src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecRF_VdwLJ_GeomP1P1_sse4_1_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 sse4_1_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_sse4_1_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_sse4_1_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwjidx0A,vdwjidx0B;
  83     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  84     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  86     real             *charge;
  87     int              nvdwtype;
  88     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  89     int              *vdwtype;
  90     real             *vdwparam;
  91     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  92     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  93     __m128d          dummy_mask,cutoff_mask;
  94     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  95     __m128d          one     = _mm_set1_pd(1.0);
  96     __m128d          two     = _mm_set1_pd(2.0);
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = _mm_set1_pd(fr->epsfac);
 109     charge           = mdatoms->chargeA;
 110     krf              = _mm_set1_pd(fr->ic->k_rf);
 111     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 112     crf              = _mm_set1_pd(fr->ic->c_rf);
 113     nvdwtype         = fr->ntype;
 114     vdwparam         = fr->nbfp;
 115     vdwtype          = mdatoms->typeA;
 116
 117     /* Avoid stupid compiler warnings */
 118     jnrA = jnrB = 0;
 119     j_coord_offsetA = 0;
 120     j_coord_offsetB = 0;
 121
 122     outeriter        = 0;
 123     inneriter        = 0;
 124
 125     /* Start outer loop over neighborlists */
 126     for(iidx=0; iidx<nri; iidx++)
 127     {
 128         /* Load shift vector for this list */
 129         i_shift_offset   = DIM*shiftidx[iidx];
 130
 131         /* Load limits for loop over neighbors */
 132         j_index_start    = jindex[iidx];
 133         j_index_end      = jindex[iidx+1];
 134
 135         /* Get outer coordinate index */
 136         inr              = iinr[iidx];
 137         i_coord_offset   = DIM*inr;
 138
 139         /* Load i particle coords and add shift vector */
 140         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 141
 142         fix0             = _mm_setzero_pd();
 143         fiy0             = _mm_setzero_pd();
 144         fiz0             = _mm_setzero_pd();
 145
 146         /* Load parameters for i particles */
 147         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 148         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150         /* Reset potential sums */
 151         velecsum         = _mm_setzero_pd();
 152         vvdwsum          = _mm_setzero_pd();
 153
 154         /* Start inner kernel loop */
 155         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 156         {
 157
 158             /* Get j neighbor index, and coordinate index */
 159             jnrA             = jjnr[jidx];
 160             jnrB             = jjnr[jidx+1];
 161             j_coord_offsetA  = DIM*jnrA;
 162             j_coord_offsetB  = DIM*jnrB;
 163
 164             /* load j atom coordinates */
 165             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 166                                               &jx0,&jy0,&jz0);
 167
 168             /* Calculate displacement vector */
 169             dx00             = _mm_sub_pd(ix0,jx0);
 170             dy00             = _mm_sub_pd(iy0,jy0);
 171             dz00             = _mm_sub_pd(iz0,jz0);
 172
 173             /* Calculate squared distance and things based on it */
 174             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 175
 176             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 177
 178             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 179
 180             /* Load parameters for j particles */
 181             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 182             vdwjidx0A        = 2*vdwtype[jnrA+0];
 183             vdwjidx0B        = 2*vdwtype[jnrB+0];
 184
 185             /**************************
 186              * CALCULATE INTERACTIONS *
 187              **************************/
 188
 189             /* Compute parameters for interactions between i and j atoms */
 190             qq00             = _mm_mul_pd(iq0,jq0);
 191             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 192                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 193
 194             /* REACTION-FIELD ELECTROSTATICS */
 195             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 196             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 197
 198             /* LENNARD-JONES DISPERSION/REPULSION */
 199
 200             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 201             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 202             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 203             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 204             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 205
 206             /* Update potential sum for this i atom from the interaction with this j atom. */
 207             velecsum         = _mm_add_pd(velecsum,velec);
 208             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 209
 210             fscal            = _mm_add_pd(felec,fvdw);
 211
 212             /* Calculate temporary vectorial force */
 213             tx               = _mm_mul_pd(fscal,dx00);
 214             ty               = _mm_mul_pd(fscal,dy00);
 215             tz               = _mm_mul_pd(fscal,dz00);
 216
 217             /* Update vectorial force */
 218             fix0             = _mm_add_pd(fix0,tx);
 219             fiy0             = _mm_add_pd(fiy0,ty);
 220             fiz0             = _mm_add_pd(fiz0,tz);
 221
 222             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 223
 224             /* Inner loop uses 44 flops */
 225         }
 226
 227         if(jidx<j_index_end)
 228         {
 229
 230             jnrA             = jjnr[jidx];
 231             j_coord_offsetA  = DIM*jnrA;
 232
 233             /* load j atom coordinates */
 234             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 235                                               &jx0,&jy0,&jz0);
 236
 237             /* Calculate displacement vector */
 238             dx00             = _mm_sub_pd(ix0,jx0);
 239             dy00             = _mm_sub_pd(iy0,jy0);
 240             dz00             = _mm_sub_pd(iz0,jz0);
 241
 242             /* Calculate squared distance and things based on it */
 243             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 244
 245             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 246
 247             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 248
 249             /* Load parameters for j particles */
 250             jq0              = _mm_load_sd(charge+jnrA+0);
 251             vdwjidx0A        = 2*vdwtype[jnrA+0];
 252
 253             /**************************
 254              * CALCULATE INTERACTIONS *
 255              **************************/
 256
 257             /* Compute parameters for interactions between i and j atoms */
 258             qq00             = _mm_mul_pd(iq0,jq0);
 259             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 260
 261             /* REACTION-FIELD ELECTROSTATICS */
 262             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 263             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 264
 265             /* LENNARD-JONES DISPERSION/REPULSION */
 266
 267             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 268             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 269             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 270             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 271             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 272
 273             /* Update potential sum for this i atom from the interaction with this j atom. */
 274             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 275             velecsum         = _mm_add_pd(velecsum,velec);
 276             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 277             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 278
 279             fscal            = _mm_add_pd(felec,fvdw);
 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             /* Inner loop uses 44 flops */
 296         }
 297
 298         /* End of innermost loop */
 299
 300         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 301                                               f+i_coord_offset,fshift+i_shift_offset);
 302
 303         ggid                        = gid[iidx];
 304         /* Update potential energies */
 305         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 306         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 307
 308         /* Increment number of inner iterations */
 309         inneriter                  += j_index_end - j_index_start;
 310
 311         /* Outer loop uses 9 flops */
 312     }
 313
 314     /* Increment number of outer iterations */
 315     outeriter        += nri;
 316
 317     /* Update outer/inner flops */
 318
 319     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*44);
 320 }
 321 /*
 322  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_sse4_1_double
 323  * Electrostatics interaction: ReactionField
 324  * VdW interaction:            LennardJones
 325  * Geometry:                   Particle-Particle
 326  * Calculate force/pot:        Force
 327  */
 328 void
 329 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_sse4_1_double
 330                     (t_nblist                    * gmx_restrict       nlist,
 331                      rvec                        * gmx_restrict          xx,
 332                      rvec                        * gmx_restrict          ff,
 333                      t_forcerec                  * gmx_restrict          fr,
 334                      t_mdatoms                   * gmx_restrict     mdatoms,
 335                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 336                      t_nrnb                      * gmx_restrict        nrnb)
 337 {
 338     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 339      * just 0 for non-waters.
 340      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 341      * jnr indices corresponding to data put in the four positions in the SIMD register.
 342      */
 343     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 344     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 345     int              jnrA,jnrB;
 346     int              j_coord_offsetA,j_coord_offsetB;
 347     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 348     real             rcutoff_scalar;
 349     real             *shiftvec,*fshift,*x,*f;
 350     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 351     int              vdwioffset0;
 352     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 353     int              vdwjidx0A,vdwjidx0B;
 354     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 355     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 356     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 357     real             *charge;
 358     int              nvdwtype;
 359     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 360     int              *vdwtype;
 361     real             *vdwparam;
 362     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 363     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 364     __m128d          dummy_mask,cutoff_mask;
 365     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 366     __m128d          one     = _mm_set1_pd(1.0);
 367     __m128d          two     = _mm_set1_pd(2.0);
 368     x                = xx[0];
 369     f                = ff[0];
 370
 371     nri              = nlist->nri;
 372     iinr             = nlist->iinr;
 373     jindex           = nlist->jindex;
 374     jjnr             = nlist->jjnr;
 375     shiftidx         = nlist->shift;
 376     gid              = nlist->gid;
 377     shiftvec         = fr->shift_vec[0];
 378     fshift           = fr->fshift[0];
 379     facel            = _mm_set1_pd(fr->epsfac);
 380     charge           = mdatoms->chargeA;
 381     krf              = _mm_set1_pd(fr->ic->k_rf);
 382     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 383     crf              = _mm_set1_pd(fr->ic->c_rf);
 384     nvdwtype         = fr->ntype;
 385     vdwparam         = fr->nbfp;
 386     vdwtype          = mdatoms->typeA;
 387
 388     /* Avoid stupid compiler warnings */
 389     jnrA = jnrB = 0;
 390     j_coord_offsetA = 0;
 391     j_coord_offsetB = 0;
 392
 393     outeriter        = 0;
 394     inneriter        = 0;
 395
 396     /* Start outer loop over neighborlists */
 397     for(iidx=0; iidx<nri; iidx++)
 398     {
 399         /* Load shift vector for this list */
 400         i_shift_offset   = DIM*shiftidx[iidx];
 401
 402         /* Load limits for loop over neighbors */
 403         j_index_start    = jindex[iidx];
 404         j_index_end      = jindex[iidx+1];
 405
 406         /* Get outer coordinate index */
 407         inr              = iinr[iidx];
 408         i_coord_offset   = DIM*inr;
 409
 410         /* Load i particle coords and add shift vector */
 411         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 412
 413         fix0             = _mm_setzero_pd();
 414         fiy0             = _mm_setzero_pd();
 415         fiz0             = _mm_setzero_pd();
 416
 417         /* Load parameters for i particles */
 418         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 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             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 444
 445             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 446
 447             /* Load parameters for j particles */
 448             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 449             vdwjidx0A        = 2*vdwtype[jnrA+0];
 450             vdwjidx0B        = 2*vdwtype[jnrB+0];
 451
 452             /**************************
 453              * CALCULATE INTERACTIONS *
 454              **************************/
 455
 456             /* Compute parameters for interactions between i and j atoms */
 457             qq00             = _mm_mul_pd(iq0,jq0);
 458             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 459                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 460
 461             /* REACTION-FIELD ELECTROSTATICS */
 462             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 463
 464             /* LENNARD-JONES DISPERSION/REPULSION */
 465
 466             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 467             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 468
 469             fscal            = _mm_add_pd(felec,fvdw);
 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             /* Inner loop uses 34 flops */
 484         }
 485
 486         if(jidx<j_index_end)
 487         {
 488
 489             jnrA             = jjnr[jidx];
 490             j_coord_offsetA  = DIM*jnrA;
 491
 492             /* load j atom coordinates */
 493             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 494                                               &jx0,&jy0,&jz0);
 495
 496             /* Calculate displacement vector */
 497             dx00             = _mm_sub_pd(ix0,jx0);
 498             dy00             = _mm_sub_pd(iy0,jy0);
 499             dz00             = _mm_sub_pd(iz0,jz0);
 500
 501             /* Calculate squared distance and things based on it */
 502             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 503
 504             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 505
 506             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 507
 508             /* Load parameters for j particles */
 509             jq0              = _mm_load_sd(charge+jnrA+0);
 510             vdwjidx0A        = 2*vdwtype[jnrA+0];
 511
 512             /**************************
 513              * CALCULATE INTERACTIONS *
 514              **************************/
 515
 516             /* Compute parameters for interactions between i and j atoms */
 517             qq00             = _mm_mul_pd(iq0,jq0);
 518             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 519
 520             /* REACTION-FIELD ELECTROSTATICS */
 521             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 522
 523             /* LENNARD-JONES DISPERSION/REPULSION */
 524
 525             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 526             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 527
 528             fscal            = _mm_add_pd(felec,fvdw);
 529
 530             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 531
 532             /* Calculate temporary vectorial force */
 533             tx               = _mm_mul_pd(fscal,dx00);
 534             ty               = _mm_mul_pd(fscal,dy00);
 535             tz               = _mm_mul_pd(fscal,dz00);
 536
 537             /* Update vectorial force */
 538             fix0             = _mm_add_pd(fix0,tx);
 539             fiy0             = _mm_add_pd(fiy0,ty);
 540             fiz0             = _mm_add_pd(fiz0,tz);
 541
 542             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 543
 544             /* Inner loop uses 34 flops */
 545         }
 546
 547         /* End of innermost loop */
 548
 549         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 550                                               f+i_coord_offset,fshift+i_shift_offset);
 551
 552         /* Increment number of inner iterations */
 553         inneriter                  += j_index_end - j_index_start;
 554
 555         /* Outer loop uses 7 flops */
 556     }
 557
 558     /* Increment number of outer iterations */
 559     outeriter        += nri;
 560
 561     /* Update outer/inner flops */
 562
 563     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);
 564 }