src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecCoul_VdwLJ_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_ElecCoul_VdwLJ_GeomP1P1_VF_sse2_double
  53  * Electrostatics interaction: Coulomb
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Particle-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecCoul_VdwLJ_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     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  87     real             *charge;
  88     int              nvdwtype;
  89     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  90     int              *vdwtype;
  91     real             *vdwparam;
  92     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  93     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  94     __m128d          dummy_mask,cutoff_mask;
  95     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  96     __m128d          one     = _mm_set1_pd(1.0);
  97     __m128d          two     = _mm_set1_pd(2.0);
  98     x                = xx[0];
  99     f                = ff[0];
 100
 101     nri              = nlist->nri;
 102     iinr             = nlist->iinr;
 103     jindex           = nlist->jindex;
 104     jjnr             = nlist->jjnr;
 105     shiftidx         = nlist->shift;
 106     gid              = nlist->gid;
 107     shiftvec         = fr->shift_vec[0];
 108     fshift           = fr->fshift[0];
 109     facel            = _mm_set1_pd(fr->epsfac);
 110     charge           = mdatoms->chargeA;
 111     nvdwtype         = fr->ntype;
 112     vdwparam         = fr->nbfp;
 113     vdwtype          = mdatoms->typeA;
 114
 115     /* Avoid stupid compiler warnings */
 116     jnrA = jnrB = 0;
 117     j_coord_offsetA = 0;
 118     j_coord_offsetB = 0;
 119
 120     outeriter        = 0;
 121     inneriter        = 0;
 122
 123     /* Start outer loop over neighborlists */
 124     for(iidx=0; iidx<nri; iidx++)
 125     {
 126         /* Load shift vector for this list */
 127         i_shift_offset   = DIM*shiftidx[iidx];
 128
 129         /* Load limits for loop over neighbors */
 130         j_index_start    = jindex[iidx];
 131         j_index_end      = jindex[iidx+1];
 132
 133         /* Get outer coordinate index */
 134         inr              = iinr[iidx];
 135         i_coord_offset   = DIM*inr;
 136
 137         /* Load i particle coords and add shift vector */
 138         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 139
 140         fix0             = _mm_setzero_pd();
 141         fiy0             = _mm_setzero_pd();
 142         fiz0             = _mm_setzero_pd();
 143
 144         /* Load parameters for i particles */
 145         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 146         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 147
 148         /* Reset potential sums */
 149         velecsum         = _mm_setzero_pd();
 150         vvdwsum          = _mm_setzero_pd();
 151
 152         /* Start inner kernel loop */
 153         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 154         {
 155
 156             /* Get j neighbor index, and coordinate index */
 157             jnrA             = jjnr[jidx];
 158             jnrB             = jjnr[jidx+1];
 159             j_coord_offsetA  = DIM*jnrA;
 160             j_coord_offsetB  = DIM*jnrB;
 161
 162             /* load j atom coordinates */
 163             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 164                                               &jx0,&jy0,&jz0);
 165
 166             /* Calculate displacement vector */
 167             dx00             = _mm_sub_pd(ix0,jx0);
 168             dy00             = _mm_sub_pd(iy0,jy0);
 169             dz00             = _mm_sub_pd(iz0,jz0);
 170
 171             /* Calculate squared distance and things based on it */
 172             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 173
 174             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 175
 176             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 177
 178             /* Load parameters for j particles */
 179             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 180             vdwjidx0A        = 2*vdwtype[jnrA+0];
 181             vdwjidx0B        = 2*vdwtype[jnrB+0];
 182
 183             /**************************
 184              * CALCULATE INTERACTIONS *
 185              **************************/
 186
 187             /* Compute parameters for interactions between i and j atoms */
 188             qq00             = _mm_mul_pd(iq0,jq0);
 189             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 190                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 191
 192             /* COULOMB ELECTROSTATICS */
 193             velec            = _mm_mul_pd(qq00,rinv00);
 194             felec            = _mm_mul_pd(velec,rinvsq00);
 195
 196             /* LENNARD-JONES DISPERSION/REPULSION */
 197
 198             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 199             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 200             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 201             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 202             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 203
 204             /* Update potential sum for this i atom from the interaction with this j atom. */
 205             velecsum         = _mm_add_pd(velecsum,velec);
 206             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 207
 208             fscal            = _mm_add_pd(felec,fvdw);
 209
 210             /* Calculate temporary vectorial force */
 211             tx               = _mm_mul_pd(fscal,dx00);
 212             ty               = _mm_mul_pd(fscal,dy00);
 213             tz               = _mm_mul_pd(fscal,dz00);
 214
 215             /* Update vectorial force */
 216             fix0             = _mm_add_pd(fix0,tx);
 217             fiy0             = _mm_add_pd(fiy0,ty);
 218             fiz0             = _mm_add_pd(fiz0,tz);
 219
 220             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 221
 222             /* Inner loop uses 40 flops */
 223         }
 224
 225         if(jidx<j_index_end)
 226         {
 227
 228             jnrA             = jjnr[jidx];
 229             j_coord_offsetA  = DIM*jnrA;
 230
 231             /* load j atom coordinates */
 232             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 233                                               &jx0,&jy0,&jz0);
 234
 235             /* Calculate displacement vector */
 236             dx00             = _mm_sub_pd(ix0,jx0);
 237             dy00             = _mm_sub_pd(iy0,jy0);
 238             dz00             = _mm_sub_pd(iz0,jz0);
 239
 240             /* Calculate squared distance and things based on it */
 241             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 242
 243             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 244
 245             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 246
 247             /* Load parameters for j particles */
 248             jq0              = _mm_load_sd(charge+jnrA+0);
 249             vdwjidx0A        = 2*vdwtype[jnrA+0];
 250
 251             /**************************
 252              * CALCULATE INTERACTIONS *
 253              **************************/
 254
 255             /* Compute parameters for interactions between i and j atoms */
 256             qq00             = _mm_mul_pd(iq0,jq0);
 257             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 258
 259             /* COULOMB ELECTROSTATICS */
 260             velec            = _mm_mul_pd(qq00,rinv00);
 261             felec            = _mm_mul_pd(velec,rinvsq00);
 262
 263             /* LENNARD-JONES DISPERSION/REPULSION */
 264
 265             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 266             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 267             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 268             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 269             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 270
 271             /* Update potential sum for this i atom from the interaction with this j atom. */
 272             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 273             velecsum         = _mm_add_pd(velecsum,velec);
 274             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 275             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 276
 277             fscal            = _mm_add_pd(felec,fvdw);
 278
 279             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 280
 281             /* Calculate temporary vectorial force */
 282             tx               = _mm_mul_pd(fscal,dx00);
 283             ty               = _mm_mul_pd(fscal,dy00);
 284             tz               = _mm_mul_pd(fscal,dz00);
 285
 286             /* Update vectorial force */
 287             fix0             = _mm_add_pd(fix0,tx);
 288             fiy0             = _mm_add_pd(fiy0,ty);
 289             fiz0             = _mm_add_pd(fiz0,tz);
 290
 291             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 292
 293             /* Inner loop uses 40 flops */
 294         }
 295
 296         /* End of innermost loop */
 297
 298         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 299                                               f+i_coord_offset,fshift+i_shift_offset);
 300
 301         ggid                        = gid[iidx];
 302         /* Update potential energies */
 303         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 304         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 305
 306         /* Increment number of inner iterations */
 307         inneriter                  += j_index_end - j_index_start;
 308
 309         /* Outer loop uses 9 flops */
 310     }
 311
 312     /* Increment number of outer iterations */
 313     outeriter        += nri;
 314
 315     /* Update outer/inner flops */
 316
 317     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*40);
 318 }
 319 /*
 320  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sse2_double
 321  * Electrostatics interaction: Coulomb
 322  * VdW interaction:            LennardJones
 323  * Geometry:                   Particle-Particle
 324  * Calculate force/pot:        Force
 325  */
 326 void
 327 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sse2_double
 328                     (t_nblist                    * gmx_restrict       nlist,
 329                      rvec                        * gmx_restrict          xx,
 330                      rvec                        * gmx_restrict          ff,
 331                      t_forcerec                  * gmx_restrict          fr,
 332                      t_mdatoms                   * gmx_restrict     mdatoms,
 333                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 334                      t_nrnb                      * gmx_restrict        nrnb)
 335 {
 336     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 337      * just 0 for non-waters.
 338      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 339      * jnr indices corresponding to data put in the four positions in the SIMD register.
 340      */
 341     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 342     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 343     int              jnrA,jnrB;
 344     int              j_coord_offsetA,j_coord_offsetB;
 345     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 346     real             rcutoff_scalar;
 347     real             *shiftvec,*fshift,*x,*f;
 348     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 349     int              vdwioffset0;
 350     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 351     int              vdwjidx0A,vdwjidx0B;
 352     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 353     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 354     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 355     real             *charge;
 356     int              nvdwtype;
 357     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 358     int              *vdwtype;
 359     real             *vdwparam;
 360     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 361     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 362     __m128d          dummy_mask,cutoff_mask;
 363     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 364     __m128d          one     = _mm_set1_pd(1.0);
 365     __m128d          two     = _mm_set1_pd(2.0);
 366     x                = xx[0];
 367     f                = ff[0];
 368
 369     nri              = nlist->nri;
 370     iinr             = nlist->iinr;
 371     jindex           = nlist->jindex;
 372     jjnr             = nlist->jjnr;
 373     shiftidx         = nlist->shift;
 374     gid              = nlist->gid;
 375     shiftvec         = fr->shift_vec[0];
 376     fshift           = fr->fshift[0];
 377     facel            = _mm_set1_pd(fr->epsfac);
 378     charge           = mdatoms->chargeA;
 379     nvdwtype         = fr->ntype;
 380     vdwparam         = fr->nbfp;
 381     vdwtype          = mdatoms->typeA;
 382
 383     /* Avoid stupid compiler warnings */
 384     jnrA = jnrB = 0;
 385     j_coord_offsetA = 0;
 386     j_coord_offsetB = 0;
 387
 388     outeriter        = 0;
 389     inneriter        = 0;
 390
 391     /* Start outer loop over neighborlists */
 392     for(iidx=0; iidx<nri; iidx++)
 393     {
 394         /* Load shift vector for this list */
 395         i_shift_offset   = DIM*shiftidx[iidx];
 396
 397         /* Load limits for loop over neighbors */
 398         j_index_start    = jindex[iidx];
 399         j_index_end      = jindex[iidx+1];
 400
 401         /* Get outer coordinate index */
 402         inr              = iinr[iidx];
 403         i_coord_offset   = DIM*inr;
 404
 405         /* Load i particle coords and add shift vector */
 406         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 407
 408         fix0             = _mm_setzero_pd();
 409         fiy0             = _mm_setzero_pd();
 410         fiz0             = _mm_setzero_pd();
 411
 412         /* Load parameters for i particles */
 413         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 414         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 415
 416         /* Start inner kernel loop */
 417         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 418         {
 419
 420             /* Get j neighbor index, and coordinate index */
 421             jnrA             = jjnr[jidx];
 422             jnrB             = jjnr[jidx+1];
 423             j_coord_offsetA  = DIM*jnrA;
 424             j_coord_offsetB  = DIM*jnrB;
 425
 426             /* load j atom coordinates */
 427             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 428                                               &jx0,&jy0,&jz0);
 429
 430             /* Calculate displacement vector */
 431             dx00             = _mm_sub_pd(ix0,jx0);
 432             dy00             = _mm_sub_pd(iy0,jy0);
 433             dz00             = _mm_sub_pd(iz0,jz0);
 434
 435             /* Calculate squared distance and things based on it */
 436             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 437
 438             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 439
 440             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 441
 442             /* Load parameters for j particles */
 443             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 444             vdwjidx0A        = 2*vdwtype[jnrA+0];
 445             vdwjidx0B        = 2*vdwtype[jnrB+0];
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             /* Compute parameters for interactions between i and j atoms */
 452             qq00             = _mm_mul_pd(iq0,jq0);
 453             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 454                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 455
 456             /* COULOMB ELECTROSTATICS */
 457             velec            = _mm_mul_pd(qq00,rinv00);
 458             felec            = _mm_mul_pd(velec,rinvsq00);
 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             fscal            = _mm_add_pd(felec,fvdw);
 466
 467             /* Calculate temporary vectorial force */
 468             tx               = _mm_mul_pd(fscal,dx00);
 469             ty               = _mm_mul_pd(fscal,dy00);
 470             tz               = _mm_mul_pd(fscal,dz00);
 471
 472             /* Update vectorial force */
 473             fix0             = _mm_add_pd(fix0,tx);
 474             fiy0             = _mm_add_pd(fiy0,ty);
 475             fiz0             = _mm_add_pd(fiz0,tz);
 476
 477             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 478
 479             /* Inner loop uses 34 flops */
 480         }
 481
 482         if(jidx<j_index_end)
 483         {
 484
 485             jnrA             = jjnr[jidx];
 486             j_coord_offsetA  = DIM*jnrA;
 487
 488             /* load j atom coordinates */
 489             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 490                                               &jx0,&jy0,&jz0);
 491
 492             /* Calculate displacement vector */
 493             dx00             = _mm_sub_pd(ix0,jx0);
 494             dy00             = _mm_sub_pd(iy0,jy0);
 495             dz00             = _mm_sub_pd(iz0,jz0);
 496
 497             /* Calculate squared distance and things based on it */
 498             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 499
 500             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 501
 502             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 503
 504             /* Load parameters for j particles */
 505             jq0              = _mm_load_sd(charge+jnrA+0);
 506             vdwjidx0A        = 2*vdwtype[jnrA+0];
 507
 508             /**************************
 509              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             /* Compute parameters for interactions between i and j atoms */
 513             qq00             = _mm_mul_pd(iq0,jq0);
 514             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 515
 516             /* COULOMB ELECTROSTATICS */
 517             velec            = _mm_mul_pd(qq00,rinv00);
 518             felec            = _mm_mul_pd(velec,rinvsq00);
 519
 520             /* LENNARD-JONES DISPERSION/REPULSION */
 521
 522             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 523             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 524
 525             fscal            = _mm_add_pd(felec,fvdw);
 526
 527             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 528
 529             /* Calculate temporary vectorial force */
 530             tx               = _mm_mul_pd(fscal,dx00);
 531             ty               = _mm_mul_pd(fscal,dy00);
 532             tz               = _mm_mul_pd(fscal,dz00);
 533
 534             /* Update vectorial force */
 535             fix0             = _mm_add_pd(fix0,tx);
 536             fiy0             = _mm_add_pd(fiy0,ty);
 537             fiz0             = _mm_add_pd(fiz0,tz);
 538
 539             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 540
 541             /* Inner loop uses 34 flops */
 542         }
 543
 544         /* End of innermost loop */
 545
 546         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 547                                               f+i_coord_offset,fshift+i_shift_offset);
 548
 549         /* Increment number of inner iterations */
 550         inneriter                  += j_index_end - j_index_start;
 551
 552         /* Outer loop uses 7 flops */
 553     }
 554
 555     /* Increment number of outer iterations */
 556     outeriter        += nri;
 557
 558     /* Update outer/inner flops */
 559
 560     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);
 561 }