src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRF_VdwNone_GeomP1P1_avx_128_fma_single.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_single 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_avx_128_fma_single.h"
  48 #include "kernelutil_x86_avx_128_fma_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_VF_avx_128_fma_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            None
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwNone_GeomP1P1_VF_avx_128_fma_single
  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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  86     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  89     real             *charge;
  90     __m128           dummy_mask,cutoff_mask;
  91     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  92     __m128           one     = _mm_set1_ps(1.0);
  93     __m128           two     = _mm_set1_ps(2.0);
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = _mm_set1_ps(fr->epsfac);
 106     charge           = mdatoms->chargeA;
 107     krf              = _mm_set1_ps(fr->ic->k_rf);
 108     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 109     crf              = _mm_set1_ps(fr->ic->c_rf);
 110
 111     /* Avoid stupid compiler warnings */
 112     jnrA = jnrB = jnrC = jnrD = 0;
 113     j_coord_offsetA = 0;
 114     j_coord_offsetB = 0;
 115     j_coord_offsetC = 0;
 116     j_coord_offsetD = 0;
 117
 118     outeriter        = 0;
 119     inneriter        = 0;
 120
 121     for(iidx=0;iidx<4*DIM;iidx++)
 122     {
 123         scratch[iidx] = 0.0;
 124     }
 125
 126     /* Start outer loop over neighborlists */
 127     for(iidx=0; iidx<nri; iidx++)
 128     {
 129         /* Load shift vector for this list */
 130         i_shift_offset   = DIM*shiftidx[iidx];
 131
 132         /* Load limits for loop over neighbors */
 133         j_index_start    = jindex[iidx];
 134         j_index_end      = jindex[iidx+1];
 135
 136         /* Get outer coordinate index */
 137         inr              = iinr[iidx];
 138         i_coord_offset   = DIM*inr;
 139
 140         /* Load i particle coords and add shift vector */
 141         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 142
 143         fix0             = _mm_setzero_ps();
 144         fiy0             = _mm_setzero_ps();
 145         fiz0             = _mm_setzero_ps();
 146
 147         /* Load parameters for i particles */
 148         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 149
 150         /* Reset potential sums */
 151         velecsum         = _mm_setzero_ps();
 152
 153         /* Start inner kernel loop */
 154         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 155         {
 156
 157             /* Get j neighbor index, and coordinate index */
 158             jnrA             = jjnr[jidx];
 159             jnrB             = jjnr[jidx+1];
 160             jnrC             = jjnr[jidx+2];
 161             jnrD             = jjnr[jidx+3];
 162             j_coord_offsetA  = DIM*jnrA;
 163             j_coord_offsetB  = DIM*jnrB;
 164             j_coord_offsetC  = DIM*jnrC;
 165             j_coord_offsetD  = DIM*jnrD;
 166
 167             /* load j atom coordinates */
 168             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 169                                               x+j_coord_offsetC,x+j_coord_offsetD,
 170                                               &jx0,&jy0,&jz0);
 171
 172             /* Calculate displacement vector */
 173             dx00             = _mm_sub_ps(ix0,jx0);
 174             dy00             = _mm_sub_ps(iy0,jy0);
 175             dz00             = _mm_sub_ps(iz0,jz0);
 176
 177             /* Calculate squared distance and things based on it */
 178             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 179
 180             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 181
 182             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 183
 184             /* Load parameters for j particles */
 185             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 186                                                               charge+jnrC+0,charge+jnrD+0);
 187
 188             /**************************
 189              * CALCULATE INTERACTIONS *
 190              **************************/
 191
 192             /* Compute parameters for interactions between i and j atoms */
 193             qq00             = _mm_mul_ps(iq0,jq0);
 194
 195             /* REACTION-FIELD ELECTROSTATICS */
 196             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 197             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 198
 199             /* Update potential sum for this i atom from the interaction with this j atom. */
 200             velecsum         = _mm_add_ps(velecsum,velec);
 201
 202             fscal            = felec;
 203
 204              /* Update vectorial force */
 205             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 206             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 207             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 208
 209             fjptrA             = f+j_coord_offsetA;
 210             fjptrB             = f+j_coord_offsetB;
 211             fjptrC             = f+j_coord_offsetC;
 212             fjptrD             = f+j_coord_offsetD;
 213             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 214                                                    _mm_mul_ps(dx00,fscal),
 215                                                    _mm_mul_ps(dy00,fscal),
 216                                                    _mm_mul_ps(dz00,fscal));
 217
 218             /* Inner loop uses 35 flops */
 219         }
 220
 221         if(jidx<j_index_end)
 222         {
 223
 224             /* Get j neighbor index, and coordinate index */
 225             jnrlistA         = jjnr[jidx];
 226             jnrlistB         = jjnr[jidx+1];
 227             jnrlistC         = jjnr[jidx+2];
 228             jnrlistD         = jjnr[jidx+3];
 229             /* Sign of each element will be negative for non-real atoms.
 230              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 231              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 232              */
 233             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 234             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 235             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 236             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 237             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 238             j_coord_offsetA  = DIM*jnrA;
 239             j_coord_offsetB  = DIM*jnrB;
 240             j_coord_offsetC  = DIM*jnrC;
 241             j_coord_offsetD  = DIM*jnrD;
 242
 243             /* load j atom coordinates */
 244             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 245                                               x+j_coord_offsetC,x+j_coord_offsetD,
 246                                               &jx0,&jy0,&jz0);
 247
 248             /* Calculate displacement vector */
 249             dx00             = _mm_sub_ps(ix0,jx0);
 250             dy00             = _mm_sub_ps(iy0,jy0);
 251             dz00             = _mm_sub_ps(iz0,jz0);
 252
 253             /* Calculate squared distance and things based on it */
 254             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 255
 256             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 257
 258             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 259
 260             /* Load parameters for j particles */
 261             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 262                                                               charge+jnrC+0,charge+jnrD+0);
 263
 264             /**************************
 265              * CALCULATE INTERACTIONS *
 266              **************************/
 267
 268             /* Compute parameters for interactions between i and j atoms */
 269             qq00             = _mm_mul_ps(iq0,jq0);
 270
 271             /* REACTION-FIELD ELECTROSTATICS */
 272             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 273             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 274
 275             /* Update potential sum for this i atom from the interaction with this j atom. */
 276             velec            = _mm_andnot_ps(dummy_mask,velec);
 277             velecsum         = _mm_add_ps(velecsum,velec);
 278
 279             fscal            = felec;
 280
 281             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 282
 283              /* Update vectorial force */
 284             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 285             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 286             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 287
 288             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 289             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 290             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 291             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 292             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 293                                                    _mm_mul_ps(dx00,fscal),
 294                                                    _mm_mul_ps(dy00,fscal),
 295                                                    _mm_mul_ps(dz00,fscal));
 296
 297             /* Inner loop uses 35 flops */
 298         }
 299
 300         /* End of innermost loop */
 301
 302         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 303                                               f+i_coord_offset,fshift+i_shift_offset);
 304
 305         ggid                        = gid[iidx];
 306         /* Update potential energies */
 307         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 308
 309         /* Increment number of inner iterations */
 310         inneriter                  += j_index_end - j_index_start;
 311
 312         /* Outer loop uses 8 flops */
 313     }
 314
 315     /* Increment number of outer iterations */
 316     outeriter        += nri;
 317
 318     /* Update outer/inner flops */
 319
 320     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*35);
 321 }
 322 /*
 323  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_F_avx_128_fma_single
 324  * Electrostatics interaction: ReactionField
 325  * VdW interaction:            None
 326  * Geometry:                   Particle-Particle
 327  * Calculate force/pot:        Force
 328  */
 329 void
 330 nb_kernel_ElecRF_VdwNone_GeomP1P1_F_avx_128_fma_single
 331                     (t_nblist                    * gmx_restrict       nlist,
 332                      rvec                        * gmx_restrict          xx,
 333                      rvec                        * gmx_restrict          ff,
 334                      t_forcerec                  * gmx_restrict          fr,
 335                      t_mdatoms                   * gmx_restrict     mdatoms,
 336                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 337                      t_nrnb                      * gmx_restrict        nrnb)
 338 {
 339     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 340      * just 0 for non-waters.
 341      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 342      * jnr indices corresponding to data put in the four positions in the SIMD register.
 343      */
 344     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 345     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 346     int              jnrA,jnrB,jnrC,jnrD;
 347     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 348     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 349     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 350     real             rcutoff_scalar;
 351     real             *shiftvec,*fshift,*x,*f;
 352     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 353     real             scratch[4*DIM];
 354     __m128           fscal,rcutoff,rcutoff2,jidxall;
 355     int              vdwioffset0;
 356     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 357     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 358     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 359     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 360     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 361     real             *charge;
 362     __m128           dummy_mask,cutoff_mask;
 363     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 364     __m128           one     = _mm_set1_ps(1.0);
 365     __m128           two     = _mm_set1_ps(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_ps(fr->epsfac);
 378     charge           = mdatoms->chargeA;
 379     krf              = _mm_set1_ps(fr->ic->k_rf);
 380     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 381     crf              = _mm_set1_ps(fr->ic->c_rf);
 382
 383     /* Avoid stupid compiler warnings */
 384     jnrA = jnrB = jnrC = jnrD = 0;
 385     j_coord_offsetA = 0;
 386     j_coord_offsetB = 0;
 387     j_coord_offsetC = 0;
 388     j_coord_offsetD = 0;
 389
 390     outeriter        = 0;
 391     inneriter        = 0;
 392
 393     for(iidx=0;iidx<4*DIM;iidx++)
 394     {
 395         scratch[iidx] = 0.0;
 396     }
 397
 398     /* Start outer loop over neighborlists */
 399     for(iidx=0; iidx<nri; iidx++)
 400     {
 401         /* Load shift vector for this list */
 402         i_shift_offset   = DIM*shiftidx[iidx];
 403
 404         /* Load limits for loop over neighbors */
 405         j_index_start    = jindex[iidx];
 406         j_index_end      = jindex[iidx+1];
 407
 408         /* Get outer coordinate index */
 409         inr              = iinr[iidx];
 410         i_coord_offset   = DIM*inr;
 411
 412         /* Load i particle coords and add shift vector */
 413         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 414
 415         fix0             = _mm_setzero_ps();
 416         fiy0             = _mm_setzero_ps();
 417         fiz0             = _mm_setzero_ps();
 418
 419         /* Load parameters for i particles */
 420         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 421
 422         /* Start inner kernel loop */
 423         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 424         {
 425
 426             /* Get j neighbor index, and coordinate index */
 427             jnrA             = jjnr[jidx];
 428             jnrB             = jjnr[jidx+1];
 429             jnrC             = jjnr[jidx+2];
 430             jnrD             = jjnr[jidx+3];
 431             j_coord_offsetA  = DIM*jnrA;
 432             j_coord_offsetB  = DIM*jnrB;
 433             j_coord_offsetC  = DIM*jnrC;
 434             j_coord_offsetD  = DIM*jnrD;
 435
 436             /* load j atom coordinates */
 437             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 438                                               x+j_coord_offsetC,x+j_coord_offsetD,
 439                                               &jx0,&jy0,&jz0);
 440
 441             /* Calculate displacement vector */
 442             dx00             = _mm_sub_ps(ix0,jx0);
 443             dy00             = _mm_sub_ps(iy0,jy0);
 444             dz00             = _mm_sub_ps(iz0,jz0);
 445
 446             /* Calculate squared distance and things based on it */
 447             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 448
 449             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 450
 451             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 452
 453             /* Load parameters for j particles */
 454             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 455                                                               charge+jnrC+0,charge+jnrD+0);
 456
 457             /**************************
 458              * CALCULATE INTERACTIONS *
 459              **************************/
 460
 461             /* Compute parameters for interactions between i and j atoms */
 462             qq00             = _mm_mul_ps(iq0,jq0);
 463
 464             /* REACTION-FIELD ELECTROSTATICS */
 465             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 466
 467             fscal            = felec;
 468
 469              /* Update vectorial force */
 470             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 471             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 472             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 473
 474             fjptrA             = f+j_coord_offsetA;
 475             fjptrB             = f+j_coord_offsetB;
 476             fjptrC             = f+j_coord_offsetC;
 477             fjptrD             = f+j_coord_offsetD;
 478             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 479                                                    _mm_mul_ps(dx00,fscal),
 480                                                    _mm_mul_ps(dy00,fscal),
 481                                                    _mm_mul_ps(dz00,fscal));
 482
 483             /* Inner loop uses 30 flops */
 484         }
 485
 486         if(jidx<j_index_end)
 487         {
 488
 489             /* Get j neighbor index, and coordinate index */
 490             jnrlistA         = jjnr[jidx];
 491             jnrlistB         = jjnr[jidx+1];
 492             jnrlistC         = jjnr[jidx+2];
 493             jnrlistD         = jjnr[jidx+3];
 494             /* Sign of each element will be negative for non-real atoms.
 495              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 496              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 497              */
 498             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 499             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 500             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 501             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 502             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 503             j_coord_offsetA  = DIM*jnrA;
 504             j_coord_offsetB  = DIM*jnrB;
 505             j_coord_offsetC  = DIM*jnrC;
 506             j_coord_offsetD  = DIM*jnrD;
 507
 508             /* load j atom coordinates */
 509             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 510                                               x+j_coord_offsetC,x+j_coord_offsetD,
 511                                               &jx0,&jy0,&jz0);
 512
 513             /* Calculate displacement vector */
 514             dx00             = _mm_sub_ps(ix0,jx0);
 515             dy00             = _mm_sub_ps(iy0,jy0);
 516             dz00             = _mm_sub_ps(iz0,jz0);
 517
 518             /* Calculate squared distance and things based on it */
 519             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 520
 521             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 522
 523             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 524
 525             /* Load parameters for j particles */
 526             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 527                                                               charge+jnrC+0,charge+jnrD+0);
 528
 529             /**************************
 530              * CALCULATE INTERACTIONS *
 531              **************************/
 532
 533             /* Compute parameters for interactions between i and j atoms */
 534             qq00             = _mm_mul_ps(iq0,jq0);
 535
 536             /* REACTION-FIELD ELECTROSTATICS */
 537             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 538
 539             fscal            = felec;
 540
 541             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 542
 543              /* Update vectorial force */
 544             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 545             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 546             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 547
 548             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 549             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 550             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 551             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 552             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 553                                                    _mm_mul_ps(dx00,fscal),
 554                                                    _mm_mul_ps(dy00,fscal),
 555                                                    _mm_mul_ps(dz00,fscal));
 556
 557             /* Inner loop uses 30 flops */
 558         }
 559
 560         /* End of innermost loop */
 561
 562         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 563                                               f+i_coord_offset,fshift+i_shift_offset);
 564
 565         /* Increment number of inner iterations */
 566         inneriter                  += j_index_end - j_index_start;
 567
 568         /* Outer loop uses 7 flops */
 569     }
 570
 571     /* Increment number of outer iterations */
 572     outeriter        += nri;
 573
 574     /* Update outer/inner flops */
 575
 576     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*30);
 577 }