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, 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.
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  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_sse4_1_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_sse4_1_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwjidx0A,vdwjidx0B;
  83     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  84     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  86     real             *charge;
  87     int              nvdwtype;
  88     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  89     int              *vdwtype;
  90     real             *vdwparam;
  91     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  92     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  93     __m128d          dummy_mask,cutoff_mask;
  94     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  95     __m128d          one     = _mm_set1_pd(1.0);
  96     __m128d          two     = _mm_set1_pd(2.0);
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = _mm_set1_pd(fr->epsfac);
 109     charge           = mdatoms->chargeA;
 110     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_sub_pd( _mm_mul_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             /* Calculate temporary vectorial force */
 210             tx               = _mm_mul_pd(fscal,dx00);
 211             ty               = _mm_mul_pd(fscal,dy00);
 212             tz               = _mm_mul_pd(fscal,dz00);
 213
 214             /* Update vectorial force */
 215             fix0             = _mm_add_pd(fix0,tx);
 216             fiy0             = _mm_add_pd(fiy0,ty);
 217             fiz0             = _mm_add_pd(fiz0,tz);
 218
 219             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 220
 221             /* Inner loop uses 40 flops */
 222         }
 223
 224         if(jidx<j_index_end)
 225         {
 226
 227             jnrA             = jjnr[jidx];
 228             j_coord_offsetA  = DIM*jnrA;
 229
 230             /* load j atom coordinates */
 231             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 232                                               &jx0,&jy0,&jz0);
 233
 234             /* Calculate displacement vector */
 235             dx00             = _mm_sub_pd(ix0,jx0);
 236             dy00             = _mm_sub_pd(iy0,jy0);
 237             dz00             = _mm_sub_pd(iz0,jz0);
 238
 239             /* Calculate squared distance and things based on it */
 240             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 241
 242             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 243
 244             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 245
 246             /* Load parameters for j particles */
 247             jq0              = _mm_load_sd(charge+jnrA+0);
 248             vdwjidx0A        = 2*vdwtype[jnrA+0];
 249
 250             /**************************
 251              * CALCULATE INTERACTIONS *
 252              **************************/
 253
 254             /* Compute parameters for interactions between i and j atoms */
 255             qq00             = _mm_mul_pd(iq0,jq0);
 256             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 257
 258             /* COULOMB ELECTROSTATICS */
 259             velec            = _mm_mul_pd(qq00,rinv00);
 260             felec            = _mm_mul_pd(velec,rinvsq00);
 261
 262             /* LENNARD-JONES DISPERSION/REPULSION */
 263
 264             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 265             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 266             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 267             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 268             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 269
 270             /* Update potential sum for this i atom from the interaction with this j atom. */
 271             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 272             velecsum         = _mm_add_pd(velecsum,velec);
 273             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 274             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 275
 276             fscal            = _mm_add_pd(felec,fvdw);
 277
 278             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 279
 280             /* Calculate temporary vectorial force */
 281             tx               = _mm_mul_pd(fscal,dx00);
 282             ty               = _mm_mul_pd(fscal,dy00);
 283             tz               = _mm_mul_pd(fscal,dz00);
 284
 285             /* Update vectorial force */
 286             fix0             = _mm_add_pd(fix0,tx);
 287             fiy0             = _mm_add_pd(fiy0,ty);
 288             fiz0             = _mm_add_pd(fiz0,tz);
 289
 290             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 291
 292             /* Inner loop uses 40 flops */
 293         }
 294
 295         /* End of innermost loop */
 296
 297         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 298                                               f+i_coord_offset,fshift+i_shift_offset);
 299
 300         ggid                        = gid[iidx];
 301         /* Update potential energies */
 302         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 303         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 304
 305         /* Increment number of inner iterations */
 306         inneriter                  += j_index_end - j_index_start;
 307
 308         /* Outer loop uses 9 flops */
 309     }
 310
 311     /* Increment number of outer iterations */
 312     outeriter        += nri;
 313
 314     /* Update outer/inner flops */
 315
 316     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*40);
 317 }
 318 /*
 319  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sse4_1_double
 320  * Electrostatics interaction: Coulomb
 321  * VdW interaction:            LennardJones
 322  * Geometry:                   Particle-Particle
 323  * Calculate force/pot:        Force
 324  */
 325 void
 326 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sse4_1_double
 327                     (t_nblist                    * gmx_restrict       nlist,
 328                      rvec                        * gmx_restrict          xx,
 329                      rvec                        * gmx_restrict          ff,
 330                      t_forcerec                  * gmx_restrict          fr,
 331                      t_mdatoms                   * gmx_restrict     mdatoms,
 332                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 333                      t_nrnb                      * gmx_restrict        nrnb)
 334 {
 335     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 336      * just 0 for non-waters.
 337      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 338      * jnr indices corresponding to data put in the four positions in the SIMD register.
 339      */
 340     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 341     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 342     int              jnrA,jnrB;
 343     int              j_coord_offsetA,j_coord_offsetB;
 344     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 345     real             rcutoff_scalar;
 346     real             *shiftvec,*fshift,*x,*f;
 347     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 348     int              vdwioffset0;
 349     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 350     int              vdwjidx0A,vdwjidx0B;
 351     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 352     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 353     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 354     real             *charge;
 355     int              nvdwtype;
 356     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 357     int              *vdwtype;
 358     real             *vdwparam;
 359     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 360     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 361     __m128d          dummy_mask,cutoff_mask;
 362     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 363     __m128d          one     = _mm_set1_pd(1.0);
 364     __m128d          two     = _mm_set1_pd(2.0);
 365     x                = xx[0];
 366     f                = ff[0];
 367
 368     nri              = nlist->nri;
 369     iinr             = nlist->iinr;
 370     jindex           = nlist->jindex;
 371     jjnr             = nlist->jjnr;
 372     shiftidx         = nlist->shift;
 373     gid              = nlist->gid;
 374     shiftvec         = fr->shift_vec[0];
 375     fshift           = fr->fshift[0];
 376     facel            = _mm_set1_pd(fr->epsfac);
 377     charge           = mdatoms->chargeA;
 378     nvdwtype         = fr->ntype;
 379     vdwparam         = fr->nbfp;
 380     vdwtype          = mdatoms->typeA;
 381
 382     /* Avoid stupid compiler warnings */
 383     jnrA = jnrB = 0;
 384     j_coord_offsetA = 0;
 385     j_coord_offsetB = 0;
 386
 387     outeriter        = 0;
 388     inneriter        = 0;
 389
 390     /* Start outer loop over neighborlists */
 391     for(iidx=0; iidx<nri; iidx++)
 392     {
 393         /* Load shift vector for this list */
 394         i_shift_offset   = DIM*shiftidx[iidx];
 395
 396         /* Load limits for loop over neighbors */
 397         j_index_start    = jindex[iidx];
 398         j_index_end      = jindex[iidx+1];
 399
 400         /* Get outer coordinate index */
 401         inr              = iinr[iidx];
 402         i_coord_offset   = DIM*inr;
 403
 404         /* Load i particle coords and add shift vector */
 405         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 406
 407         fix0             = _mm_setzero_pd();
 408         fiy0             = _mm_setzero_pd();
 409         fiz0             = _mm_setzero_pd();
 410
 411         /* Load parameters for i particles */
 412         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 413         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 414
 415         /* Start inner kernel loop */
 416         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 417         {
 418
 419             /* Get j neighbor index, and coordinate index */
 420             jnrA             = jjnr[jidx];
 421             jnrB             = jjnr[jidx+1];
 422             j_coord_offsetA  = DIM*jnrA;
 423             j_coord_offsetB  = DIM*jnrB;
 424
 425             /* load j atom coordinates */
 426             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 427                                               &jx0,&jy0,&jz0);
 428
 429             /* Calculate displacement vector */
 430             dx00             = _mm_sub_pd(ix0,jx0);
 431             dy00             = _mm_sub_pd(iy0,jy0);
 432             dz00             = _mm_sub_pd(iz0,jz0);
 433
 434             /* Calculate squared distance and things based on it */
 435             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 436
 437             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 438
 439             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 440
 441             /* Load parameters for j particles */
 442             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 443             vdwjidx0A        = 2*vdwtype[jnrA+0];
 444             vdwjidx0B        = 2*vdwtype[jnrB+0];
 445
 446             /**************************
 447              * CALCULATE INTERACTIONS *
 448              **************************/
 449
 450             /* Compute parameters for interactions between i and j atoms */
 451             qq00             = _mm_mul_pd(iq0,jq0);
 452             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 453                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 454
 455             /* COULOMB ELECTROSTATICS */
 456             velec            = _mm_mul_pd(qq00,rinv00);
 457             felec            = _mm_mul_pd(velec,rinvsq00);
 458
 459             /* LENNARD-JONES DISPERSION/REPULSION */
 460
 461             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 462             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 463
 464             fscal            = _mm_add_pd(felec,fvdw);
 465
 466             /* Calculate temporary vectorial force */
 467             tx               = _mm_mul_pd(fscal,dx00);
 468             ty               = _mm_mul_pd(fscal,dy00);
 469             tz               = _mm_mul_pd(fscal,dz00);
 470
 471             /* Update vectorial force */
 472             fix0             = _mm_add_pd(fix0,tx);
 473             fiy0             = _mm_add_pd(fiy0,ty);
 474             fiz0             = _mm_add_pd(fiz0,tz);
 475
 476             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 477
 478             /* Inner loop uses 34 flops */
 479         }
 480
 481         if(jidx<j_index_end)
 482         {
 483
 484             jnrA             = jjnr[jidx];
 485             j_coord_offsetA  = DIM*jnrA;
 486
 487             /* load j atom coordinates */
 488             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 489                                               &jx0,&jy0,&jz0);
 490
 491             /* Calculate displacement vector */
 492             dx00             = _mm_sub_pd(ix0,jx0);
 493             dy00             = _mm_sub_pd(iy0,jy0);
 494             dz00             = _mm_sub_pd(iz0,jz0);
 495
 496             /* Calculate squared distance and things based on it */
 497             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 498
 499             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 500
 501             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 502
 503             /* Load parameters for j particles */
 504             jq0              = _mm_load_sd(charge+jnrA+0);
 505             vdwjidx0A        = 2*vdwtype[jnrA+0];
 506
 507             /**************************
 508              * CALCULATE INTERACTIONS *
 509              **************************/
 510
 511             /* Compute parameters for interactions between i and j atoms */
 512             qq00             = _mm_mul_pd(iq0,jq0);
 513             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 514
 515             /* COULOMB ELECTROSTATICS */
 516             velec            = _mm_mul_pd(qq00,rinv00);
 517             felec            = _mm_mul_pd(velec,rinvsq00);
 518
 519             /* LENNARD-JONES DISPERSION/REPULSION */
 520
 521             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 522             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 523
 524             fscal            = _mm_add_pd(felec,fvdw);
 525
 526             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 527
 528             /* Calculate temporary vectorial force */
 529             tx               = _mm_mul_pd(fscal,dx00);
 530             ty               = _mm_mul_pd(fscal,dy00);
 531             tz               = _mm_mul_pd(fscal,dz00);
 532
 533             /* Update vectorial force */
 534             fix0             = _mm_add_pd(fix0,tx);
 535             fiy0             = _mm_add_pd(fiy0,ty);
 536             fiz0             = _mm_add_pd(fiz0,tz);
 537
 538             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 539
 540             /* Inner loop uses 34 flops */
 541         }
 542
 543         /* End of innermost loop */
 544
 545         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 546                                               f+i_coord_offset,fshift+i_shift_offset);
 547
 548         /* Increment number of inner iterations */
 549         inneriter                  += j_index_end - j_index_start;
 550
 551         /* Outer loop uses 7 flops */
 552     }
 553
 554     /* Increment number of outer iterations */
 555     outeriter        += nri;
 556
 557     /* Update outer/inner flops */
 558
 559     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);
 560 }