src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRF_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, 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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_avx_128_fma_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_avx_128_fma_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwjidx0A,vdwjidx0B;
  85     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  86     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     int              nvdwtype;
  90     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  91     int              *vdwtype;
  92     real             *vdwparam;
  93     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  94     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  95     __m128d          dummy_mask,cutoff_mask;
  96     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  97     __m128d          one     = _mm_set1_pd(1.0);
  98     __m128d          two     = _mm_set1_pd(2.0);
  99     x                = xx[0];
 100     f                = ff[0];
 101
 102     nri              = nlist->nri;
 103     iinr             = nlist->iinr;
 104     jindex           = nlist->jindex;
 105     jjnr             = nlist->jjnr;
 106     shiftidx         = nlist->shift;
 107     gid              = nlist->gid;
 108     shiftvec         = fr->shift_vec[0];
 109     fshift           = fr->fshift[0];
 110     facel            = _mm_set1_pd(fr->epsfac);
 111     charge           = mdatoms->chargeA;
 112     krf              = _mm_set1_pd(fr->ic->k_rf);
 113     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 114     crf              = _mm_set1_pd(fr->ic->c_rf);
 115     nvdwtype         = fr->ntype;
 116     vdwparam         = fr->nbfp;
 117     vdwtype          = mdatoms->typeA;
 118
 119     /* Avoid stupid compiler warnings */
 120     jnrA = jnrB = 0;
 121     j_coord_offsetA = 0;
 122     j_coord_offsetB = 0;
 123
 124     outeriter        = 0;
 125     inneriter        = 0;
 126
 127     /* Start outer loop over neighborlists */
 128     for(iidx=0; iidx<nri; iidx++)
 129     {
 130         /* Load shift vector for this list */
 131         i_shift_offset   = DIM*shiftidx[iidx];
 132
 133         /* Load limits for loop over neighbors */
 134         j_index_start    = jindex[iidx];
 135         j_index_end      = jindex[iidx+1];
 136
 137         /* Get outer coordinate index */
 138         inr              = iinr[iidx];
 139         i_coord_offset   = DIM*inr;
 140
 141         /* Load i particle coords and add shift vector */
 142         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 143
 144         fix0             = _mm_setzero_pd();
 145         fiy0             = _mm_setzero_pd();
 146         fiz0             = _mm_setzero_pd();
 147
 148         /* Load parameters for i particles */
 149         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 150         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 151
 152         /* Reset potential sums */
 153         velecsum         = _mm_setzero_pd();
 154         vvdwsum          = _mm_setzero_pd();
 155
 156         /* Start inner kernel loop */
 157         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 158         {
 159
 160             /* Get j neighbor index, and coordinate index */
 161             jnrA             = jjnr[jidx];
 162             jnrB             = jjnr[jidx+1];
 163             j_coord_offsetA  = DIM*jnrA;
 164             j_coord_offsetB  = DIM*jnrB;
 165
 166             /* load j atom coordinates */
 167             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 168                                               &jx0,&jy0,&jz0);
 169
 170             /* Calculate displacement vector */
 171             dx00             = _mm_sub_pd(ix0,jx0);
 172             dy00             = _mm_sub_pd(iy0,jy0);
 173             dz00             = _mm_sub_pd(iz0,jz0);
 174
 175             /* Calculate squared distance and things based on it */
 176             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 177
 178             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 179
 180             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 181
 182             /* Load parameters for j particles */
 183             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 184             vdwjidx0A        = 2*vdwtype[jnrA+0];
 185             vdwjidx0B        = 2*vdwtype[jnrB+0];
 186
 187             /**************************
 188              * CALCULATE INTERACTIONS *
 189              **************************/
 190
 191             /* Compute parameters for interactions between i and j atoms */
 192             qq00             = _mm_mul_pd(iq0,jq0);
 193             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 194                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 195
 196             /* REACTION-FIELD ELECTROSTATICS */
 197             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 198             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 199
 200             /* LENNARD-JONES DISPERSION/REPULSION */
 201
 202             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 203             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 204             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 205             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 206             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 207
 208             /* Update potential sum for this i atom from the interaction with this j atom. */
 209             velecsum         = _mm_add_pd(velecsum,velec);
 210             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 211
 212             fscal            = _mm_add_pd(felec,fvdw);
 213
 214             /* Update vectorial force */
 215             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 216             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 217             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 218
 219             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 220                                                    _mm_mul_pd(dx00,fscal),
 221                                                    _mm_mul_pd(dy00,fscal),
 222                                                    _mm_mul_pd(dz00,fscal));
 223
 224             /* Inner loop uses 47 flops */
 225         }
 226
 227         if(jidx<j_index_end)
 228         {
 229
 230             jnrA             = jjnr[jidx];
 231             j_coord_offsetA  = DIM*jnrA;
 232
 233             /* load j atom coordinates */
 234             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 235                                               &jx0,&jy0,&jz0);
 236
 237             /* Calculate displacement vector */
 238             dx00             = _mm_sub_pd(ix0,jx0);
 239             dy00             = _mm_sub_pd(iy0,jy0);
 240             dz00             = _mm_sub_pd(iz0,jz0);
 241
 242             /* Calculate squared distance and things based on it */
 243             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 244
 245             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 246
 247             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 248
 249             /* Load parameters for j particles */
 250             jq0              = _mm_load_sd(charge+jnrA+0);
 251             vdwjidx0A        = 2*vdwtype[jnrA+0];
 252
 253             /**************************
 254              * CALCULATE INTERACTIONS *
 255              **************************/
 256
 257             /* Compute parameters for interactions between i and j atoms */
 258             qq00             = _mm_mul_pd(iq0,jq0);
 259             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 260
 261             /* REACTION-FIELD ELECTROSTATICS */
 262             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 263             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 264
 265             /* LENNARD-JONES DISPERSION/REPULSION */
 266
 267             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 268             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 269             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 270             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 271             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 272
 273             /* Update potential sum for this i atom from the interaction with this j atom. */
 274             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 275             velecsum         = _mm_add_pd(velecsum,velec);
 276             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 277             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 278
 279             fscal            = _mm_add_pd(felec,fvdw);
 280
 281             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 282
 283             /* Update vectorial force */
 284             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 285             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 286             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 287
 288             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 289                                                    _mm_mul_pd(dx00,fscal),
 290                                                    _mm_mul_pd(dy00,fscal),
 291                                                    _mm_mul_pd(dz00,fscal));
 292
 293             /* Inner loop uses 47 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*47);
 318 }
 319 /*
 320  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_128_fma_double
 321  * Electrostatics interaction: ReactionField
 322  * VdW interaction:            LennardJones
 323  * Geometry:                   Particle-Particle
 324  * Calculate force/pot:        Force
 325  */
 326 void
 327 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_128_fma_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     krf              = _mm_set1_pd(fr->ic->k_rf);
 380     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 381     crf              = _mm_set1_pd(fr->ic->c_rf);
 382     nvdwtype         = fr->ntype;
 383     vdwparam         = fr->nbfp;
 384     vdwtype          = mdatoms->typeA;
 385
 386     /* Avoid stupid compiler warnings */
 387     jnrA = jnrB = 0;
 388     j_coord_offsetA = 0;
 389     j_coord_offsetB = 0;
 390
 391     outeriter        = 0;
 392     inneriter        = 0;
 393
 394     /* Start outer loop over neighborlists */
 395     for(iidx=0; iidx<nri; iidx++)
 396     {
 397         /* Load shift vector for this list */
 398         i_shift_offset   = DIM*shiftidx[iidx];
 399
 400         /* Load limits for loop over neighbors */
 401         j_index_start    = jindex[iidx];
 402         j_index_end      = jindex[iidx+1];
 403
 404         /* Get outer coordinate index */
 405         inr              = iinr[iidx];
 406         i_coord_offset   = DIM*inr;
 407
 408         /* Load i particle coords and add shift vector */
 409         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 410
 411         fix0             = _mm_setzero_pd();
 412         fiy0             = _mm_setzero_pd();
 413         fiz0             = _mm_setzero_pd();
 414
 415         /* Load parameters for i particles */
 416         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 417         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 418
 419         /* Start inner kernel loop */
 420         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 421         {
 422
 423             /* Get j neighbor index, and coordinate index */
 424             jnrA             = jjnr[jidx];
 425             jnrB             = jjnr[jidx+1];
 426             j_coord_offsetA  = DIM*jnrA;
 427             j_coord_offsetB  = DIM*jnrB;
 428
 429             /* load j atom coordinates */
 430             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 431                                               &jx0,&jy0,&jz0);
 432
 433             /* Calculate displacement vector */
 434             dx00             = _mm_sub_pd(ix0,jx0);
 435             dy00             = _mm_sub_pd(iy0,jy0);
 436             dz00             = _mm_sub_pd(iz0,jz0);
 437
 438             /* Calculate squared distance and things based on it */
 439             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 440
 441             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 442
 443             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 444
 445             /* Load parameters for j particles */
 446             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 447             vdwjidx0A        = 2*vdwtype[jnrA+0];
 448             vdwjidx0B        = 2*vdwtype[jnrB+0];
 449
 450             /**************************
 451              * CALCULATE INTERACTIONS *
 452              **************************/
 453
 454             /* Compute parameters for interactions between i and j atoms */
 455             qq00             = _mm_mul_pd(iq0,jq0);
 456             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 457                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 458
 459             /* REACTION-FIELD ELECTROSTATICS */
 460             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 461
 462             /* LENNARD-JONES DISPERSION/REPULSION */
 463
 464             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 465             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 466
 467             fscal            = _mm_add_pd(felec,fvdw);
 468
 469             /* Update vectorial force */
 470             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 471             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 472             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 473
 474             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 475                                                    _mm_mul_pd(dx00,fscal),
 476                                                    _mm_mul_pd(dy00,fscal),
 477                                                    _mm_mul_pd(dz00,fscal));
 478
 479             /* Inner loop uses 37 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             /* REACTION-FIELD ELECTROSTATICS */
 517             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 518
 519             /* LENNARD-JONES DISPERSION/REPULSION */
 520
 521             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 522             fvdw             = _mm_mul_pd(_mm_msub_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             /* Update vectorial force */
 529             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 530             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 531             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 532
 533             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 534                                                    _mm_mul_pd(dx00,fscal),
 535                                                    _mm_mul_pd(dy00,fscal),
 536                                                    _mm_mul_pd(dz00,fscal));
 537
 538             /* Inner loop uses 37 flops */
 539         }
 540
 541         /* End of innermost loop */
 542
 543         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 544                                               f+i_coord_offset,fshift+i_shift_offset);
 545
 546         /* Increment number of inner iterations */
 547         inneriter                  += j_index_end - j_index_start;
 548
 549         /* Outer loop uses 7 flops */
 550     }
 551
 552     /* Increment number of outer iterations */
 553     outeriter        += nri;
 554
 555     /* Update outer/inner flops */
 556
 557     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);
 558 }