src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRF_VdwNone_GeomP1P1_avx_128_fma_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_single.h"
  34 #include "kernelutil_x86_avx_128_fma_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_VF_avx_128_fma_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            None
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwNone_GeomP1P1_VF_avx_128_fma_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  72     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  73     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  74     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  75     real             *charge;
  76     __m128           dummy_mask,cutoff_mask;
  77     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  78     __m128           one     = _mm_set1_ps(1.0);
  79     __m128           two     = _mm_set1_ps(2.0);
  80     x                = xx[0];
  81     f                = ff[0];
  82
  83     nri              = nlist->nri;
  84     iinr             = nlist->iinr;
  85     jindex           = nlist->jindex;
  86     jjnr             = nlist->jjnr;
  87     shiftidx         = nlist->shift;
  88     gid              = nlist->gid;
  89     shiftvec         = fr->shift_vec[0];
  90     fshift           = fr->fshift[0];
  91     facel            = _mm_set1_ps(fr->epsfac);
  92     charge           = mdatoms->chargeA;
  93     krf              = _mm_set1_ps(fr->ic->k_rf);
  94     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
  95     crf              = _mm_set1_ps(fr->ic->c_rf);
  96
  97     /* Avoid stupid compiler warnings */
  98     jnrA = jnrB = jnrC = jnrD = 0;
  99     j_coord_offsetA = 0;
 100     j_coord_offsetB = 0;
 101     j_coord_offsetC = 0;
 102     j_coord_offsetD = 0;
 103
 104     outeriter        = 0;
 105     inneriter        = 0;
 106
 107     for(iidx=0;iidx<4*DIM;iidx++)
 108     {
 109         scratch[iidx] = 0.0;
 110     }
 111
 112     /* Start outer loop over neighborlists */
 113     for(iidx=0; iidx<nri; iidx++)
 114     {
 115         /* Load shift vector for this list */
 116         i_shift_offset   = DIM*shiftidx[iidx];
 117
 118         /* Load limits for loop over neighbors */
 119         j_index_start    = jindex[iidx];
 120         j_index_end      = jindex[iidx+1];
 121
 122         /* Get outer coordinate index */
 123         inr              = iinr[iidx];
 124         i_coord_offset   = DIM*inr;
 125
 126         /* Load i particle coords and add shift vector */
 127         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 128
 129         fix0             = _mm_setzero_ps();
 130         fiy0             = _mm_setzero_ps();
 131         fiz0             = _mm_setzero_ps();
 132
 133         /* Load parameters for i particles */
 134         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 135
 136         /* Reset potential sums */
 137         velecsum         = _mm_setzero_ps();
 138
 139         /* Start inner kernel loop */
 140         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 141         {
 142
 143             /* Get j neighbor index, and coordinate index */
 144             jnrA             = jjnr[jidx];
 145             jnrB             = jjnr[jidx+1];
 146             jnrC             = jjnr[jidx+2];
 147             jnrD             = jjnr[jidx+3];
 148             j_coord_offsetA  = DIM*jnrA;
 149             j_coord_offsetB  = DIM*jnrB;
 150             j_coord_offsetC  = DIM*jnrC;
 151             j_coord_offsetD  = DIM*jnrD;
 152
 153             /* load j atom coordinates */
 154             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 155                                               x+j_coord_offsetC,x+j_coord_offsetD,
 156                                               &jx0,&jy0,&jz0);
 157
 158             /* Calculate displacement vector */
 159             dx00             = _mm_sub_ps(ix0,jx0);
 160             dy00             = _mm_sub_ps(iy0,jy0);
 161             dz00             = _mm_sub_ps(iz0,jz0);
 162
 163             /* Calculate squared distance and things based on it */
 164             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 165
 166             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 167
 168             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 169
 170             /* Load parameters for j particles */
 171             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 172                                                               charge+jnrC+0,charge+jnrD+0);
 173
 174             /**************************
 175              * CALCULATE INTERACTIONS *
 176              **************************/
 177
 178             /* Compute parameters for interactions between i and j atoms */
 179             qq00             = _mm_mul_ps(iq0,jq0);
 180
 181             /* REACTION-FIELD ELECTROSTATICS */
 182             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 183             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 184
 185             /* Update potential sum for this i atom from the interaction with this j atom. */
 186             velecsum         = _mm_add_ps(velecsum,velec);
 187
 188             fscal            = felec;
 189
 190              /* Update vectorial force */
 191             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 192             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 193             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 194
 195             fjptrA             = f+j_coord_offsetA;
 196             fjptrB             = f+j_coord_offsetB;
 197             fjptrC             = f+j_coord_offsetC;
 198             fjptrD             = f+j_coord_offsetD;
 199             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 200                                                    _mm_mul_ps(dx00,fscal),
 201                                                    _mm_mul_ps(dy00,fscal),
 202                                                    _mm_mul_ps(dz00,fscal));
 203
 204             /* Inner loop uses 35 flops */
 205         }
 206
 207         if(jidx<j_index_end)
 208         {
 209
 210             /* Get j neighbor index, and coordinate index */
 211             jnrlistA         = jjnr[jidx];
 212             jnrlistB         = jjnr[jidx+1];
 213             jnrlistC         = jjnr[jidx+2];
 214             jnrlistD         = jjnr[jidx+3];
 215             /* Sign of each element will be negative for non-real atoms.
 216              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 217              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 218              */
 219             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 220             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 221             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 222             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 223             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 224             j_coord_offsetA  = DIM*jnrA;
 225             j_coord_offsetB  = DIM*jnrB;
 226             j_coord_offsetC  = DIM*jnrC;
 227             j_coord_offsetD  = DIM*jnrD;
 228
 229             /* load j atom coordinates */
 230             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 231                                               x+j_coord_offsetC,x+j_coord_offsetD,
 232                                               &jx0,&jy0,&jz0);
 233
 234             /* Calculate displacement vector */
 235             dx00             = _mm_sub_ps(ix0,jx0);
 236             dy00             = _mm_sub_ps(iy0,jy0);
 237             dz00             = _mm_sub_ps(iz0,jz0);
 238
 239             /* Calculate squared distance and things based on it */
 240             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 241
 242             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 243
 244             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 245
 246             /* Load parameters for j particles */
 247             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 248                                                               charge+jnrC+0,charge+jnrD+0);
 249
 250             /**************************
 251              * CALCULATE INTERACTIONS *
 252              **************************/
 253
 254             /* Compute parameters for interactions between i and j atoms */
 255             qq00             = _mm_mul_ps(iq0,jq0);
 256
 257             /* REACTION-FIELD ELECTROSTATICS */
 258             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 259             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 260
 261             /* Update potential sum for this i atom from the interaction with this j atom. */
 262             velec            = _mm_andnot_ps(dummy_mask,velec);
 263             velecsum         = _mm_add_ps(velecsum,velec);
 264
 265             fscal            = felec;
 266
 267             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 268
 269              /* Update vectorial force */
 270             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 271             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 272             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 273
 274             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 275             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 276             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 277             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 278             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 279                                                    _mm_mul_ps(dx00,fscal),
 280                                                    _mm_mul_ps(dy00,fscal),
 281                                                    _mm_mul_ps(dz00,fscal));
 282
 283             /* Inner loop uses 35 flops */
 284         }
 285
 286         /* End of innermost loop */
 287
 288         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 289                                               f+i_coord_offset,fshift+i_shift_offset);
 290
 291         ggid                        = gid[iidx];
 292         /* Update potential energies */
 293         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 294
 295         /* Increment number of inner iterations */
 296         inneriter                  += j_index_end - j_index_start;
 297
 298         /* Outer loop uses 8 flops */
 299     }
 300
 301     /* Increment number of outer iterations */
 302     outeriter        += nri;
 303
 304     /* Update outer/inner flops */
 305
 306     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*35);
 307 }
 308 /*
 309  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_F_avx_128_fma_single
 310  * Electrostatics interaction: ReactionField
 311  * VdW interaction:            None
 312  * Geometry:                   Particle-Particle
 313  * Calculate force/pot:        Force
 314  */
 315 void
 316 nb_kernel_ElecRF_VdwNone_GeomP1P1_F_avx_128_fma_single
 317                     (t_nblist * gmx_restrict                nlist,
 318                      rvec * gmx_restrict                    xx,
 319                      rvec * gmx_restrict                    ff,
 320                      t_forcerec * gmx_restrict              fr,
 321                      t_mdatoms * gmx_restrict               mdatoms,
 322                      nb_kernel_data_t * gmx_restrict        kernel_data,
 323                      t_nrnb * gmx_restrict                  nrnb)
 324 {
 325     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 326      * just 0 for non-waters.
 327      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 328      * jnr indices corresponding to data put in the four positions in the SIMD register.
 329      */
 330     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 331     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 332     int              jnrA,jnrB,jnrC,jnrD;
 333     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 334     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 335     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 336     real             rcutoff_scalar;
 337     real             *shiftvec,*fshift,*x,*f;
 338     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 339     real             scratch[4*DIM];
 340     __m128           fscal,rcutoff,rcutoff2,jidxall;
 341     int              vdwioffset0;
 342     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 343     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 344     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 345     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 346     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 347     real             *charge;
 348     __m128           dummy_mask,cutoff_mask;
 349     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 350     __m128           one     = _mm_set1_ps(1.0);
 351     __m128           two     = _mm_set1_ps(2.0);
 352     x                = xx[0];
 353     f                = ff[0];
 354
 355     nri              = nlist->nri;
 356     iinr             = nlist->iinr;
 357     jindex           = nlist->jindex;
 358     jjnr             = nlist->jjnr;
 359     shiftidx         = nlist->shift;
 360     gid              = nlist->gid;
 361     shiftvec         = fr->shift_vec[0];
 362     fshift           = fr->fshift[0];
 363     facel            = _mm_set1_ps(fr->epsfac);
 364     charge           = mdatoms->chargeA;
 365     krf              = _mm_set1_ps(fr->ic->k_rf);
 366     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 367     crf              = _mm_set1_ps(fr->ic->c_rf);
 368
 369     /* Avoid stupid compiler warnings */
 370     jnrA = jnrB = jnrC = jnrD = 0;
 371     j_coord_offsetA = 0;
 372     j_coord_offsetB = 0;
 373     j_coord_offsetC = 0;
 374     j_coord_offsetD = 0;
 375
 376     outeriter        = 0;
 377     inneriter        = 0;
 378
 379     for(iidx=0;iidx<4*DIM;iidx++)
 380     {
 381         scratch[iidx] = 0.0;
 382     }
 383
 384     /* Start outer loop over neighborlists */
 385     for(iidx=0; iidx<nri; iidx++)
 386     {
 387         /* Load shift vector for this list */
 388         i_shift_offset   = DIM*shiftidx[iidx];
 389
 390         /* Load limits for loop over neighbors */
 391         j_index_start    = jindex[iidx];
 392         j_index_end      = jindex[iidx+1];
 393
 394         /* Get outer coordinate index */
 395         inr              = iinr[iidx];
 396         i_coord_offset   = DIM*inr;
 397
 398         /* Load i particle coords and add shift vector */
 399         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 400
 401         fix0             = _mm_setzero_ps();
 402         fiy0             = _mm_setzero_ps();
 403         fiz0             = _mm_setzero_ps();
 404
 405         /* Load parameters for i particles */
 406         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 407
 408         /* Start inner kernel loop */
 409         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 410         {
 411
 412             /* Get j neighbor index, and coordinate index */
 413             jnrA             = jjnr[jidx];
 414             jnrB             = jjnr[jidx+1];
 415             jnrC             = jjnr[jidx+2];
 416             jnrD             = jjnr[jidx+3];
 417             j_coord_offsetA  = DIM*jnrA;
 418             j_coord_offsetB  = DIM*jnrB;
 419             j_coord_offsetC  = DIM*jnrC;
 420             j_coord_offsetD  = DIM*jnrD;
 421
 422             /* load j atom coordinates */
 423             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 424                                               x+j_coord_offsetC,x+j_coord_offsetD,
 425                                               &jx0,&jy0,&jz0);
 426
 427             /* Calculate displacement vector */
 428             dx00             = _mm_sub_ps(ix0,jx0);
 429             dy00             = _mm_sub_ps(iy0,jy0);
 430             dz00             = _mm_sub_ps(iz0,jz0);
 431
 432             /* Calculate squared distance and things based on it */
 433             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 434
 435             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 436
 437             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 438
 439             /* Load parameters for j particles */
 440             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 441                                                               charge+jnrC+0,charge+jnrD+0);
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             /* Compute parameters for interactions between i and j atoms */
 448             qq00             = _mm_mul_ps(iq0,jq0);
 449
 450             /* REACTION-FIELD ELECTROSTATICS */
 451             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 452
 453             fscal            = felec;
 454
 455              /* Update vectorial force */
 456             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 457             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 458             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 459
 460             fjptrA             = f+j_coord_offsetA;
 461             fjptrB             = f+j_coord_offsetB;
 462             fjptrC             = f+j_coord_offsetC;
 463             fjptrD             = f+j_coord_offsetD;
 464             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 465                                                    _mm_mul_ps(dx00,fscal),
 466                                                    _mm_mul_ps(dy00,fscal),
 467                                                    _mm_mul_ps(dz00,fscal));
 468
 469             /* Inner loop uses 30 flops */
 470         }
 471
 472         if(jidx<j_index_end)
 473         {
 474
 475             /* Get j neighbor index, and coordinate index */
 476             jnrlistA         = jjnr[jidx];
 477             jnrlistB         = jjnr[jidx+1];
 478             jnrlistC         = jjnr[jidx+2];
 479             jnrlistD         = jjnr[jidx+3];
 480             /* Sign of each element will be negative for non-real atoms.
 481              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 482              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 483              */
 484             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 485             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 486             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 487             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 488             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 489             j_coord_offsetA  = DIM*jnrA;
 490             j_coord_offsetB  = DIM*jnrB;
 491             j_coord_offsetC  = DIM*jnrC;
 492             j_coord_offsetD  = DIM*jnrD;
 493
 494             /* load j atom coordinates */
 495             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 496                                               x+j_coord_offsetC,x+j_coord_offsetD,
 497                                               &jx0,&jy0,&jz0);
 498
 499             /* Calculate displacement vector */
 500             dx00             = _mm_sub_ps(ix0,jx0);
 501             dy00             = _mm_sub_ps(iy0,jy0);
 502             dz00             = _mm_sub_ps(iz0,jz0);
 503
 504             /* Calculate squared distance and things based on it */
 505             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 506
 507             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 508
 509             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 510
 511             /* Load parameters for j particles */
 512             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 513                                                               charge+jnrC+0,charge+jnrD+0);
 514
 515             /**************************
 516              * CALCULATE INTERACTIONS *
 517              **************************/
 518
 519             /* Compute parameters for interactions between i and j atoms */
 520             qq00             = _mm_mul_ps(iq0,jq0);
 521
 522             /* REACTION-FIELD ELECTROSTATICS */
 523             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 524
 525             fscal            = felec;
 526
 527             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 528
 529              /* Update vectorial force */
 530             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 531             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 532             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 533
 534             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 535             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 536             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 537             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 538             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 539                                                    _mm_mul_ps(dx00,fscal),
 540                                                    _mm_mul_ps(dy00,fscal),
 541                                                    _mm_mul_ps(dz00,fscal));
 542
 543             /* Inner loop uses 30 flops */
 544         }
 545
 546         /* End of innermost loop */
 547
 548         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 549                                               f+i_coord_offset,fshift+i_shift_offset);
 550
 551         /* Increment number of inner iterations */
 552         inneriter                  += j_index_end - j_index_start;
 553
 554         /* Outer loop uses 7 flops */
 555     }
 556
 557     /* Increment number of outer iterations */
 558     outeriter        += nri;
 559
 560     /* Update outer/inner flops */
 561
 562     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*30);
 563 }