src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecCoul_VdwLJ_GeomP1P1_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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 sse4_1_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/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse4_1_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_sse4_1_double
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_sse4_1_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwjidx0A,vdwjidx0B;
  82     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  83     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  84     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     int              nvdwtype;
  87     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  90     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  91     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  92     __m128d          dummy_mask,cutoff_mask;
  93     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  94     __m128d          one     = _mm_set1_pd(1.0);
  95     __m128d          two     = _mm_set1_pd(2.0);
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     facel            = _mm_set1_pd(fr->ic->epsfac);
 108     charge           = mdatoms->chargeA;
 109     nvdwtype         = fr->ntype;
 110     vdwparam         = fr->nbfp;
 111     vdwtype          = mdatoms->typeA;
 112
 113     /* Avoid stupid compiler warnings */
 114     jnrA = jnrB = 0;
 115     j_coord_offsetA = 0;
 116     j_coord_offsetB = 0;
 117
 118     outeriter        = 0;
 119     inneriter        = 0;
 120
 121     /* Start outer loop over neighborlists */
 122     for(iidx=0; iidx<nri; iidx++)
 123     {
 124         /* Load shift vector for this list */
 125         i_shift_offset   = DIM*shiftidx[iidx];
 126
 127         /* Load limits for loop over neighbors */
 128         j_index_start    = jindex[iidx];
 129         j_index_end      = jindex[iidx+1];
 130
 131         /* Get outer coordinate index */
 132         inr              = iinr[iidx];
 133         i_coord_offset   = DIM*inr;
 134
 135         /* Load i particle coords and add shift vector */
 136         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 137
 138         fix0             = _mm_setzero_pd();
 139         fiy0             = _mm_setzero_pd();
 140         fiz0             = _mm_setzero_pd();
 141
 142         /* Load parameters for i particles */
 143         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 144         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 145
 146         /* Reset potential sums */
 147         velecsum         = _mm_setzero_pd();
 148         vvdwsum          = _mm_setzero_pd();
 149
 150         /* Start inner kernel loop */
 151         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 152         {
 153
 154             /* Get j neighbor index, and coordinate index */
 155             jnrA             = jjnr[jidx];
 156             jnrB             = jjnr[jidx+1];
 157             j_coord_offsetA  = DIM*jnrA;
 158             j_coord_offsetB  = DIM*jnrB;
 159
 160             /* load j atom coordinates */
 161             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 162                                               &jx0,&jy0,&jz0);
 163
 164             /* Calculate displacement vector */
 165             dx00             = _mm_sub_pd(ix0,jx0);
 166             dy00             = _mm_sub_pd(iy0,jy0);
 167             dz00             = _mm_sub_pd(iz0,jz0);
 168
 169             /* Calculate squared distance and things based on it */
 170             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 171
 172             rinv00           = sse41_invsqrt_d(rsq00);
 173
 174             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 175
 176             /* Load parameters for j particles */
 177             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 178             vdwjidx0A        = 2*vdwtype[jnrA+0];
 179             vdwjidx0B        = 2*vdwtype[jnrB+0];
 180
 181             /**************************
 182              * CALCULATE INTERACTIONS *
 183              **************************/
 184
 185             /* Compute parameters for interactions between i and j atoms */
 186             qq00             = _mm_mul_pd(iq0,jq0);
 187             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 188                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 189
 190             /* COULOMB ELECTROSTATICS */
 191             velec            = _mm_mul_pd(qq00,rinv00);
 192             felec            = _mm_mul_pd(velec,rinvsq00);
 193
 194             /* LENNARD-JONES DISPERSION/REPULSION */
 195
 196             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 197             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 198             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 199             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 200             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 201
 202             /* Update potential sum for this i atom from the interaction with this j atom. */
 203             velecsum         = _mm_add_pd(velecsum,velec);
 204             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 205
 206             fscal            = _mm_add_pd(felec,fvdw);
 207
 208             /* Calculate temporary vectorial force */
 209             tx               = _mm_mul_pd(fscal,dx00);
 210             ty               = _mm_mul_pd(fscal,dy00);
 211             tz               = _mm_mul_pd(fscal,dz00);
 212
 213             /* Update vectorial force */
 214             fix0             = _mm_add_pd(fix0,tx);
 215             fiy0             = _mm_add_pd(fiy0,ty);
 216             fiz0             = _mm_add_pd(fiz0,tz);
 217
 218             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 219
 220             /* Inner loop uses 40 flops */
 221         }
 222
 223         if(jidx<j_index_end)
 224         {
 225
 226             jnrA             = jjnr[jidx];
 227             j_coord_offsetA  = DIM*jnrA;
 228
 229             /* load j atom coordinates */
 230             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 231                                               &jx0,&jy0,&jz0);
 232
 233             /* Calculate displacement vector */
 234             dx00             = _mm_sub_pd(ix0,jx0);
 235             dy00             = _mm_sub_pd(iy0,jy0);
 236             dz00             = _mm_sub_pd(iz0,jz0);
 237
 238             /* Calculate squared distance and things based on it */
 239             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 240
 241             rinv00           = sse41_invsqrt_d(rsq00);
 242
 243             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 244
 245             /* Load parameters for j particles */
 246             jq0              = _mm_load_sd(charge+jnrA+0);
 247             vdwjidx0A        = 2*vdwtype[jnrA+0];
 248
 249             /**************************
 250              * CALCULATE INTERACTIONS *
 251              **************************/
 252
 253             /* Compute parameters for interactions between i and j atoms */
 254             qq00             = _mm_mul_pd(iq0,jq0);
 255             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 256
 257             /* COULOMB ELECTROSTATICS */
 258             velec            = _mm_mul_pd(qq00,rinv00);
 259             felec            = _mm_mul_pd(velec,rinvsq00);
 260
 261             /* LENNARD-JONES DISPERSION/REPULSION */
 262
 263             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 264             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 265             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 266             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 267             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 268
 269             /* Update potential sum for this i atom from the interaction with this j atom. */
 270             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 271             velecsum         = _mm_add_pd(velecsum,velec);
 272             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 273             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 274
 275             fscal            = _mm_add_pd(felec,fvdw);
 276
 277             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 278
 279             /* Calculate temporary vectorial force */
 280             tx               = _mm_mul_pd(fscal,dx00);
 281             ty               = _mm_mul_pd(fscal,dy00);
 282             tz               = _mm_mul_pd(fscal,dz00);
 283
 284             /* Update vectorial force */
 285             fix0             = _mm_add_pd(fix0,tx);
 286             fiy0             = _mm_add_pd(fiy0,ty);
 287             fiz0             = _mm_add_pd(fiz0,tz);
 288
 289             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 290
 291             /* Inner loop uses 40 flops */
 292         }
 293
 294         /* End of innermost loop */
 295
 296         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 297                                               f+i_coord_offset,fshift+i_shift_offset);
 298
 299         ggid                        = gid[iidx];
 300         /* Update potential energies */
 301         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 302         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 303
 304         /* Increment number of inner iterations */
 305         inneriter                  += j_index_end - j_index_start;
 306
 307         /* Outer loop uses 9 flops */
 308     }
 309
 310     /* Increment number of outer iterations */
 311     outeriter        += nri;
 312
 313     /* Update outer/inner flops */
 314
 315     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*40);
 316 }
 317 /*
 318  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sse4_1_double
 319  * Electrostatics interaction: Coulomb
 320  * VdW interaction:            LennardJones
 321  * Geometry:                   Particle-Particle
 322  * Calculate force/pot:        Force
 323  */
 324 void
 325 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sse4_1_double
 326                     (t_nblist                    * gmx_restrict       nlist,
 327                      rvec                        * gmx_restrict          xx,
 328                      rvec                        * gmx_restrict          ff,
 329                      struct t_forcerec           * gmx_restrict          fr,
 330                      t_mdatoms                   * gmx_restrict     mdatoms,
 331                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 332                      t_nrnb                      * gmx_restrict        nrnb)
 333 {
 334     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 335      * just 0 for non-waters.
 336      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 337      * jnr indices corresponding to data put in the four positions in the SIMD register.
 338      */
 339     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 340     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 341     int              jnrA,jnrB;
 342     int              j_coord_offsetA,j_coord_offsetB;
 343     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 344     real             rcutoff_scalar;
 345     real             *shiftvec,*fshift,*x,*f;
 346     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 347     int              vdwioffset0;
 348     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 349     int              vdwjidx0A,vdwjidx0B;
 350     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 351     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 352     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 353     real             *charge;
 354     int              nvdwtype;
 355     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 356     int              *vdwtype;
 357     real             *vdwparam;
 358     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 359     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 360     __m128d          dummy_mask,cutoff_mask;
 361     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 362     __m128d          one     = _mm_set1_pd(1.0);
 363     __m128d          two     = _mm_set1_pd(2.0);
 364     x                = xx[0];
 365     f                = ff[0];
 366
 367     nri              = nlist->nri;
 368     iinr             = nlist->iinr;
 369     jindex           = nlist->jindex;
 370     jjnr             = nlist->jjnr;
 371     shiftidx         = nlist->shift;
 372     gid              = nlist->gid;
 373     shiftvec         = fr->shift_vec[0];
 374     fshift           = fr->fshift[0];
 375     facel            = _mm_set1_pd(fr->ic->epsfac);
 376     charge           = mdatoms->chargeA;
 377     nvdwtype         = fr->ntype;
 378     vdwparam         = fr->nbfp;
 379     vdwtype          = mdatoms->typeA;
 380
 381     /* Avoid stupid compiler warnings */
 382     jnrA = jnrB = 0;
 383     j_coord_offsetA = 0;
 384     j_coord_offsetB = 0;
 385
 386     outeriter        = 0;
 387     inneriter        = 0;
 388
 389     /* Start outer loop over neighborlists */
 390     for(iidx=0; iidx<nri; iidx++)
 391     {
 392         /* Load shift vector for this list */
 393         i_shift_offset   = DIM*shiftidx[iidx];
 394
 395         /* Load limits for loop over neighbors */
 396         j_index_start    = jindex[iidx];
 397         j_index_end      = jindex[iidx+1];
 398
 399         /* Get outer coordinate index */
 400         inr              = iinr[iidx];
 401         i_coord_offset   = DIM*inr;
 402
 403         /* Load i particle coords and add shift vector */
 404         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 405
 406         fix0             = _mm_setzero_pd();
 407         fiy0             = _mm_setzero_pd();
 408         fiz0             = _mm_setzero_pd();
 409
 410         /* Load parameters for i particles */
 411         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 412         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 413
 414         /* Start inner kernel loop */
 415         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 416         {
 417
 418             /* Get j neighbor index, and coordinate index */
 419             jnrA             = jjnr[jidx];
 420             jnrB             = jjnr[jidx+1];
 421             j_coord_offsetA  = DIM*jnrA;
 422             j_coord_offsetB  = DIM*jnrB;
 423
 424             /* load j atom coordinates */
 425             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 426                                               &jx0,&jy0,&jz0);
 427
 428             /* Calculate displacement vector */
 429             dx00             = _mm_sub_pd(ix0,jx0);
 430             dy00             = _mm_sub_pd(iy0,jy0);
 431             dz00             = _mm_sub_pd(iz0,jz0);
 432
 433             /* Calculate squared distance and things based on it */
 434             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 435
 436             rinv00           = sse41_invsqrt_d(rsq00);
 437
 438             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 439
 440             /* Load parameters for j particles */
 441             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 442             vdwjidx0A        = 2*vdwtype[jnrA+0];
 443             vdwjidx0B        = 2*vdwtype[jnrB+0];
 444
 445             /**************************
 446              * CALCULATE INTERACTIONS *
 447              **************************/
 448
 449             /* Compute parameters for interactions between i and j atoms */
 450             qq00             = _mm_mul_pd(iq0,jq0);
 451             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 452                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 453
 454             /* COULOMB ELECTROSTATICS */
 455             velec            = _mm_mul_pd(qq00,rinv00);
 456             felec            = _mm_mul_pd(velec,rinvsq00);
 457
 458             /* LENNARD-JONES DISPERSION/REPULSION */
 459
 460             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 461             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 462
 463             fscal            = _mm_add_pd(felec,fvdw);
 464
 465             /* Calculate temporary vectorial force */
 466             tx               = _mm_mul_pd(fscal,dx00);
 467             ty               = _mm_mul_pd(fscal,dy00);
 468             tz               = _mm_mul_pd(fscal,dz00);
 469
 470             /* Update vectorial force */
 471             fix0             = _mm_add_pd(fix0,tx);
 472             fiy0             = _mm_add_pd(fiy0,ty);
 473             fiz0             = _mm_add_pd(fiz0,tz);
 474
 475             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 476
 477             /* Inner loop uses 34 flops */
 478         }
 479
 480         if(jidx<j_index_end)
 481         {
 482
 483             jnrA             = jjnr[jidx];
 484             j_coord_offsetA  = DIM*jnrA;
 485
 486             /* load j atom coordinates */
 487             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 488                                               &jx0,&jy0,&jz0);
 489
 490             /* Calculate displacement vector */
 491             dx00             = _mm_sub_pd(ix0,jx0);
 492             dy00             = _mm_sub_pd(iy0,jy0);
 493             dz00             = _mm_sub_pd(iz0,jz0);
 494
 495             /* Calculate squared distance and things based on it */
 496             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 497
 498             rinv00           = sse41_invsqrt_d(rsq00);
 499
 500             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 501
 502             /* Load parameters for j particles */
 503             jq0              = _mm_load_sd(charge+jnrA+0);
 504             vdwjidx0A        = 2*vdwtype[jnrA+0];
 505
 506             /**************************
 507              * CALCULATE INTERACTIONS *
 508              **************************/
 509
 510             /* Compute parameters for interactions between i and j atoms */
 511             qq00             = _mm_mul_pd(iq0,jq0);
 512             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 513
 514             /* COULOMB ELECTROSTATICS */
 515             velec            = _mm_mul_pd(qq00,rinv00);
 516             felec            = _mm_mul_pd(velec,rinvsq00);
 517
 518             /* LENNARD-JONES DISPERSION/REPULSION */
 519
 520             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 521             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 522
 523             fscal            = _mm_add_pd(felec,fvdw);
 524
 525             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 526
 527             /* Calculate temporary vectorial force */
 528             tx               = _mm_mul_pd(fscal,dx00);
 529             ty               = _mm_mul_pd(fscal,dy00);
 530             tz               = _mm_mul_pd(fscal,dz00);
 531
 532             /* Update vectorial force */
 533             fix0             = _mm_add_pd(fix0,tx);
 534             fiy0             = _mm_add_pd(fiy0,ty);
 535             fiz0             = _mm_add_pd(fiz0,tz);
 536
 537             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 538
 539             /* Inner loop uses 34 flops */
 540         }
 541
 542         /* End of innermost loop */
 543
 544         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 545                                               f+i_coord_offset,fshift+i_shift_offset);
 546
 547         /* Increment number of inner iterations */
 548         inneriter                  += j_index_end - j_index_start;
 549
 550         /* Outer loop uses 7 flops */
 551     }
 552
 553     /* Increment number of outer iterations */
 554     outeriter        += nri;
 555
 556     /* Update outer/inner flops */
 557
 558     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);
 559 }