src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecCoul_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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_single 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 "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_avx_128_fma_single
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            None
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_avx_128_fma_single
  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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  88     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  92     __m128           dummy_mask,cutoff_mask;
  93     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  94     __m128           one     = _mm_set1_ps(1.0);
  95     __m128           two     = _mm_set1_ps(2.0);
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     facel            = _mm_set1_ps(fr->epsfac);
 108     charge           = mdatoms->chargeA;
 109
 110     /* Avoid stupid compiler warnings */
 111     jnrA = jnrB = jnrC = jnrD = 0;
 112     j_coord_offsetA = 0;
 113     j_coord_offsetB = 0;
 114     j_coord_offsetC = 0;
 115     j_coord_offsetD = 0;
 116
 117     outeriter        = 0;
 118     inneriter        = 0;
 119
 120     for(iidx=0;iidx<4*DIM;iidx++)
 121     {
 122         scratch[iidx] = 0.0;
 123     }
 124
 125     /* Start outer loop over neighborlists */
 126     for(iidx=0; iidx<nri; iidx++)
 127     {
 128         /* Load shift vector for this list */
 129         i_shift_offset   = DIM*shiftidx[iidx];
 130
 131         /* Load limits for loop over neighbors */
 132         j_index_start    = jindex[iidx];
 133         j_index_end      = jindex[iidx+1];
 134
 135         /* Get outer coordinate index */
 136         inr              = iinr[iidx];
 137         i_coord_offset   = DIM*inr;
 138
 139         /* Load i particle coords and add shift vector */
 140         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 141
 142         fix0             = _mm_setzero_ps();
 143         fiy0             = _mm_setzero_ps();
 144         fiz0             = _mm_setzero_ps();
 145
 146         /* Load parameters for i particles */
 147         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 148
 149         /* Reset potential sums */
 150         velecsum         = _mm_setzero_ps();
 151
 152         /* Start inner kernel loop */
 153         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 154         {
 155
 156             /* Get j neighbor index, and coordinate index */
 157             jnrA             = jjnr[jidx];
 158             jnrB             = jjnr[jidx+1];
 159             jnrC             = jjnr[jidx+2];
 160             jnrD             = jjnr[jidx+3];
 161             j_coord_offsetA  = DIM*jnrA;
 162             j_coord_offsetB  = DIM*jnrB;
 163             j_coord_offsetC  = DIM*jnrC;
 164             j_coord_offsetD  = DIM*jnrD;
 165
 166             /* load j atom coordinates */
 167             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 168                                               x+j_coord_offsetC,x+j_coord_offsetD,
 169                                               &jx0,&jy0,&jz0);
 170
 171             /* Calculate displacement vector */
 172             dx00             = _mm_sub_ps(ix0,jx0);
 173             dy00             = _mm_sub_ps(iy0,jy0);
 174             dz00             = _mm_sub_ps(iz0,jz0);
 175
 176             /* Calculate squared distance and things based on it */
 177             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 178
 179             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 180
 181             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 182
 183             /* Load parameters for j particles */
 184             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 185                                                               charge+jnrC+0,charge+jnrD+0);
 186
 187             /**************************
 188              * CALCULATE INTERACTIONS *
 189              **************************/
 190
 191             /* Compute parameters for interactions between i and j atoms */
 192             qq00             = _mm_mul_ps(iq0,jq0);
 193
 194             /* COULOMB ELECTROSTATICS */
 195             velec            = _mm_mul_ps(qq00,rinv00);
 196             felec            = _mm_mul_ps(velec,rinvsq00);
 197
 198             /* Update potential sum for this i atom from the interaction with this j atom. */
 199             velecsum         = _mm_add_ps(velecsum,velec);
 200
 201             fscal            = felec;
 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             /* Inner loop uses 31 flops */
 218         }
 219
 220         if(jidx<j_index_end)
 221         {
 222
 223             /* Get j neighbor index, and coordinate index */
 224             jnrlistA         = jjnr[jidx];
 225             jnrlistB         = jjnr[jidx+1];
 226             jnrlistC         = jjnr[jidx+2];
 227             jnrlistD         = jjnr[jidx+3];
 228             /* Sign of each element will be negative for non-real atoms.
 229              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 230              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 231              */
 232             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 233             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 234             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 235             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 236             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 237             j_coord_offsetA  = DIM*jnrA;
 238             j_coord_offsetB  = DIM*jnrB;
 239             j_coord_offsetC  = DIM*jnrC;
 240             j_coord_offsetD  = DIM*jnrD;
 241
 242             /* load j atom coordinates */
 243             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 244                                               x+j_coord_offsetC,x+j_coord_offsetD,
 245                                               &jx0,&jy0,&jz0);
 246
 247             /* Calculate displacement vector */
 248             dx00             = _mm_sub_ps(ix0,jx0);
 249             dy00             = _mm_sub_ps(iy0,jy0);
 250             dz00             = _mm_sub_ps(iz0,jz0);
 251
 252             /* Calculate squared distance and things based on it */
 253             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 254
 255             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 256
 257             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 258
 259             /* Load parameters for j particles */
 260             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 261                                                               charge+jnrC+0,charge+jnrD+0);
 262
 263             /**************************
 264              * CALCULATE INTERACTIONS *
 265              **************************/
 266
 267             /* Compute parameters for interactions between i and j atoms */
 268             qq00             = _mm_mul_ps(iq0,jq0);
 269
 270             /* COULOMB ELECTROSTATICS */
 271             velec            = _mm_mul_ps(qq00,rinv00);
 272             felec            = _mm_mul_ps(velec,rinvsq00);
 273
 274             /* Update potential sum for this i atom from the interaction with this j atom. */
 275             velec            = _mm_andnot_ps(dummy_mask,velec);
 276             velecsum         = _mm_add_ps(velecsum,velec);
 277
 278             fscal            = felec;
 279
 280             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 281
 282              /* Update vectorial force */
 283             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 284             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 285             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 286
 287             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 288             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 289             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 290             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 291             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 292                                                    _mm_mul_ps(dx00,fscal),
 293                                                    _mm_mul_ps(dy00,fscal),
 294                                                    _mm_mul_ps(dz00,fscal));
 295
 296             /* Inner loop uses 31 flops */
 297         }
 298
 299         /* End of innermost loop */
 300
 301         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 302                                               f+i_coord_offset,fshift+i_shift_offset);
 303
 304         ggid                        = gid[iidx];
 305         /* Update potential energies */
 306         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 307
 308         /* Increment number of inner iterations */
 309         inneriter                  += j_index_end - j_index_start;
 310
 311         /* Outer loop uses 8 flops */
 312     }
 313
 314     /* Increment number of outer iterations */
 315     outeriter        += nri;
 316
 317     /* Update outer/inner flops */
 318
 319     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*31);
 320 }
 321 /*
 322  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_avx_128_fma_single
 323  * Electrostatics interaction: Coulomb
 324  * VdW interaction:            None
 325  * Geometry:                   Particle-Particle
 326  * Calculate force/pot:        Force
 327  */
 328 void
 329 nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_avx_128_fma_single
 330                     (t_nblist                    * gmx_restrict       nlist,
 331                      rvec                        * gmx_restrict          xx,
 332                      rvec                        * gmx_restrict          ff,
 333                      t_forcerec                  * gmx_restrict          fr,
 334                      t_mdatoms                   * gmx_restrict     mdatoms,
 335                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 336                      t_nrnb                      * gmx_restrict        nrnb)
 337 {
 338     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 339      * just 0 for non-waters.
 340      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 341      * jnr indices corresponding to data put in the four positions in the SIMD register.
 342      */
 343     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 344     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 345     int              jnrA,jnrB,jnrC,jnrD;
 346     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 347     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 348     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 349     real             rcutoff_scalar;
 350     real             *shiftvec,*fshift,*x,*f;
 351     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 352     real             scratch[4*DIM];
 353     __m128           fscal,rcutoff,rcutoff2,jidxall;
 354     int              vdwioffset0;
 355     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 356     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 357     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 358     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 359     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 360     real             *charge;
 361     __m128           dummy_mask,cutoff_mask;
 362     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 363     __m128           one     = _mm_set1_ps(1.0);
 364     __m128           two     = _mm_set1_ps(2.0);
 365     x                = xx[0];
 366     f                = ff[0];
 367
 368     nri              = nlist->nri;
 369     iinr             = nlist->iinr;
 370     jindex           = nlist->jindex;
 371     jjnr             = nlist->jjnr;
 372     shiftidx         = nlist->shift;
 373     gid              = nlist->gid;
 374     shiftvec         = fr->shift_vec[0];
 375     fshift           = fr->fshift[0];
 376     facel            = _mm_set1_ps(fr->epsfac);
 377     charge           = mdatoms->chargeA;
 378
 379     /* Avoid stupid compiler warnings */
 380     jnrA = jnrB = jnrC = jnrD = 0;
 381     j_coord_offsetA = 0;
 382     j_coord_offsetB = 0;
 383     j_coord_offsetC = 0;
 384     j_coord_offsetD = 0;
 385
 386     outeriter        = 0;
 387     inneriter        = 0;
 388
 389     for(iidx=0;iidx<4*DIM;iidx++)
 390     {
 391         scratch[iidx] = 0.0;
 392     }
 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_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 410
 411         fix0             = _mm_setzero_ps();
 412         fiy0             = _mm_setzero_ps();
 413         fiz0             = _mm_setzero_ps();
 414
 415         /* Load parameters for i particles */
 416         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 417
 418         /* Start inner kernel loop */
 419         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 420         {
 421
 422             /* Get j neighbor index, and coordinate index */
 423             jnrA             = jjnr[jidx];
 424             jnrB             = jjnr[jidx+1];
 425             jnrC             = jjnr[jidx+2];
 426             jnrD             = jjnr[jidx+3];
 427             j_coord_offsetA  = DIM*jnrA;
 428             j_coord_offsetB  = DIM*jnrB;
 429             j_coord_offsetC  = DIM*jnrC;
 430             j_coord_offsetD  = DIM*jnrD;
 431
 432             /* load j atom coordinates */
 433             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 434                                               x+j_coord_offsetC,x+j_coord_offsetD,
 435                                               &jx0,&jy0,&jz0);
 436
 437             /* Calculate displacement vector */
 438             dx00             = _mm_sub_ps(ix0,jx0);
 439             dy00             = _mm_sub_ps(iy0,jy0);
 440             dz00             = _mm_sub_ps(iz0,jz0);
 441
 442             /* Calculate squared distance and things based on it */
 443             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 444
 445             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 446
 447             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 448
 449             /* Load parameters for j particles */
 450             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 451                                                               charge+jnrC+0,charge+jnrD+0);
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             /* Compute parameters for interactions between i and j atoms */
 458             qq00             = _mm_mul_ps(iq0,jq0);
 459
 460             /* COULOMB ELECTROSTATICS */
 461             velec            = _mm_mul_ps(qq00,rinv00);
 462             felec            = _mm_mul_ps(velec,rinvsq00);
 463
 464             fscal            = felec;
 465
 466              /* Update vectorial force */
 467             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 468             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 469             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 470
 471             fjptrA             = f+j_coord_offsetA;
 472             fjptrB             = f+j_coord_offsetB;
 473             fjptrC             = f+j_coord_offsetC;
 474             fjptrD             = f+j_coord_offsetD;
 475             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 476                                                    _mm_mul_ps(dx00,fscal),
 477                                                    _mm_mul_ps(dy00,fscal),
 478                                                    _mm_mul_ps(dz00,fscal));
 479
 480             /* Inner loop uses 30 flops */
 481         }
 482
 483         if(jidx<j_index_end)
 484         {
 485
 486             /* Get j neighbor index, and coordinate index */
 487             jnrlistA         = jjnr[jidx];
 488             jnrlistB         = jjnr[jidx+1];
 489             jnrlistC         = jjnr[jidx+2];
 490             jnrlistD         = jjnr[jidx+3];
 491             /* Sign of each element will be negative for non-real atoms.
 492              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 493              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 494              */
 495             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 496             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 497             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 498             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 499             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 500             j_coord_offsetA  = DIM*jnrA;
 501             j_coord_offsetB  = DIM*jnrB;
 502             j_coord_offsetC  = DIM*jnrC;
 503             j_coord_offsetD  = DIM*jnrD;
 504
 505             /* load j atom coordinates */
 506             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 507                                               x+j_coord_offsetC,x+j_coord_offsetD,
 508                                               &jx0,&jy0,&jz0);
 509
 510             /* Calculate displacement vector */
 511             dx00             = _mm_sub_ps(ix0,jx0);
 512             dy00             = _mm_sub_ps(iy0,jy0);
 513             dz00             = _mm_sub_ps(iz0,jz0);
 514
 515             /* Calculate squared distance and things based on it */
 516             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 517
 518             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 519
 520             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 521
 522             /* Load parameters for j particles */
 523             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 524                                                               charge+jnrC+0,charge+jnrD+0);
 525
 526             /**************************
 527              * CALCULATE INTERACTIONS *
 528              **************************/
 529
 530             /* Compute parameters for interactions between i and j atoms */
 531             qq00             = _mm_mul_ps(iq0,jq0);
 532
 533             /* COULOMB ELECTROSTATICS */
 534             velec            = _mm_mul_ps(qq00,rinv00);
 535             felec            = _mm_mul_ps(velec,rinvsq00);
 536
 537             fscal            = felec;
 538
 539             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 540
 541              /* Update vectorial force */
 542             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 543             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 544             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 545
 546             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 547             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 548             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 549             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 550             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 551                                                    _mm_mul_ps(dx00,fscal),
 552                                                    _mm_mul_ps(dy00,fscal),
 553                                                    _mm_mul_ps(dz00,fscal));
 554
 555             /* Inner loop uses 30 flops */
 556         }
 557
 558         /* End of innermost loop */
 559
 560         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 561                                               f+i_coord_offset,fshift+i_shift_offset);
 562
 563         /* Increment number of inner iterations */
 564         inneriter                  += j_index_end - j_index_start;
 565
 566         /* Outer loop uses 7 flops */
 567     }
 568
 569     /* Increment number of outer iterations */
 570     outeriter        += nri;
 571
 572     /* Update outer/inner flops */
 573
 574     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*30);
 575 }