidx<j_index_end)
 212         {
 213
 214             jnrA             = jjnr[jidx];
 215             j_coord_offsetA  = DIM*jnrA;
 216
 217             /* load j atom coordinates */
 218             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 219                                               &jx0,&jy0,&jz0);
 220
 221             /* Calculate displacement vector */
 222             dx00             = _mm_sub_pd(ix0,jx0);
 223             dy00             = _mm_sub_pd(iy0,jy0);
 224             dz00             = _mm_sub_pd(iz0,jz0);
 225
 226             /* Calculate squared distance and things based on it */
 227             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 228
 229             rinvsq00         = gmx_mm_inv_pd(rsq00);
 230
 231             /* Load parameters for j particles */
 232             vdwjidx0A        = 2*vdwtype[jnrA+0];
 233
 234             /**************************
 235              * CALCULATE INTERACTIONS *
 236              **************************/
 237
 238             if (gmx_mm_any_lt(rsq00,rcutoff2))
 239             {
 240
 241             /* Compute parameters for interactions between i and j atoms */
 242             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 243
 244             /* LENNARD-JONES DISPERSION/REPULSION */
 245
 246             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 247             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 248             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 249             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 250                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 251             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 252
 253             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 254
 255             /* Update potential sum for this i atom from the interaction with this j atom. */
 256             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 257             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 258             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 259
 260             fscal            = fvdw;
 261
 262             fscal            = _mm_and_pd(fscal,cutoff_mask);
 263
 264             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 265
 266             /* Update vectorial force */
 267             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 268             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 269             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 270
 271             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 272                                                    _mm_mul_pd(dx00,fscal),
 273                                                    _mm_mul_pd(dy00,fscal),
 274                                                    _mm_mul_pd(dz00,fscal));
 275
 276             }
 277
 278             /* Inner loop uses 44 flops */
 279         }
 280
 281         /* End of innermost loop */
 282
 283         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 284                                               f+i_coord_offset,fshift+i_shift_offset);
 285
 286         ggid                        = gid[iidx];
 287         /* Update potential energies */
 288         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 289
 290         /* Increment number of inner iterations */
 291         inneriter                  += j_index_end - j_index_start;
 292
 293         /* Outer loop uses 7 flops */
 294     }
 295
 296     /* Increment number of outer iterations */
 297     outeriter        += nri;
 298
 299     /* Update outer/inner flops */
 300
 301     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*44);
 302 }
 303 /*
 304  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_avx_128_fma_double
 305  * Electrostatics interaction: None
 306  * VdW interaction:            LennardJones
 307  * Geometry:                   Particle-Particle
 308  * Calculate force/pot:        Force
 309  */
 310 void
 311 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_avx_128_fma_double
 312                     (t_nblist * gmx_restrict                nlist,
 313                      rvec * gmx_restrict                    xx,
 314                      rvec * gmx_restrict                    ff,
 315                      t_forcerec * gmx_restrict              fr,
 316                      t_mdatoms * gmx_restrict               mdatoms,
 317                      nb_kernel_data_t * gmx_restrict        kernel_data,
 318                      t_nrnb * gmx_restrict                  nrnb)
 319 {
 320     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 321      * just 0 for non-waters.
 322      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 323      * jnr indices corresponding to data put in the four positions in the SIMD register.
 324      */
 325     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 326     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 327     int              jnrA,jnrB;
 328     int              j_coord_offsetA,j_coord_offsetB;
 329     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 330     real             rcutoff_scalar;
 331     real             *shiftvec,*fshift,*x,*f;
 332     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 333     int              vdwioffset0;
 334     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 335     int              vdwjidx0A,vdwjidx0B;
 336     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 337     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 338     int              nvdwtype;
 339     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 340     int              *vdwtype;
 341     real             *vdwparam;
 342     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 343     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 344     __m128d          dummy_mask,cutoff_mask;
 345     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 346     __m128d          one     = _mm_set1_pd(1.0);
 347     __m128d          two     = _mm_set1_pd(2.0);
 348     x                = xx[0];
 349     f                = ff[0];
 350
 351     nri              = nlist->nri;
 352     iinr             = nlist->iinr;
 353     jindex           = nlist->jindex;
 354     jjnr             = nlist->jjnr;
 355     shiftidx         = nlist->shift;
 356     gid              = nlist->gid;
 357     shiftvec         = fr->shift_vec[0];
 358     fshift           = fr->fshift[0];
 359     nvdwtype         = fr->ntype;
 360     vdwparam         = fr->nbfp;
 361     vdwtype          = mdatoms->typeA;
 362
 363     rcutoff_scalar   = fr->rvdw;
 364     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 365     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 366
 367     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 368     rvdw             = _mm_set1_pd(fr->rvdw);
 369
 370     /* Avoid stupid compiler warnings */
 371     jnrA = jnrB = 0;
 372     j_coord_offsetA = 0;
 373     j_coord_offsetB = 0;
 374
 375     outeriter        = 0;
 376     inneriter        = 0;
 377
 378     /* Start outer loop over neighborlists */
 379     for(iidx=0; iidx<nri; iidx++)
 380     {
 381         /* Load shift vector for this list */
 382         i_shift_offset   = DIM*shiftidx[iidx];
 383
 384         /* Load limits for loop over neighbors */
 385         j_index_start    = jindex[iidx];
 386         j_index_end      = jindex[iidx+1];
 387
 388         /* Get outer coordinate index */
 389         inr              = iinr[iidx];
 390         i_coord_offset   = DIM*inr;
 391
 392         /* Load i particle coords and add shift vector */
 393         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 394
 395         fix0             = _mm_setzero_pd();
 396         fiy0             = _mm_setzero_pd();
 397         fiz0             = _mm_setzero_pd();
 398
 399         /* Load parameters for i particles */
 400         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 401
 402         /* Start inner kernel loop */
 403         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 404         {
 405
 406             /* Get j neighbor index, and coordinate index */
 407             jnrA             = jjnr[jidx];
 408             jnrB             = jjnr[jidx+1];
 409             j_coord_offsetA  = DIM*jnrA;
 410             j_coord_offsetB  = DIM*jnrB;
 411
 412             /* load j atom coordinates */
 413             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 414                                               &jx0,&jy0,&jz0);
 415
 416             /* Calculate displacement vector */
 417             dx00             = _mm_sub_pd(ix0,jx0);
 418             dy00             = _mm_sub_pd(iy0,jy0);
 419             dz00             = _mm_sub_pd(iz0,jz0);
 420
 421             /* Calculate squared distance and things based on it */
 422             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 423
 424             rinvsq00         = gmx_mm_inv_pd(rsq00);
 425
 426             /* Load parameters for j particles */
 427             vdwjidx0A        = 2*vdwtype[jnrA+0];
 428             vdwjidx0B        = 2*vdwtype[jnrB+0];
 429
 430             /**************************
 431              * CALCULATE INTERACTIONS *
 432              **************************/
 433
 434             if (gmx_mm_any_lt(rsq00,rcutoff2))
 435             {
 436
 437             /* Compute parameters for interactions between i and j atoms */
 438             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 439                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 440
 441             /* LENNARD-JONES DISPERSION/REPULSION */
 442
 443             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 444             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 445
 446             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 447
 448             fscal            = fvdw;
 449
 450             fscal            = _mm_and_pd(fscal,cutoff_mask);
 451
 452             /* Update vectorial force */
 453             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 454             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 455             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 456
 457             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 458                                                    _mm_mul_pd(dx00,fscal),
 459                                                    _mm_mul_pd(dy00,fscal),
 460                                                    _mm_mul_pd(dz00,fscal));
 461
 462             }
 463
 464             /* Inner loop uses 33 flops */
 465         }
 466
 467         if(jidx<j_index_end)
 468         {
 469
 470             jnrA             = jjnr[jidx];
 471             j_coord_offsetA  = DIM*jnrA;
 472
 473             /* load j atom coordinates */
 474             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 475                                               &jx0,&jy0,&jz0);
 476
 477             /* Calculate displacement vector */
 478             dx00             = _mm_sub_pd(ix0,jx0);
 479             dy00             = _mm_sub_pd(iy0,jy0);
 480             dz00             = _mm_sub_pd(iz0,jz0);
 481
 482             /* Calculate squared distance and things based on it */
 483             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 484
 485             rinvsq00         = gmx_mm_inv_pd(rsq00);
 486
 487             /* Load parameters for j particles */
 488             vdwjidx0A        = 2*vdwtype[jnrA+0];
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             if (gmx_mm_any_lt(rsq00,rcutoff2))
 495             {
 496
 497             /* Compute parameters for interactions between i and j atoms */
 498             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 499
 500             /* LENNARD-JONES DISPERSION/REPULSION */
 501
 502             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 503             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 504
 505             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 506
 507             fscal            = fvdw;
 508
 509             fscal            = _mm_and_pd(fscal,cutoff_mask);
 510
 511             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 512
 513             /* Update vectorial force */
 514             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 515             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 516             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 517
 518             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 519                                                    _mm_mul_pd(dx00,fscal),
 520                                                    _mm_mul_pd(dy00,fscal),
 521                                                    _mm_mul_pd(dz00,fscal));
 522
 523             }
 524
 525             /* Inner loop uses 33 flops */
 526         }
 527
 528         /* End of innermost loop */
 529
 530         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 531                                               f+i_coord_offset,fshift+i_shift_offset);
 532
 533         /* Increment number of inner iterations */
 534         inneriter                  += j_index_end - j_index_start;
 535
 536         /* Outer loop uses 6 flops */
 537     }
 538
 539     /* Increment number of outer iterations */
 540     outeriter        += nri;
 541
 542     /* Update outer/inner flops */
 543
 544     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*33);
 545 }