src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecCoul_VdwLJ_GeomP1P1_avx_128_fma_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
   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
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  48 #include "kernelutil_x86_avx_128_fma_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_avx_128_fma_double
  52  * Electrostatics interaction: Coulomb
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_avx_128_fma_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     nvdwtype         = fr->ntype;
 111     vdwparam         = fr->nbfp;
 112     vdwtype          = mdatoms->typeA;
 113
 114     /* Avoid stupid compiler warnings */
 115     jnrA = jnrB = 0;
 116     j_coord_offsetA = 0;
 117     j_coord_offsetB = 0;
 118
 119     outeriter        = 0;
 120     inneriter        = 0;
 121
 122     /* Start outer loop over neighborlists */
 123     for(iidx=0; iidx<nri; iidx++)
 124     {
 125         /* Load shift vector for this list */
 126         i_shift_offset   = DIM*shiftidx[iidx];
 127
 128         /* Load limits for loop over neighbors */
 129         j_index_start    = jindex[iidx];
 130         j_index_end      = jindex[iidx+1];
 131
 132         /* Get outer coordinate index */
 133         inr              = iinr[iidx];
 134         i_coord_offset   = DIM*inr;
 135
 136         /* Load i particle coords and add shift vector */
 137         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 138
 139         fix0             = _mm_setzero_pd();
 140         fiy0             = _mm_setzero_pd();
 141         fiz0             = _mm_setzero_pd();
 142
 143         /* Load parameters for i particles */
 144         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 145         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 146
 147         /* Reset potential sums */
 148         velecsum         = _mm_setzero_pd();
 149         vvdwsum          = _mm_setzero_pd();
 150
 151         /* Start inner kernel loop */
 152         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 153         {
 154
 155             /* Get j neighbor index, and coordinate index */
 156             jnrA             = jjnr[jidx];
 157             jnrB             = jjnr[jidx+1];
 158             j_coord_offsetA  = DIM*jnrA;
 159             j_coord_offsetB  = DIM*jnrB;
 160
 161             /* load j atom coordinates */
 162             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 163                                               &jx0,&jy0,&jz0);
 164
 165             /* Calculate displacement vector */
 166             dx00             = _mm_sub_pd(ix0,jx0);
 167             dy00             = _mm_sub_pd(iy0,jy0);
 168             dz00             = _mm_sub_pd(iz0,jz0);
 169
 170             /* Calculate squared distance and things based on it */
 171             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 172
 173             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 174
 175             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 176
 177             /* Load parameters for j particles */
 178             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 179             vdwjidx0A        = 2*vdwtype[jnrA+0];
 180             vdwjidx0B        = 2*vdwtype[jnrB+0];
 181
 182             /**************************
 183              * CALCULATE INTERACTIONS *
 184              **************************/
 185
 186             /* Compute parameters for interactions between i and j atoms */
 187             qq00             = _mm_mul_pd(iq0,jq0);
 188             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 189                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 190
 191             /* COULOMB ELECTROSTATICS */
 192             velec            = _mm_mul_pd(qq00,rinv00);
 193             felec            = _mm_mul_pd(velec,rinvsq00);
 194
 195             /* LENNARD-JONES DISPERSION/REPULSION */
 196
 197             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 198             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 199             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 200             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 201             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 202
 203             /* Update potential sum for this i atom from the interaction with this j atom. */
 204             velecsum         = _mm_add_pd(velecsum,velec);
 205             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 206
 207             fscal            = _mm_add_pd(felec,fvdw);
 208
 209             /* Update vectorial force */
 210             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 211             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 212             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 213
 214             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 215                                                    _mm_mul_pd(dx00,fscal),
 216                                                    _mm_mul_pd(dy00,fscal),
 217                                                    _mm_mul_pd(dz00,fscal));
 218
 219             /* Inner loop uses 43 flops */
 220         }
 221
 222         if(jidx<j_index_end)
 223         {
 224
 225             jnrA             = jjnr[jidx];
 226             j_coord_offsetA  = DIM*jnrA;
 227
 228             /* load j atom coordinates */
 229             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 230                                               &jx0,&jy0,&jz0);
 231
 232             /* Calculate displacement vector */
 233             dx00             = _mm_sub_pd(ix0,jx0);
 234             dy00             = _mm_sub_pd(iy0,jy0);
 235             dz00             = _mm_sub_pd(iz0,jz0);
 236
 237             /* Calculate squared distance and things based on it */
 238             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 239
 240             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 241
 242             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 243
 244             /* Load parameters for j particles */
 245             jq0              = _mm_load_sd(charge+jnrA+0);
 246             vdwjidx0A        = 2*vdwtype[jnrA+0];
 247
 248             /**************************
 249              * CALCULATE INTERACTIONS *
 250              **************************/
 251
 252             /* Compute parameters for interactions between i and j atoms */
 253             qq00             = _mm_mul_pd(iq0,jq0);
 254             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 255
 256             /* COULOMB ELECTROSTATICS */
 257             velec            = _mm_mul_pd(qq00,rinv00);
 258             felec            = _mm_mul_pd(velec,rinvsq00);
 259
 260             /* LENNARD-JONES DISPERSION/REPULSION */
 261
 262             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 263             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 264             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 265             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 266             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 267
 268             /* Update potential sum for this i atom from the interaction with this j atom. */
 269             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 270             velecsum         = _mm_add_pd(velecsum,velec);
 271             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 272             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 273
 274             fscal            = _mm_add_pd(felec,fvdw);
 275
 276             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 277
 278             /* Update vectorial force */
 279             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 280             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 281             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 282
 283             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 284                                                    _mm_mul_pd(dx00,fscal),
 285                                                    _mm_mul_pd(dy00,fscal),
 286                                                    _mm_mul_pd(dz00,fscal));
 287
 288             /* Inner loop uses 43 flops */
 289         }
 290
 291         /* End of innermost loop */
 292
 293         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 294                                               f+i_coord_offset,fshift+i_shift_offset);
 295
 296         ggid                        = gid[iidx];
 297         /* Update potential energies */
 298         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 299         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 300
 301         /* Increment number of inner iterations */
 302         inneriter                  += j_index_end - j_index_start;
 303
 304         /* Outer loop uses 9 flops */
 305     }
 306
 307     /* Increment number of outer iterations */
 308     outeriter        += nri;
 309
 310     /* Update outer/inner flops */
 311
 312     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*43);
 313 }
 314 /*
 315  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_128_fma_double
 316  * Electrostatics interaction: Coulomb
 317  * VdW interaction:            LennardJones
 318  * Geometry:                   Particle-Particle
 319  * Calculate force/pot:        Force
 320  */
 321 void
 322 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_128_fma_double
 323                     (t_nblist                    * gmx_restrict       nlist,
 324                      rvec                        * gmx_restrict          xx,
 325                      rvec                        * gmx_restrict          ff,
 326                      t_forcerec                  * gmx_restrict          fr,
 327                      t_mdatoms                   * gmx_restrict     mdatoms,
 328                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 329                      t_nrnb                      * gmx_restrict        nrnb)
 330 {
 331     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 332      * just 0 for non-waters.
 333      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 334      * jnr indices corresponding to data put in the four positions in the SIMD register.
 335      */
 336     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 337     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 338     int              jnrA,jnrB;
 339     int              j_coord_offsetA,j_coord_offsetB;
 340     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 341     real             rcutoff_scalar;
 342     real             *shiftvec,*fshift,*x,*f;
 343     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 344     int              vdwioffset0;
 345     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 346     int              vdwjidx0A,vdwjidx0B;
 347     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 348     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 349     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 350     real             *charge;
 351     int              nvdwtype;
 352     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 353     int              *vdwtype;
 354     real             *vdwparam;
 355     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 356     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 357     __m128d          dummy_mask,cutoff_mask;
 358     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 359     __m128d          one     = _mm_set1_pd(1.0);
 360     __m128d          two     = _mm_set1_pd(2.0);
 361     x                = xx[0];
 362     f                = ff[0];
 363
 364     nri              = nlist->nri;
 365     iinr             = nlist->iinr;
 366     jindex           = nlist->jindex;
 367     jjnr             = nlist->jjnr;
 368     shiftidx         = nlist->shift;
 369     gid              = nlist->gid;
 370     shiftvec         = fr->shift_vec[0];
 371     fshift           = fr->fshift[0];
 372     facel            = _mm_set1_pd(fr->epsfac);
 373     charge           = mdatoms->chargeA;
 374     nvdwtype         = fr->ntype;
 375     vdwparam         = fr->nbfp;
 376     vdwtype          = mdatoms->typeA;
 377
 378     /* Avoid stupid compiler warnings */
 379     jnrA = jnrB = 0;
 380     j_coord_offsetA = 0;
 381     j_coord_offsetB = 0;
 382
 383     outeriter        = 0;
 384     inneriter        = 0;
 385
 386     /* Start outer loop over neighborlists */
 387     for(iidx=0; iidx<nri; iidx++)
 388     {
 389         /* Load shift vector for this list */
 390         i_shift_offset   = DIM*shiftidx[iidx];
 391
 392         /* Load limits for loop over neighbors */
 393         j_index_start    = jindex[iidx];
 394         j_index_end      = jindex[iidx+1];
 395
 396         /* Get outer coordinate index */
 397         inr              = iinr[iidx];
 398         i_coord_offset   = DIM*inr;
 399
 400         /* Load i particle coords and add shift vector */
 401         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 402
 403         fix0             = _mm_setzero_pd();
 404         fiy0             = _mm_setzero_pd();
 405         fiz0             = _mm_setzero_pd();
 406
 407         /* Load parameters for i particles */
 408         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 409         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 410
 411         /* Start inner kernel loop */
 412         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 413         {
 414
 415             /* Get j neighbor index, and coordinate index */
 416             jnrA             = jjnr[jidx];
 417             jnrB             = jjnr[jidx+1];
 418             j_coord_offsetA  = DIM*jnrA;
 419             j_coord_offsetB  = DIM*jnrB;
 420
 421             /* load j atom coordinates */
 422             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 423                                               &jx0,&jy0,&jz0);
 424
 425             /* Calculate displacement vector */
 426             dx00             = _mm_sub_pd(ix0,jx0);
 427             dy00             = _mm_sub_pd(iy0,jy0);
 428             dz00             = _mm_sub_pd(iz0,jz0);
 429
 430             /* Calculate squared distance and things based on it */
 431             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 432
 433             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 434
 435             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 436
 437             /* Load parameters for j particles */
 438             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 439             vdwjidx0A        = 2*vdwtype[jnrA+0];
 440             vdwjidx0B        = 2*vdwtype[jnrB+0];
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             /* Compute parameters for interactions between i and j atoms */
 447             qq00             = _mm_mul_pd(iq0,jq0);
 448             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 449                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 450
 451             /* COULOMB ELECTROSTATICS */
 452             velec            = _mm_mul_pd(qq00,rinv00);
 453             felec            = _mm_mul_pd(velec,rinvsq00);
 454
 455             /* LENNARD-JONES DISPERSION/REPULSION */
 456
 457             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 458             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 459
 460             fscal            = _mm_add_pd(felec,fvdw);
 461
 462             /* Update vectorial force */
 463             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 464             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 465             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 466
 467             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 468                                                    _mm_mul_pd(dx00,fscal),
 469                                                    _mm_mul_pd(dy00,fscal),
 470                                                    _mm_mul_pd(dz00,fscal));
 471
 472             /* Inner loop uses 37 flops */
 473         }
 474
 475         if(jidx<j_index_end)
 476         {
 477
 478             jnrA             = jjnr[jidx];
 479             j_coord_offsetA  = DIM*jnrA;
 480
 481             /* load j atom coordinates */
 482             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 483                                               &jx0,&jy0,&jz0);
 484
 485             /* Calculate displacement vector */
 486             dx00             = _mm_sub_pd(ix0,jx0);
 487             dy00             = _mm_sub_pd(iy0,jy0);
 488             dz00             = _mm_sub_pd(iz0,jz0);
 489
 490             /* Calculate squared distance and things based on it */
 491             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 492
 493             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 494
 495             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 496
 497             /* Load parameters for j particles */
 498             jq0              = _mm_load_sd(charge+jnrA+0);
 499             vdwjidx0A        = 2*vdwtype[jnrA+0];
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             /* Compute parameters for interactions between i and j atoms */
 506             qq00             = _mm_mul_pd(iq0,jq0);
 507             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 508
 509             /* COULOMB ELECTROSTATICS */
 510             velec            = _mm_mul_pd(qq00,rinv00);
 511             felec            = _mm_mul_pd(velec,rinvsq00);
 512
 513             /* LENNARD-JONES DISPERSION/REPULSION */
 514
 515             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 516             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 517
 518             fscal            = _mm_add_pd(felec,fvdw);
 519
 520             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 521
 522             /* Update vectorial force */
 523             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 524             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 525             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 526
 527             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 528                                                    _mm_mul_pd(dx00,fscal),
 529                                                    _mm_mul_pd(dy00,fscal),
 530                                                    _mm_mul_pd(dz00,fscal));
 531
 532             /* Inner loop uses 37 flops */
 533         }
 534
 535         /* End of innermost loop */
 536
 537         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 538                                               f+i_coord_offset,fshift+i_shift_offset);
 539
 540         /* Increment number of inner iterations */
 541         inneriter                  += j_index_end - j_index_start;
 542
 543         /* Outer loop uses 7 flops */
 544     }
 545
 546     /* Increment number of outer iterations */
 547     outeriter        += nri;
 548
 549     /* Update outer/inner flops */
 550
 551     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);
 552 }