src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRFCut_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_ElecRFCut_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_ElecRFCut_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     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
  98     rcutoff_scalar   = fr->rcoulomb;
  99     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 100     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 101
 102     /* Avoid stupid compiler warnings */
 103     jnrA = jnrB = jnrC = jnrD = 0;
 104     j_coord_offsetA = 0;
 105     j_coord_offsetB = 0;
 106     j_coord_offsetC = 0;
 107     j_coord_offsetD = 0;
 108
 109     outeriter        = 0;
 110     inneriter        = 0;
 111
 112     for(iidx=0;iidx<4*DIM;iidx++)
 113     {
 114         scratch[iidx] = 0.0;
 115     }
 116
 117     /* Start outer loop over neighborlists */
 118     for(iidx=0; iidx<nri; iidx++)
 119     {
 120         /* Load shift vector for this list */
 121         i_shift_offset   = DIM*shiftidx[iidx];
 122
 123         /* Load limits for loop over neighbors */
 124         j_index_start    = jindex[iidx];
 125         j_index_end      = jindex[iidx+1];
 126
 127         /* Get outer coordinate index */
 128         inr              = iinr[iidx];
 129         i_coord_offset   = DIM*inr;
 130
 131         /* Load i particle coords and add shift vector */
 132         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 133
 134         fix0             = _mm_setzero_ps();
 135         fiy0             = _mm_setzero_ps();
 136         fiz0             = _mm_setzero_ps();
 137
 138         /* Load parameters for i particles */
 139         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 140
 141         /* Reset potential sums */
 142         velecsum         = _mm_setzero_ps();
 143
 144         /* Start inner kernel loop */
 145         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 146         {
 147
 148             /* Get j neighbor index, and coordinate index */
 149             jnrA             = jjnr[jidx];
 150             jnrB             = jjnr[jidx+1];
 151             jnrC             = jjnr[jidx+2];
 152             jnrD             = jjnr[jidx+3];
 153             j_coord_offsetA  = DIM*jnrA;
 154             j_coord_offsetB  = DIM*jnrB;
 155             j_coord_offsetC  = DIM*jnrC;
 156             j_coord_offsetD  = DIM*jnrD;
 157
 158             /* load j atom coordinates */
 159             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 160                                               x+j_coord_offsetC,x+j_coord_offsetD,
 161                                               &jx0,&jy0,&jz0);
 162
 163             /* Calculate displacement vector */
 164             dx00             = _mm_sub_ps(ix0,jx0);
 165             dy00             = _mm_sub_ps(iy0,jy0);
 166             dz00             = _mm_sub_ps(iz0,jz0);
 167
 168             /* Calculate squared distance and things based on it */
 169             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 170
 171             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 172
 173             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 174
 175             /* Load parameters for j particles */
 176             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 177                                                               charge+jnrC+0,charge+jnrD+0);
 178
 179             /**************************
 180              * CALCULATE INTERACTIONS *
 181              **************************/
 182
 183             if (gmx_mm_any_lt(rsq00,rcutoff2))
 184             {
 185
 186             /* Compute parameters for interactions between i and j atoms */
 187             qq00             = _mm_mul_ps(iq0,jq0);
 188
 189             /* REACTION-FIELD ELECTROSTATICS */
 190             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 191             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 192
 193             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 194
 195             /* Update potential sum for this i atom from the interaction with this j atom. */
 196             velec            = _mm_and_ps(velec,cutoff_mask);
 197             velecsum         = _mm_add_ps(velecsum,velec);
 198
 199             fscal            = felec;
 200
 201             fscal            = _mm_and_ps(fscal,cutoff_mask);
 202
 203              /* Update vectorial force */
 204             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 205             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 206             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 207
 208             fjptrA             = f+j_coord_offsetA;
 209             fjptrB             = f+j_coord_offsetB;
 210             fjptrC             = f+j_coord_offsetC;
 211             fjptrD             = f+j_coord_offsetD;
 212             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 213                                                    _mm_mul_ps(dx00,fscal),
 214                                                    _mm_mul_ps(dy00,fscal),
 215                                                    _mm_mul_ps(dz00,fscal));
 216
 217             }
 218
 219             /* Inner loop uses 39 flops */
 220         }
 221
 222         if(jidx<j_index_end)
 223         {
 224
 225             /* Get j neighbor index, and coordinate index */
 226             jnrlistA         = jjnr[jidx];
 227             jnrlistB         = jjnr[jidx+1];
 228             jnrlistC         = jjnr[jidx+2];
 229             jnrlistD         = jjnr[jidx+3];
 230             /* Sign of each element will be negative for non-real atoms.
 231              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 232              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 233              */
 234             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 235             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 236             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 237             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 238             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 239             j_coord_offsetA  = DIM*jnrA;
 240             j_coord_offsetB  = DIM*jnrB;
 241             j_coord_offsetC  = DIM*jnrC;
 242             j_coord_offsetD  = DIM*jnrD;
 243
 244             /* load j atom coordinates */
 245             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 246                                               x+j_coord_offsetC,x+j_coord_offsetD,
 247                                               &jx0,&jy0,&jz0);
 248
 249             /* Calculate displacement vector */
 250             dx00             = _mm_sub_ps(ix0,jx0);
 251             dy00             = _mm_sub_ps(iy0,jy0);
 252             dz00             = _mm_sub_ps(iz0,jz0);
 253
 254             /* Calculate squared distance and things based on it */
 255             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 256
 257             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 258
 259             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 260
 261             /* Load parameters for j particles */
 262             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 263                                                               charge+jnrC+0,charge+jnrD+0);
 264
 265             /**************************
 266              * CALCULATE INTERACTIONS *
 267              **************************/
 268
 269             if (gmx_mm_any_lt(rsq00,rcutoff2))
 270             {
 271
 272             /* Compute parameters for interactions between i and j atoms */
 273             qq00             = _mm_mul_ps(iq0,jq0);
 274
 275             /* REACTION-FIELD ELECTROSTATICS */
 276             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 277             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 278
 279             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 280
 281             /* Update potential sum for this i atom from the interaction with this j atom. */
 282             velec            = _mm_and_ps(velec,cutoff_mask);
 283             velec            = _mm_andnot_ps(dummy_mask,velec);
 284             velecsum         = _mm_add_ps(velecsum,velec);
 285
 286             fscal            = felec;
 287
 288             fscal            = _mm_and_ps(fscal,cutoff_mask);
 289
 290             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 291
 292              /* Update vectorial force */
 293             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 294             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 295             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 296
 297             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 298             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 299             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 300             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 301             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 302                                                    _mm_mul_ps(dx00,fscal),
 303                                                    _mm_mul_ps(dy00,fscal),
 304                                                    _mm_mul_ps(dz00,fscal));
 305
 306             }
 307
 308             /* Inner loop uses 39 flops */
 309         }
 310
 311         /* End of innermost loop */
 312
 313         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 314                                               f+i_coord_offset,fshift+i_shift_offset);
 315
 316         ggid                        = gid[iidx];
 317         /* Update potential energies */
 318         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 319
 320         /* Increment number of inner iterations */
 321         inneriter                  += j_index_end - j_index_start;
 322
 323         /* Outer loop uses 8 flops */
 324     }
 325
 326     /* Increment number of outer iterations */
 327     outeriter        += nri;
 328
 329     /* Update outer/inner flops */
 330
 331     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*39);
 332 }
 333 /*
 334  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_avx_128_fma_single
 335  * Electrostatics interaction: ReactionField
 336  * VdW interaction:            None
 337  * Geometry:                   Particle-Particle
 338  * Calculate force/pot:        Force
 339  */
 340 void
 341 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_avx_128_fma_single
 342                     (t_nblist * gmx_restrict                nlist,
 343                      rvec * gmx_restrict                    xx,
 344                      rvec * gmx_restrict                    ff,
 345                      t_forcerec * gmx_restrict              fr,
 346                      t_mdatoms * gmx_restrict               mdatoms,
 347                      nb_kernel_data_t * gmx_restrict        kernel_data,
 348                      t_nrnb * gmx_restrict                  nrnb)
 349 {
 350     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 351      * just 0 for non-waters.
 352      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 353      * jnr indices corresponding to data put in the four positions in the SIMD register.
 354      */
 355     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 356     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 357     int              jnrA,jnrB,jnrC,jnrD;
 358     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 359     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 360     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 361     real             rcutoff_scalar;
 362     real             *shiftvec,*fshift,*x,*f;
 363     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 364     real             scratch[4*DIM];
 365     __m128           fscal,rcutoff,rcutoff2,jidxall;
 366     int              vdwioffset0;
 367     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 368     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 369     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 370     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 371     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 372     real             *charge;
 373     __m128           dummy_mask,cutoff_mask;
 374     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 375     __m128           one     = _mm_set1_ps(1.0);
 376     __m128           two     = _mm_set1_ps(2.0);
 377     x                = xx[0];
 378     f                = ff[0];
 379
 380     nri              = nlist->nri;
 381     iinr             = nlist->iinr;
 382     jindex           = nlist->jindex;
 383     jjnr             = nlist->jjnr;
 384     shiftidx         = nlist->shift;
 385     gid              = nlist->gid;
 386     shiftvec         = fr->shift_vec[0];
 387     fshift           = fr->fshift[0];
 388     facel            = _mm_set1_ps(fr->epsfac);
 389     charge           = mdatoms->chargeA;
 390     krf              = _mm_set1_ps(fr->ic->k_rf);
 391     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 392     crf              = _mm_set1_ps(fr->ic->c_rf);
 393
 394     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 395     rcutoff_scalar   = fr->rcoulomb;
 396     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 397     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 398
 399     /* Avoid stupid compiler warnings */
 400     jnrA = jnrB = jnrC = jnrD = 0;
 401     j_coord_offsetA = 0;
 402     j_coord_offsetB = 0;
 403     j_coord_offsetC = 0;
 404     j_coord_offsetD = 0;
 405
 406     outeriter        = 0;
 407     inneriter        = 0;
 408
 409     for(iidx=0;iidx<4*DIM;iidx++)
 410     {
 411         scratch[iidx] = 0.0;
 412     }
 413
 414     /* Start outer loop over neighborlists */
 415     for(iidx=0; iidx<nri; iidx++)
 416     {
 417         /* Load shift vector for this list */
 418         i_shift_offset   = DIM*shiftidx[iidx];
 419
 420         /* Load limits for loop over neighbors */
 421         j_index_start    = jindex[iidx];
 422         j_index_end      = jindex[iidx+1];
 423
 424         /* Get outer coordinate index */
 425         inr              = iinr[iidx];
 426         i_coord_offset   = DIM*inr;
 427
 428         /* Load i particle coords and add shift vector */
 429         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 430
 431         fix0             = _mm_setzero_ps();
 432         fiy0             = _mm_setzero_ps();
 433         fiz0             = _mm_setzero_ps();
 434
 435         /* Load parameters for i particles */
 436         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 437
 438         /* Start inner kernel loop */
 439         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 440         {
 441
 442             /* Get j neighbor index, and coordinate index */
 443             jnrA             = jjnr[jidx];
 444             jnrB             = jjnr[jidx+1];
 445             jnrC             = jjnr[jidx+2];
 446             jnrD             = jjnr[jidx+3];
 447             j_coord_offsetA  = DIM*jnrA;
 448             j_coord_offsetB  = DIM*jnrB;
 449             j_coord_offsetC  = DIM*jnrC;
 450             j_coord_offsetD  = DIM*jnrD;
 451
 452             /* load j atom coordinates */
 453             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 454                                               x+j_coord_offsetC,x+j_coord_offsetD,
 455                                               &jx0,&jy0,&jz0);
 456
 457             /* Calculate displacement vector */
 458             dx00             = _mm_sub_ps(ix0,jx0);
 459             dy00             = _mm_sub_ps(iy0,jy0);
 460             dz00             = _mm_sub_ps(iz0,jz0);
 461
 462             /* Calculate squared distance and things based on it */
 463             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 464
 465             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 466
 467             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 468
 469             /* Load parameters for j particles */
 470             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 471                                                               charge+jnrC+0,charge+jnrD+0);
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             if (gmx_mm_any_lt(rsq00,rcutoff2))
 478             {
 479
 480             /* Compute parameters for interactions between i and j atoms */
 481             qq00             = _mm_mul_ps(iq0,jq0);
 482
 483             /* REACTION-FIELD ELECTROSTATICS */
 484             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 485
 486             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 487
 488             fscal            = felec;
 489
 490             fscal            = _mm_and_ps(fscal,cutoff_mask);
 491
 492              /* Update vectorial force */
 493             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 494             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 495             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 496
 497             fjptrA             = f+j_coord_offsetA;
 498             fjptrB             = f+j_coord_offsetB;
 499             fjptrC             = f+j_coord_offsetC;
 500             fjptrD             = f+j_coord_offsetD;
 501             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 502                                                    _mm_mul_ps(dx00,fscal),
 503                                                    _mm_mul_ps(dy00,fscal),
 504                                                    _mm_mul_ps(dz00,fscal));
 505
 506             }
 507
 508             /* Inner loop uses 33 flops */
 509         }
 510
 511         if(jidx<j_index_end)
 512         {
 513
 514             /* Get j neighbor index, and coordinate index */
 515             jnrlistA         = jjnr[jidx];
 516             jnrlistB         = jjnr[jidx+1];
 517             jnrlistC         = jjnr[jidx+2];
 518             jnrlistD         = jjnr[jidx+3];
 519             /* Sign of each element will be negative for non-real atoms.
 520              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 521              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 522              */
 523             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 524             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 525             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 526             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 527             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 528             j_coord_offsetA  = DIM*jnrA;
 529             j_coord_offsetB  = DIM*jnrB;
 530             j_coord_offsetC  = DIM*jnrC;
 531             j_coord_offsetD  = DIM*jnrD;
 532
 533             /* load j atom coordinates */
 534             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 535                                               x+j_coord_offsetC,x+j_coord_offsetD,
 536                                               &jx0,&jy0,&jz0);
 537
 538             /* Calculate displacement vector */
 539             dx00             = _mm_sub_ps(ix0,jx0);
 540             dy00             = _mm_sub_ps(iy0,jy0);
 541             dz00             = _mm_sub_ps(iz0,jz0);
 542
 543             /* Calculate squared distance and things based on it */
 544             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 545
 546             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 547
 548             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 549
 550             /* Load parameters for j particles */
 551             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 552                                                               charge+jnrC+0,charge+jnrD+0);
 553
 554             /**************************
 555              * CALCULATE INTERACTIONS *
 556              **************************/
 557
 558             if (gmx_mm_any_lt(rsq00,rcutoff2))
 559             {
 560
 561             /* Compute parameters for interactions between i and j atoms */
 562             qq00             = _mm_mul_ps(iq0,jq0);
 563
 564             /* REACTION-FIELD ELECTROSTATICS */
 565             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 566
 567             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 568
 569             fscal            = felec;
 570
 571             fscal            = _mm_and_ps(fscal,cutoff_mask);
 572
 573             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 574
 575              /* Update vectorial force */
 576             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 577             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 578             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 579
 580             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 581             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 582             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 583             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 584             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 585                                                    _mm_mul_ps(dx00,fscal),
 586                                                    _mm_mul_ps(dy00,fscal),
 587                                                    _mm_mul_ps(dz00,fscal));
 588
 589             }
 590
 591             /* Inner loop uses 33 flops */
 592         }
 593
 594         /* End of innermost loop */
 595
 596         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 597                                               f+i_coord_offset,fshift+i_shift_offset);
 598
 599         /* Increment number of inner iterations */
 600         inneriter                  += j_index_end - j_index_start;
 601
 602         /* Outer loop uses 7 flops */
 603     }
 604
 605     /* Increment number of outer iterations */
 606     outeriter        += nri;
 607
 608     /* Update outer/inner flops */
 609
 610     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*33);
 611 }