src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecNone_VdwLJSh_GeomP1P1_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015, 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
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/math/vec.h"
  46 #include "gromacs/legacyheaders/nrnb.h"
  47
  48 #include "gromacs/simd/math_x86_sse2_double.h"
  49 #include "kernelutil_x86_sse2_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_sse2_double
  53  * Electrostatics interaction: None
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Particle-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_sse2_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwjidx0A,vdwjidx0B;
  84     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  85     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  86     int              nvdwtype;
  87     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  90     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  91     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  92     __m128d          dummy_mask,cutoff_mask;
  93     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  94     __m128d          one     = _mm_set1_pd(1.0);
  95     __m128d          two     = _mm_set1_pd(2.0);
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     nvdwtype         = fr->ntype;
 108     vdwparam         = fr->nbfp;
 109     vdwtype          = mdatoms->typeA;
 110
 111     rcutoff_scalar   = fr->rvdw;
 112     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 113     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 114
 115     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 116     rvdw             = _mm_set1_pd(fr->rvdw);
 117
 118     /* Avoid stupid compiler warnings */
 119     jnrA = jnrB = 0;
 120     j_coord_offsetA = 0;
 121     j_coord_offsetB = 0;
 122
 123     outeriter        = 0;
 124     inneriter        = 0;
 125
 126     /* Start outer loop over neighborlists */
 127     for(iidx=0; iidx<nri; iidx++)
 128     {
 129         /* Load shift vector for this list */
 130         i_shift_offset   = DIM*shiftidx[iidx];
 131
 132         /* Load limits for loop over neighbors */
 133         j_index_start    = jindex[iidx];
 134         j_index_end      = jindex[iidx+1];
 135
 136         /* Get outer coordinate index */
 137         inr              = iinr[iidx];
 138         i_coord_offset   = DIM*inr;
 139
 140         /* Load i particle coords and add shift vector */
 141         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 142
 143         fix0             = _mm_setzero_pd();
 144         fiy0             = _mm_setzero_pd();
 145         fiz0             = _mm_setzero_pd();
 146
 147         /* Load parameters for i particles */
 148         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150         /* Reset potential sums */
 151         vvdwsum          = _mm_setzero_pd();
 152
 153         /* Start inner kernel loop */
 154         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 155         {
 156
 157             /* Get j neighbor index, and coordinate index */
 158             jnrA             = jjnr[jidx];
 159             jnrB             = jjnr[jidx+1];
 160             j_coord_offsetA  = DIM*jnrA;
 161             j_coord_offsetB  = DIM*jnrB;
 162
 163             /* load j atom coordinates */
 164             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 165                                               &jx0,&jy0,&jz0);
 166
 167             /* Calculate displacement vector */
 168             dx00             = _mm_sub_pd(ix0,jx0);
 169             dy00             = _mm_sub_pd(iy0,jy0);
 170             dz00             = _mm_sub_pd(iz0,jz0);
 171
 172             /* Calculate squared distance and things based on it */
 173             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 174
 175             rinvsq00         = gmx_mm_inv_pd(rsq00);
 176
 177             /* Load parameters for j particles */
 178             vdwjidx0A        = 2*vdwtype[jnrA+0];
 179             vdwjidx0B        = 2*vdwtype[jnrB+0];
 180
 181             /**************************
 182              * CALCULATE INTERACTIONS *
 183              **************************/
 184
 185             if (gmx_mm_any_lt(rsq00,rcutoff2))
 186             {
 187
 188             /* Compute parameters for interactions between i and j atoms */
 189             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 190                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 191
 192             /* LENNARD-JONES DISPERSION/REPULSION */
 193
 194             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 195             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 196             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 197             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 198                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 199             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 200
 201             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 202
 203             /* Update potential sum for this i atom from the interaction with this j atom. */
 204             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 205             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 206
 207             fscal            = fvdw;
 208
 209             fscal            = _mm_and_pd(fscal,cutoff_mask);
 210
 211             /* Calculate temporary vectorial force */
 212             tx               = _mm_mul_pd(fscal,dx00);
 213             ty               = _mm_mul_pd(fscal,dy00);
 214             tz               = _mm_mul_pd(fscal,dz00);
 215
 216             /* Update vectorial force */
 217             fix0             = _mm_add_pd(fix0,tx);
 218             fiy0             = _mm_add_pd(fiy0,ty);
 219             fiz0             = _mm_add_pd(fiz0,tz);
 220
 221             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 222
 223             }
 224
 225             /* Inner loop uses 41 flops */
 226         }
 227
 228         if(jidx<j_index_end)
 229         {
 230
 231             jnrA             = jjnr[jidx];
 232             j_coord_offsetA  = DIM*jnrA;
 233
 234             /* load j atom coordinates */
 235             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 236                                               &jx0,&jy0,&jz0);
 237
 238             /* Calculate displacement vector */
 239             dx00             = _mm_sub_pd(ix0,jx0);
 240             dy00             = _mm_sub_pd(iy0,jy0);
 241             dz00             = _mm_sub_pd(iz0,jz0);
 242
 243             /* Calculate squared distance and things based on it */
 244             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 245
 246             rinvsq00         = gmx_mm_inv_pd(rsq00);
 247
 248             /* Load parameters for j particles */
 249             vdwjidx0A        = 2*vdwtype[jnrA+0];
 250
 251             /**************************
 252              * CALCULATE INTERACTIONS *
 253              **************************/
 254
 255             if (gmx_mm_any_lt(rsq00,rcutoff2))
 256             {
 257
 258             /* Compute parameters for interactions between i and j atoms */
 259             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 260
 261             /* LENNARD-JONES DISPERSION/REPULSION */
 262
 263             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 264             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 265             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 266             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 267                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 268             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 269
 270             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 271
 272             /* Update potential sum for this i atom from the interaction with this j atom. */
 273             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 274             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 275             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 276
 277             fscal            = fvdw;
 278
 279             fscal            = _mm_and_pd(fscal,cutoff_mask);
 280
 281             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 282
 283             /* Calculate temporary vectorial force */
 284             tx               = _mm_mul_pd(fscal,dx00);
 285             ty               = _mm_mul_pd(fscal,dy00);
 286             tz               = _mm_mul_pd(fscal,dz00);
 287
 288             /* Update vectorial force */
 289             fix0             = _mm_add_pd(fix0,tx);
 290             fiy0             = _mm_add_pd(fiy0,ty);
 291             fiz0             = _mm_add_pd(fiz0,tz);
 292
 293             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 294
 295             }
 296
 297             /* Inner loop uses 41 flops */
 298         }
 299
 300         /* End of innermost loop */
 301
 302         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 303                                               f+i_coord_offset,fshift+i_shift_offset);
 304
 305         ggid                        = gid[iidx];
 306         /* Update potential energies */
 307         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 308
 309         /* Increment number of inner iterations */
 310         inneriter                  += j_index_end - j_index_start;
 311
 312         /* Outer loop uses 7 flops */
 313     }
 314
 315     /* Increment number of outer iterations */
 316     outeriter        += nri;
 317
 318     /* Update outer/inner flops */
 319
 320     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*41);
 321 }
 322 /*
 323  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_sse2_double
 324  * Electrostatics interaction: None
 325  * VdW interaction:            LennardJones
 326  * Geometry:                   Particle-Particle
 327  * Calculate force/pot:        Force
 328  */
 329 void
 330 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_sse2_double
 331                     (t_nblist                    * gmx_restrict       nlist,
 332                      rvec                        * gmx_restrict          xx,
 333                      rvec                        * gmx_restrict          ff,
 334                      t_forcerec                  * gmx_restrict          fr,
 335                      t_mdatoms                   * gmx_restrict     mdatoms,
 336                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 337                      t_nrnb                      * gmx_restrict        nrnb)
 338 {
 339     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 340      * just 0 for non-waters.
 341      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 342      * jnr indices corresponding to data put in the four positions in the SIMD register.
 343      */
 344     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 345     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 346     int              jnrA,jnrB;
 347     int              j_coord_offsetA,j_coord_offsetB;
 348     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 349     real             rcutoff_scalar;
 350     real             *shiftvec,*fshift,*x,*f;
 351     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 352     int              vdwioffset0;
 353     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 354     int              vdwjidx0A,vdwjidx0B;
 355     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 356     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 357     int              nvdwtype;
 358     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 359     int              *vdwtype;
 360     real             *vdwparam;
 361     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 362     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 363     __m128d          dummy_mask,cutoff_mask;
 364     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 365     __m128d          one     = _mm_set1_pd(1.0);
 366     __m128d          two     = _mm_set1_pd(2.0);
 367     x                = xx[0];
 368     f                = ff[0];
 369
 370     nri              = nlist->nri;
 371     iinr             = nlist->iinr;
 372     jindex           = nlist->jindex;
 373     jjnr             = nlist->jjnr;
 374     shiftidx         = nlist->shift;
 375     gid              = nlist->gid;
 376     shiftvec         = fr->shift_vec[0];
 377     fshift           = fr->fshift[0];
 378     nvdwtype         = fr->ntype;
 379     vdwparam         = fr->nbfp;
 380     vdwtype          = mdatoms->typeA;
 381
 382     rcutoff_scalar   = fr->rvdw;
 383     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 384     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 385
 386     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 387     rvdw             = _mm_set1_pd(fr->rvdw);
 388
 389     /* Avoid stupid compiler warnings */
 390     jnrA = jnrB = 0;
 391     j_coord_offsetA = 0;
 392     j_coord_offsetB = 0;
 393
 394     outeriter        = 0;
 395     inneriter        = 0;
 396
 397     /* Start outer loop over neighborlists */
 398     for(iidx=0; iidx<nri; iidx++)
 399     {
 400         /* Load shift vector for this list */
 401         i_shift_offset   = DIM*shiftidx[iidx];
 402
 403         /* Load limits for loop over neighbors */
 404         j_index_start    = jindex[iidx];
 405         j_index_end      = jindex[iidx+1];
 406
 407         /* Get outer coordinate index */
 408         inr              = iinr[iidx];
 409         i_coord_offset   = DIM*inr;
 410
 411         /* Load i particle coords and add shift vector */
 412         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 413
 414         fix0             = _mm_setzero_pd();
 415         fiy0             = _mm_setzero_pd();
 416         fiz0             = _mm_setzero_pd();
 417
 418         /* Load parameters for i particles */
 419         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 420
 421         /* Start inner kernel loop */
 422         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 423         {
 424
 425             /* Get j neighbor index, and coordinate index */
 426             jnrA             = jjnr[jidx];
 427             jnrB             = jjnr[jidx+1];
 428             j_coord_offsetA  = DIM*jnrA;
 429             j_coord_offsetB  = DIM*jnrB;
 430
 431             /* load j atom coordinates */
 432             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 433                                               &jx0,&jy0,&jz0);
 434
 435             /* Calculate displacement vector */
 436             dx00             = _mm_sub_pd(ix0,jx0);
 437             dy00             = _mm_sub_pd(iy0,jy0);
 438             dz00             = _mm_sub_pd(iz0,jz0);
 439
 440             /* Calculate squared distance and things based on it */
 441             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 442
 443             rinvsq00         = gmx_mm_inv_pd(rsq00);
 444
 445             /* Load parameters for j particles */
 446             vdwjidx0A        = 2*vdwtype[jnrA+0];
 447             vdwjidx0B        = 2*vdwtype[jnrB+0];
 448
 449             /**************************
 450              * CALCULATE INTERACTIONS *
 451              **************************/
 452
 453             if (gmx_mm_any_lt(rsq00,rcutoff2))
 454             {
 455
 456             /* Compute parameters for interactions between i and j atoms */
 457             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 458                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 459
 460             /* LENNARD-JONES DISPERSION/REPULSION */
 461
 462             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 463             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 464
 465             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 466
 467             fscal            = fvdw;
 468
 469             fscal            = _mm_and_pd(fscal,cutoff_mask);
 470
 471             /* Calculate temporary vectorial force */
 472             tx               = _mm_mul_pd(fscal,dx00);
 473             ty               = _mm_mul_pd(fscal,dy00);
 474             tz               = _mm_mul_pd(fscal,dz00);
 475
 476             /* Update vectorial force */
 477             fix0             = _mm_add_pd(fix0,tx);
 478             fiy0             = _mm_add_pd(fiy0,ty);
 479             fiz0             = _mm_add_pd(fiz0,tz);
 480
 481             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 482
 483             }
 484
 485             /* Inner loop uses 30 flops */
 486         }
 487
 488         if(jidx<j_index_end)
 489         {
 490
 491             jnrA             = jjnr[jidx];
 492             j_coord_offsetA  = DIM*jnrA;
 493
 494             /* load j atom coordinates */
 495             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 496                                               &jx0,&jy0,&jz0);
 497
 498             /* Calculate displacement vector */
 499             dx00             = _mm_sub_pd(ix0,jx0);
 500             dy00             = _mm_sub_pd(iy0,jy0);
 501             dz00             = _mm_sub_pd(iz0,jz0);
 502
 503             /* Calculate squared distance and things based on it */
 504             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 505
 506             rinvsq00         = gmx_mm_inv_pd(rsq00);
 507
 508             /* Load parameters for j particles */
 509             vdwjidx0A        = 2*vdwtype[jnrA+0];
 510
 511             /**************************
 512              * CALCULATE INTERACTIONS *
 513              **************************/
 514
 515             if (gmx_mm_any_lt(rsq00,rcutoff2))
 516             {
 517
 518             /* Compute parameters for interactions between i and j atoms */
 519             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 520
 521             /* LENNARD-JONES DISPERSION/REPULSION */
 522
 523             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 524             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 525
 526             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 527
 528             fscal            = fvdw;
 529
 530             fscal            = _mm_and_pd(fscal,cutoff_mask);
 531
 532             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 533
 534             /* Calculate temporary vectorial force */
 535             tx               = _mm_mul_pd(fscal,dx00);
 536             ty               = _mm_mul_pd(fscal,dy00);
 537             tz               = _mm_mul_pd(fscal,dz00);
 538
 539             /* Update vectorial force */
 540             fix0             = _mm_add_pd(fix0,tx);
 541             fiy0             = _mm_add_pd(fiy0,ty);
 542             fiz0             = _mm_add_pd(fiz0,tz);
 543
 544             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 545
 546             }
 547
 548             /* Inner loop uses 30 flops */
 549         }
 550
 551         /* End of innermost loop */
 552
 553         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 554                                               f+i_coord_offset,fshift+i_shift_offset);
 555
 556         /* Increment number of inner iterations */
 557         inneriter                  += j_index_end - j_index_start;
 558
 559         /* Outer loop uses 6 flops */
 560     }
 561
 562     /* Increment number of outer iterations */
 563     outeriter        += nri;
 564
 565     /* Update outer/inner flops */
 566
 567     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);
 568 }