src/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRF_VdwLJ_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_ElecRF_VdwLJ_GeomP1P1_VF_avx_128_fma_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwLJ_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     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  72     real             *charge;
  73     int              nvdwtype;
  74     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  75     int              *vdwtype;
  76     real             *vdwparam;
  77     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  78     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  79     __m128d          dummy_mask,cutoff_mask;
  80     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  81     __m128d          one     = _mm_set1_pd(1.0);
  82     __m128d          two     = _mm_set1_pd(2.0);
  83     x                = xx[0];
  84     f                = ff[0];
  85
  86     nri              = nlist->nri;
  87     iinr             = nlist->iinr;
  88     jindex           = nlist->jindex;
  89     jjnr             = nlist->jjnr;
  90     shiftidx         = nlist->shift;
  91     gid              = nlist->gid;
  92     shiftvec         = fr->shift_vec[0];
  93     fshift           = fr->fshift[0];
  94     facel            = _mm_set1_pd(fr->epsfac);
  95     charge           = mdatoms->chargeA;
  96     krf              = _mm_set1_pd(fr->ic->k_rf);
  97     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
  98     crf              = _mm_set1_pd(fr->ic->c_rf);
  99     nvdwtype         = fr->ntype;
 100     vdwparam         = fr->nbfp;
 101     vdwtype          = mdatoms->typeA;
 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         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 134         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 135
 136         /* Reset potential sums */
 137         velecsum         = _mm_setzero_pd();
 138         vvdwsum          = _mm_setzero_pd();
 139
 140         /* Start inner kernel loop */
 141         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 142         {
 143
 144             /* Get j neighbor index, and coordinate index */
 145             jnrA             = jjnr[jidx];
 146             jnrB             = jjnr[jidx+1];
 147             j_coord_offsetA  = DIM*jnrA;
 148             j_coord_offsetB  = DIM*jnrB;
 149
 150             /* load j atom coordinates */
 151             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 152                                               &jx0,&jy0,&jz0);
 153
 154             /* Calculate displacement vector */
 155             dx00             = _mm_sub_pd(ix0,jx0);
 156             dy00             = _mm_sub_pd(iy0,jy0);
 157             dz00             = _mm_sub_pd(iz0,jz0);
 158
 159             /* Calculate squared distance and things based on it */
 160             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 161
 162             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 163
 164             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 165
 166             /* Load parameters for j particles */
 167             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 168             vdwjidx0A        = 2*vdwtype[jnrA+0];
 169             vdwjidx0B        = 2*vdwtype[jnrB+0];
 170
 171             /**************************
 172              * CALCULATE INTERACTIONS *
 173              **************************/
 174
 175             /* Compute parameters for interactions between i and j atoms */
 176             qq00             = _mm_mul_pd(iq0,jq0);
 177             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 178                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 179
 180             /* REACTION-FIELD ELECTROSTATICS */
 181             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 182             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 183
 184             /* LENNARD-JONES DISPERSION/REPULSION */
 185
 186             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 187             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 188             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 189             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 190             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 191
 192             /* Update potential sum for this i atom from the interaction with this j atom. */
 193             velecsum         = _mm_add_pd(velecsum,velec);
 194             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 195
 196             fscal            = _mm_add_pd(felec,fvdw);
 197
 198             /* Update vectorial force */
 199             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 200             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 201             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 202
 203             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 204                                                    _mm_mul_pd(dx00,fscal),
 205                                                    _mm_mul_pd(dy00,fscal),
 206                                                    _mm_mul_pd(dz00,fscal));
 207
 208             /* Inner loop uses 47 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             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 230
 231             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 232
 233             /* Load parameters for j particles */
 234             jq0              = _mm_load_sd(charge+jnrA+0);
 235             vdwjidx0A        = 2*vdwtype[jnrA+0];
 236
 237             /**************************
 238              * CALCULATE INTERACTIONS *
 239              **************************/
 240
 241             /* Compute parameters for interactions between i and j atoms */
 242             qq00             = _mm_mul_pd(iq0,jq0);
 243             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 244
 245             /* REACTION-FIELD ELECTROSTATICS */
 246             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 247             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 248
 249             /* LENNARD-JONES DISPERSION/REPULSION */
 250
 251             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 252             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 253             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 254             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 255             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 256
 257             /* Update potential sum for this i atom from the interaction with this j atom. */
 258             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 259             velecsum         = _mm_add_pd(velecsum,velec);
 260             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 261             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 262
 263             fscal            = _mm_add_pd(felec,fvdw);
 264
 265             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 266
 267             /* Update vectorial force */
 268             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 269             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 270             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 271
 272             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 273                                                    _mm_mul_pd(dx00,fscal),
 274                                                    _mm_mul_pd(dy00,fscal),
 275                                                    _mm_mul_pd(dz00,fscal));
 276
 277             /* Inner loop uses 47 flops */
 278         }
 279
 280         /* End of innermost loop */
 281
 282         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 283                                               f+i_coord_offset,fshift+i_shift_offset);
 284
 285         ggid                        = gid[iidx];
 286         /* Update potential energies */
 287         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 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 9 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_ELEC_VDW_VF,outeriter*9 + inneriter*47);
 302 }
 303 /*
 304  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_128_fma_double
 305  * Electrostatics interaction: ReactionField
 306  * VdW interaction:            LennardJones
 307  * Geometry:                   Particle-Particle
 308  * Calculate force/pot:        Force
 309  */
 310 void
 311 nb_kernel_ElecRF_VdwLJ_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     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 339     real             *charge;
 340     int              nvdwtype;
 341     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 342     int              *vdwtype;
 343     real             *vdwparam;
 344     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 345     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 346     __m128d          dummy_mask,cutoff_mask;
 347     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 348     __m128d          one     = _mm_set1_pd(1.0);
 349     __m128d          two     = _mm_set1_pd(2.0);
 350     x                = xx[0];
 351     f                = ff[0];
 352
 353     nri              = nlist->nri;
 354     iinr             = nlist->iinr;
 355     jindex           = nlist->jindex;
 356     jjnr             = nlist->jjnr;
 357     shiftidx         = nlist->shift;
 358     gid              = nlist->gid;
 359     shiftvec         = fr->shift_vec[0];
 360     fshift           = fr->fshift[0];
 361     facel            = _mm_set1_pd(fr->epsfac);
 362     charge           = mdatoms->chargeA;
 363     krf              = _mm_set1_pd(fr->ic->k_rf);
 364     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 365     crf              = _mm_set1_pd(fr->ic->c_rf);
 366     nvdwtype         = fr->ntype;
 367     vdwparam         = fr->nbfp;
 368     vdwtype          = mdatoms->typeA;
 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         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 401         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 402
 403         /* Start inner kernel loop */
 404         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 405         {
 406
 407             /* Get j neighbor index, and coordinate index */
 408             jnrA             = jjnr[jidx];
 409             jnrB             = jjnr[jidx+1];
 410             j_coord_offsetA  = DIM*jnrA;
 411             j_coord_offsetB  = DIM*jnrB;
 412
 413             /* load j atom coordinates */
 414             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 415                                               &jx0,&jy0,&jz0);
 416
 417             /* Calculate displacement vector */
 418             dx00             = _mm_sub_pd(ix0,jx0);
 419             dy00             = _mm_sub_pd(iy0,jy0);
 420             dz00             = _mm_sub_pd(iz0,jz0);
 421
 422             /* Calculate squared distance and things based on it */
 423             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 424
 425             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 426
 427             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 428
 429             /* Load parameters for j particles */
 430             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 431             vdwjidx0A        = 2*vdwtype[jnrA+0];
 432             vdwjidx0B        = 2*vdwtype[jnrB+0];
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             /* Compute parameters for interactions between i and j atoms */
 439             qq00             = _mm_mul_pd(iq0,jq0);
 440             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 441                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 442
 443             /* REACTION-FIELD ELECTROSTATICS */
 444             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 445
 446             /* LENNARD-JONES DISPERSION/REPULSION */
 447
 448             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 449             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 450
 451             fscal            = _mm_add_pd(felec,fvdw);
 452
 453             /* Update vectorial force */
 454             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 455             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 456             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 457
 458             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 459                                                    _mm_mul_pd(dx00,fscal),
 460                                                    _mm_mul_pd(dy00,fscal),
 461                                                    _mm_mul_pd(dz00,fscal));
 462
 463             /* Inner loop uses 37 flops */
 464         }
 465
 466         if(jidx<j_index_end)
 467         {
 468
 469             jnrA             = jjnr[jidx];
 470             j_coord_offsetA  = DIM*jnrA;
 471
 472             /* load j atom coordinates */
 473             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 474                                               &jx0,&jy0,&jz0);
 475
 476             /* Calculate displacement vector */
 477             dx00             = _mm_sub_pd(ix0,jx0);
 478             dy00             = _mm_sub_pd(iy0,jy0);
 479             dz00             = _mm_sub_pd(iz0,jz0);
 480
 481             /* Calculate squared distance and things based on it */
 482             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 483
 484             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 485
 486             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 487
 488             /* Load parameters for j particles */
 489             jq0              = _mm_load_sd(charge+jnrA+0);
 490             vdwjidx0A        = 2*vdwtype[jnrA+0];
 491
 492             /**************************
 493              * CALCULATE INTERACTIONS *
 494              **************************/
 495
 496             /* Compute parameters for interactions between i and j atoms */
 497             qq00             = _mm_mul_pd(iq0,jq0);
 498             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 499
 500             /* REACTION-FIELD ELECTROSTATICS */
 501             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 502
 503             /* LENNARD-JONES DISPERSION/REPULSION */
 504
 505             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 506             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 507
 508             fscal            = _mm_add_pd(felec,fvdw);
 509
 510             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 511
 512             /* Update vectorial force */
 513             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 514             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 515             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 516
 517             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 518                                                    _mm_mul_pd(dx00,fscal),
 519                                                    _mm_mul_pd(dy00,fscal),
 520                                                    _mm_mul_pd(dz00,fscal));
 521
 522             /* Inner loop uses 37 flops */
 523         }
 524
 525         /* End of innermost loop */
 526
 527         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 528                                               f+i_coord_offset,fshift+i_shift_offset);
 529
 530         /* Increment number of inner iterations */
 531         inneriter                  += j_index_end - j_index_start;
 532
 533         /* Outer loop uses 7 flops */
 534     }
 535
 536     /* Increment number of outer iterations */
 537     outeriter        += nri;
 538
 539     /* Update outer/inner flops */
 540
 541     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);
 542 }