src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRF_VdwLJ_GeomP1P1_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
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   8  *
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  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_double.h"
  50 #include "kernelutil_x86_sse2_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_sse2_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_sse2_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwjidx0A,vdwjidx0B;
  85     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  86     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     int              nvdwtype;
  90     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  91     int              *vdwtype;
  92     real             *vdwparam;
  93     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  94     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  95     __m128d          dummy_mask,cutoff_mask;
  96     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  97     __m128d          one     = _mm_set1_pd(1.0);
  98     __m128d          two     = _mm_set1_pd(2.0);
  99     x                = xx[0];
 100     f                = ff[0];
 101
 102     nri              = nlist->nri;
 103     iinr             = nlist->iinr;
 104     jindex           = nlist->jindex;
 105     jjnr             = nlist->jjnr;
 106     shiftidx         = nlist->shift;
 107     gid              = nlist->gid;
 108     shiftvec         = fr->shift_vec[0];
 109     fshift           = fr->fshift[0];
 110     facel            = _mm_set1_pd(fr->epsfac);
 111     charge           = mdatoms->chargeA;
 112     krf              = _mm_set1_pd(fr->ic->k_rf);
 113     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 114     crf              = _mm_set1_pd(fr->ic->c_rf);
 115     nvdwtype         = fr->ntype;
 116     vdwparam         = fr->nbfp;
 117     vdwtype          = mdatoms->typeA;
 118
 119     /* Avoid stupid compiler warnings */
 120     jnrA = jnrB = 0;
 121     j_coord_offsetA = 0;
 122     j_coord_offsetB = 0;
 123
 124     outeriter        = 0;
 125     inneriter        = 0;
 126
 127     /* Start outer loop over neighborlists */
 128     for(iidx=0; iidx<nri; iidx++)
 129     {
 130         /* Load shift vector for this list */
 131         i_shift_offset   = DIM*shiftidx[iidx];
 132
 133         /* Load limits for loop over neighbors */
 134         j_index_start    = jindex[iidx];
 135         j_index_end      = jindex[iidx+1];
 136
 137         /* Get outer coordinate index */
 138         inr              = iinr[iidx];
 139         i_coord_offset   = DIM*inr;
 140
 141         /* Load i particle coords and add shift vector */
 142         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 143
 144         fix0             = _mm_setzero_pd();
 145         fiy0             = _mm_setzero_pd();
 146         fiz0             = _mm_setzero_pd();
 147
 148         /* Load parameters for i particles */
 149         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 150         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 151
 152         /* Reset potential sums */
 153         velecsum         = _mm_setzero_pd();
 154         vvdwsum          = _mm_setzero_pd();
 155
 156         /* Start inner kernel loop */
 157         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 158         {
 159
 160             /* Get j neighbor index, and coordinate index */
 161             jnrA             = jjnr[jidx];
 162             jnrB             = jjnr[jidx+1];
 163             j_coord_offsetA  = DIM*jnrA;
 164             j_coord_offsetB  = DIM*jnrB;
 165
 166             /* load j atom coordinates */
 167             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 168                                               &jx0,&jy0,&jz0);
 169
 170             /* Calculate displacement vector */
 171             dx00             = _mm_sub_pd(ix0,jx0);
 172             dy00             = _mm_sub_pd(iy0,jy0);
 173             dz00             = _mm_sub_pd(iz0,jz0);
 174
 175             /* Calculate squared distance and things based on it */
 176             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 177
 178             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 179
 180             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 181
 182             /* Load parameters for j particles */
 183             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 184             vdwjidx0A        = 2*vdwtype[jnrA+0];
 185             vdwjidx0B        = 2*vdwtype[jnrB+0];
 186
 187             /**************************
 188              * CALCULATE INTERACTIONS *
 189              **************************/
 190
 191             /* Compute parameters for interactions between i and j atoms */
 192             qq00             = _mm_mul_pd(iq0,jq0);
 193             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 194                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 195
 196             /* REACTION-FIELD ELECTROSTATICS */
 197             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 198             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 199
 200             /* LENNARD-JONES DISPERSION/REPULSION */
 201
 202             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 203             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 204             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 205             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 206             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 207
 208             /* Update potential sum for this i atom from the interaction with this j atom. */
 209             velecsum         = _mm_add_pd(velecsum,velec);
 210             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 211
 212             fscal            = _mm_add_pd(felec,fvdw);
 213
 214             /* Calculate temporary vectorial force */
 215             tx               = _mm_mul_pd(fscal,dx00);
 216             ty               = _mm_mul_pd(fscal,dy00);
 217             tz               = _mm_mul_pd(fscal,dz00);
 218
 219             /* Update vectorial force */
 220             fix0             = _mm_add_pd(fix0,tx);
 221             fiy0             = _mm_add_pd(fiy0,ty);
 222             fiz0             = _mm_add_pd(fiz0,tz);
 223
 224             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 225
 226             /* Inner loop uses 44 flops */
 227         }
 228
 229         if(jidx<j_index_end)
 230         {
 231
 232             jnrA             = jjnr[jidx];
 233             j_coord_offsetA  = DIM*jnrA;
 234
 235             /* load j atom coordinates */
 236             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 237                                               &jx0,&jy0,&jz0);
 238
 239             /* Calculate displacement vector */
 240             dx00             = _mm_sub_pd(ix0,jx0);
 241             dy00             = _mm_sub_pd(iy0,jy0);
 242             dz00             = _mm_sub_pd(iz0,jz0);
 243
 244             /* Calculate squared distance and things based on it */
 245             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 246
 247             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 248
 249             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 250
 251             /* Load parameters for j particles */
 252             jq0              = _mm_load_sd(charge+jnrA+0);
 253             vdwjidx0A        = 2*vdwtype[jnrA+0];
 254
 255             /**************************
 256              * CALCULATE INTERACTIONS *
 257              **************************/
 258
 259             /* Compute parameters for interactions between i and j atoms */
 260             qq00             = _mm_mul_pd(iq0,jq0);
 261             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 262
 263             /* REACTION-FIELD ELECTROSTATICS */
 264             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 265             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 266
 267             /* LENNARD-JONES DISPERSION/REPULSION */
 268
 269             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 270             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 271             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 272             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 273             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 274
 275             /* Update potential sum for this i atom from the interaction with this j atom. */
 276             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 277             velecsum         = _mm_add_pd(velecsum,velec);
 278             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 279             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 280
 281             fscal            = _mm_add_pd(felec,fvdw);
 282
 283             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 284
 285             /* Calculate temporary vectorial force */
 286             tx               = _mm_mul_pd(fscal,dx00);
 287             ty               = _mm_mul_pd(fscal,dy00);
 288             tz               = _mm_mul_pd(fscal,dz00);
 289
 290             /* Update vectorial force */
 291             fix0             = _mm_add_pd(fix0,tx);
 292             fiy0             = _mm_add_pd(fiy0,ty);
 293             fiz0             = _mm_add_pd(fiz0,tz);
 294
 295             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 296
 297             /* Inner loop uses 44 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(velecsum,kernel_data->energygrp_elec+ggid);
 308         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 309
 310         /* Increment number of inner iterations */
 311         inneriter                  += j_index_end - j_index_start;
 312
 313         /* Outer loop uses 9 flops */
 314     }
 315
 316     /* Increment number of outer iterations */
 317     outeriter        += nri;
 318
 319     /* Update outer/inner flops */
 320
 321     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*44);
 322 }
 323 /*
 324  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_sse2_double
 325  * Electrostatics interaction: ReactionField
 326  * VdW interaction:            LennardJones
 327  * Geometry:                   Particle-Particle
 328  * Calculate force/pot:        Force
 329  */
 330 void
 331 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_sse2_double
 332                     (t_nblist                    * gmx_restrict       nlist,
 333                      rvec                        * gmx_restrict          xx,
 334                      rvec                        * gmx_restrict          ff,
 335                      t_forcerec                  * gmx_restrict          fr,
 336                      t_mdatoms                   * gmx_restrict     mdatoms,
 337                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 338                      t_nrnb                      * gmx_restrict        nrnb)
 339 {
 340     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 341      * just 0 for non-waters.
 342      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 343      * jnr indices corresponding to data put in the four positions in the SIMD register.
 344      */
 345     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 346     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 347     int              jnrA,jnrB;
 348     int              j_coord_offsetA,j_coord_offsetB;
 349     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 350     real             rcutoff_scalar;
 351     real             *shiftvec,*fshift,*x,*f;
 352     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 353     int              vdwioffset0;
 354     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 355     int              vdwjidx0A,vdwjidx0B;
 356     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 357     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 358     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 359     real             *charge;
 360     int              nvdwtype;
 361     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 362     int              *vdwtype;
 363     real             *vdwparam;
 364     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 365     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 366     __m128d          dummy_mask,cutoff_mask;
 367     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 368     __m128d          one     = _mm_set1_pd(1.0);
 369     __m128d          two     = _mm_set1_pd(2.0);
 370     x                = xx[0];
 371     f                = ff[0];
 372
 373     nri              = nlist->nri;
 374     iinr             = nlist->iinr;
 375     jindex           = nlist->jindex;
 376     jjnr             = nlist->jjnr;
 377     shiftidx         = nlist->shift;
 378     gid              = nlist->gid;
 379     shiftvec         = fr->shift_vec[0];
 380     fshift           = fr->fshift[0];
 381     facel            = _mm_set1_pd(fr->epsfac);
 382     charge           = mdatoms->chargeA;
 383     krf              = _mm_set1_pd(fr->ic->k_rf);
 384     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 385     crf              = _mm_set1_pd(fr->ic->c_rf);
 386     nvdwtype         = fr->ntype;
 387     vdwparam         = fr->nbfp;
 388     vdwtype          = mdatoms->typeA;
 389
 390     /* Avoid stupid compiler warnings */
 391     jnrA = jnrB = 0;
 392     j_coord_offsetA = 0;
 393     j_coord_offsetB = 0;
 394
 395     outeriter        = 0;
 396     inneriter        = 0;
 397
 398     /* Start outer loop over neighborlists */
 399     for(iidx=0; iidx<nri; iidx++)
 400     {
 401         /* Load shift vector for this list */
 402         i_shift_offset   = DIM*shiftidx[iidx];
 403
 404         /* Load limits for loop over neighbors */
 405         j_index_start    = jindex[iidx];
 406         j_index_end      = jindex[iidx+1];
 407
 408         /* Get outer coordinate index */
 409         inr              = iinr[iidx];
 410         i_coord_offset   = DIM*inr;
 411
 412         /* Load i particle coords and add shift vector */
 413         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 414
 415         fix0             = _mm_setzero_pd();
 416         fiy0             = _mm_setzero_pd();
 417         fiz0             = _mm_setzero_pd();
 418
 419         /* Load parameters for i particles */
 420         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 421         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 422
 423         /* Start inner kernel loop */
 424         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 425         {
 426
 427             /* Get j neighbor index, and coordinate index */
 428             jnrA             = jjnr[jidx];
 429             jnrB             = jjnr[jidx+1];
 430             j_coord_offsetA  = DIM*jnrA;
 431             j_coord_offsetB  = DIM*jnrB;
 432
 433             /* load j atom coordinates */
 434             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 435                                               &jx0,&jy0,&jz0);
 436
 437             /* Calculate displacement vector */
 438             dx00             = _mm_sub_pd(ix0,jx0);
 439             dy00             = _mm_sub_pd(iy0,jy0);
 440             dz00             = _mm_sub_pd(iz0,jz0);
 441
 442             /* Calculate squared distance and things based on it */
 443             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 444
 445             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 446
 447             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 448
 449             /* Load parameters for j particles */
 450             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 451             vdwjidx0A        = 2*vdwtype[jnrA+0];
 452             vdwjidx0B        = 2*vdwtype[jnrB+0];
 453
 454             /**************************
 455              * CALCULATE INTERACTIONS *
 456              **************************/
 457
 458             /* Compute parameters for interactions between i and j atoms */
 459             qq00             = _mm_mul_pd(iq0,jq0);
 460             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 461                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 462
 463             /* REACTION-FIELD ELECTROSTATICS */
 464             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 465
 466             /* LENNARD-JONES DISPERSION/REPULSION */
 467
 468             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 469             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 470
 471             fscal            = _mm_add_pd(felec,fvdw);
 472
 473             /* Calculate temporary vectorial force */
 474             tx               = _mm_mul_pd(fscal,dx00);
 475             ty               = _mm_mul_pd(fscal,dy00);
 476             tz               = _mm_mul_pd(fscal,dz00);
 477
 478             /* Update vectorial force */
 479             fix0             = _mm_add_pd(fix0,tx);
 480             fiy0             = _mm_add_pd(fiy0,ty);
 481             fiz0             = _mm_add_pd(fiz0,tz);
 482
 483             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 484
 485             /* Inner loop uses 34 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             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 507
 508             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 509
 510             /* Load parameters for j particles */
 511             jq0              = _mm_load_sd(charge+jnrA+0);
 512             vdwjidx0A        = 2*vdwtype[jnrA+0];
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             /* Compute parameters for interactions between i and j atoms */
 519             qq00             = _mm_mul_pd(iq0,jq0);
 520             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 521
 522             /* REACTION-FIELD ELECTROSTATICS */
 523             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 524
 525             /* LENNARD-JONES DISPERSION/REPULSION */
 526
 527             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 528             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 529
 530             fscal            = _mm_add_pd(felec,fvdw);
 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             /* Inner loop uses 34 flops */
 547         }
 548
 549         /* End of innermost loop */
 550
 551         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 552                                               f+i_coord_offset,fshift+i_shift_offset);
 553
 554         /* Increment number of inner iterations */
 555         inneriter                  += j_index_end - j_index_start;
 556
 557         /* Outer loop uses 7 flops */
 558     }
 559
 560     /* Increment number of outer iterations */
 561     outeriter        += nri;
 562
 563     /* Update outer/inner flops */
 564
 565     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);
 566 }