src/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCoul_VdwNone_GeomP1P1_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_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_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_sse2_single
  38  * Electrostatics interaction: Coulomb
  39  * VdW interaction:            None
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_sse2_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 SSE, 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              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             shX,shY,shZ,rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  69     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  70     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  71     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  72     real             *charge;
  73     __m128           dummy_mask,cutoff_mask;
  74     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  75     __m128           one     = _mm_set1_ps(1.0);
  76     __m128           two     = _mm_set1_ps(2.0);
  77     x                = xx[0];
  78     f                = ff[0];
  79
  80     nri              = nlist->nri;
  81     iinr             = nlist->iinr;
  82     jindex           = nlist->jindex;
  83     jjnr             = nlist->jjnr;
  84     shiftidx         = nlist->shift;
  85     gid              = nlist->gid;
  86     shiftvec         = fr->shift_vec[0];
  87     fshift           = fr->fshift[0];
  88     facel            = _mm_set1_ps(fr->epsfac);
  89     charge           = mdatoms->chargeA;
  90
  91     /* Avoid stupid compiler warnings */
  92     jnrA = jnrB = jnrC = jnrD = 0;
  93     j_coord_offsetA = 0;
  94     j_coord_offsetB = 0;
  95     j_coord_offsetC = 0;
  96     j_coord_offsetD = 0;
  97
  98     outeriter        = 0;
  99     inneriter        = 0;
 100
 101     /* Start outer loop over neighborlists */
 102     for(iidx=0; iidx<nri; iidx++)
 103     {
 104         /* Load shift vector for this list */
 105         i_shift_offset   = DIM*shiftidx[iidx];
 106         shX              = shiftvec[i_shift_offset+XX];
 107         shY              = shiftvec[i_shift_offset+YY];
 108         shZ              = shiftvec[i_shift_offset+ZZ];
 109
 110         /* Load limits for loop over neighbors */
 111         j_index_start    = jindex[iidx];
 112         j_index_end      = jindex[iidx+1];
 113
 114         /* Get outer coordinate index */
 115         inr              = iinr[iidx];
 116         i_coord_offset   = DIM*inr;
 117
 118         /* Load i particle coords and add shift vector */
 119         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 120         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 121         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 122
 123         fix0             = _mm_setzero_ps();
 124         fiy0             = _mm_setzero_ps();
 125         fiz0             = _mm_setzero_ps();
 126
 127         /* Load parameters for i particles */
 128         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 129
 130         /* Reset potential sums */
 131         velecsum         = _mm_setzero_ps();
 132
 133         /* Start inner kernel loop */
 134         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 135         {
 136
 137             /* Get j neighbor index, and coordinate index */
 138             jnrA             = jjnr[jidx];
 139             jnrB             = jjnr[jidx+1];
 140             jnrC             = jjnr[jidx+2];
 141             jnrD             = jjnr[jidx+3];
 142
 143             j_coord_offsetA  = DIM*jnrA;
 144             j_coord_offsetB  = DIM*jnrB;
 145             j_coord_offsetC  = DIM*jnrC;
 146             j_coord_offsetD  = DIM*jnrD;
 147
 148             /* load j atom coordinates */
 149             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 150                                               x+j_coord_offsetC,x+j_coord_offsetD,
 151                                               &jx0,&jy0,&jz0);
 152
 153             /* Calculate displacement vector */
 154             dx00             = _mm_sub_ps(ix0,jx0);
 155             dy00             = _mm_sub_ps(iy0,jy0);
 156             dz00             = _mm_sub_ps(iz0,jz0);
 157
 158             /* Calculate squared distance and things based on it */
 159             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 160
 161             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 162
 163             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 164
 165             /* Load parameters for j particles */
 166             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 167                                                               charge+jnrC+0,charge+jnrD+0);
 168
 169             /**************************
 170              * CALCULATE INTERACTIONS *
 171              **************************/
 172
 173             /* Compute parameters for interactions between i and j atoms */
 174             qq00             = _mm_mul_ps(iq0,jq0);
 175
 176             /* COULOMB ELECTROSTATICS */
 177             velec            = _mm_mul_ps(qq00,rinv00);
 178             felec            = _mm_mul_ps(velec,rinvsq00);
 179
 180             /* Update potential sum for this i atom from the interaction with this j atom. */
 181             velecsum         = _mm_add_ps(velecsum,velec);
 182
 183             fscal            = felec;
 184
 185             /* Calculate temporary vectorial force */
 186             tx               = _mm_mul_ps(fscal,dx00);
 187             ty               = _mm_mul_ps(fscal,dy00);
 188             tz               = _mm_mul_ps(fscal,dz00);
 189
 190             /* Update vectorial force */
 191             fix0             = _mm_add_ps(fix0,tx);
 192             fiy0             = _mm_add_ps(fiy0,ty);
 193             fiz0             = _mm_add_ps(fiz0,tz);
 194
 195             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 196                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 197                                                    tx,ty,tz);
 198
 199             /* Inner loop uses 28 flops */
 200         }
 201
 202         if(jidx<j_index_end)
 203         {
 204
 205             /* Get j neighbor index, and coordinate index */
 206             jnrA             = jjnr[jidx];
 207             jnrB             = jjnr[jidx+1];
 208             jnrC             = jjnr[jidx+2];
 209             jnrD             = jjnr[jidx+3];
 210
 211             /* Sign of each element will be negative for non-real atoms.
 212              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 213              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 214              */
 215             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 216             jnrA       = (jnrA>=0) ? jnrA : 0;
 217             jnrB       = (jnrB>=0) ? jnrB : 0;
 218             jnrC       = (jnrC>=0) ? jnrC : 0;
 219             jnrD       = (jnrD>=0) ? jnrD : 0;
 220
 221             j_coord_offsetA  = DIM*jnrA;
 222             j_coord_offsetB  = DIM*jnrB;
 223             j_coord_offsetC  = DIM*jnrC;
 224             j_coord_offsetD  = DIM*jnrD;
 225
 226             /* load j atom coordinates */
 227             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 228                                               x+j_coord_offsetC,x+j_coord_offsetD,
 229                                               &jx0,&jy0,&jz0);
 230
 231             /* Calculate displacement vector */
 232             dx00             = _mm_sub_ps(ix0,jx0);
 233             dy00             = _mm_sub_ps(iy0,jy0);
 234             dz00             = _mm_sub_ps(iz0,jz0);
 235
 236             /* Calculate squared distance and things based on it */
 237             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 238
 239             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 240
 241             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 242
 243             /* Load parameters for j particles */
 244             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 245                                                               charge+jnrC+0,charge+jnrD+0);
 246
 247             /**************************
 248              * CALCULATE INTERACTIONS *
 249              **************************/
 250
 251             /* Compute parameters for interactions between i and j atoms */
 252             qq00             = _mm_mul_ps(iq0,jq0);
 253
 254             /* COULOMB ELECTROSTATICS */
 255             velec            = _mm_mul_ps(qq00,rinv00);
 256             felec            = _mm_mul_ps(velec,rinvsq00);
 257
 258             /* Update potential sum for this i atom from the interaction with this j atom. */
 259             velec            = _mm_andnot_ps(dummy_mask,velec);
 260             velecsum         = _mm_add_ps(velecsum,velec);
 261
 262             fscal            = felec;
 263
 264             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 265
 266             /* Calculate temporary vectorial force */
 267             tx               = _mm_mul_ps(fscal,dx00);
 268             ty               = _mm_mul_ps(fscal,dy00);
 269             tz               = _mm_mul_ps(fscal,dz00);
 270
 271             /* Update vectorial force */
 272             fix0             = _mm_add_ps(fix0,tx);
 273             fiy0             = _mm_add_ps(fiy0,ty);
 274             fiz0             = _mm_add_ps(fiz0,tz);
 275
 276             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 277                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 278                                                    tx,ty,tz);
 279
 280             /* Inner loop uses 28 flops */
 281         }
 282
 283         /* End of innermost loop */
 284
 285         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 286                                               f+i_coord_offset,fshift+i_shift_offset);
 287
 288         ggid                        = gid[iidx];
 289         /* Update potential energies */
 290         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 291
 292         /* Increment number of inner iterations */
 293         inneriter                  += j_index_end - j_index_start;
 294
 295         /* Outer loop uses 11 flops */
 296     }
 297
 298     /* Increment number of outer iterations */
 299     outeriter        += nri;
 300
 301     /* Update outer/inner flops */
 302
 303     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*11 + inneriter*28);
 304 }
 305 /*
 306  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_sse2_single
 307  * Electrostatics interaction: Coulomb
 308  * VdW interaction:            None
 309  * Geometry:                   Particle-Particle
 310  * Calculate force/pot:        Force
 311  */
 312 void
 313 nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_sse2_single
 314                     (t_nblist * gmx_restrict                nlist,
 315                      rvec * gmx_restrict                    xx,
 316                      rvec * gmx_restrict                    ff,
 317                      t_forcerec * gmx_restrict              fr,
 318                      t_mdatoms * gmx_restrict               mdatoms,
 319                      nb_kernel_data_t * gmx_restrict        kernel_data,
 320                      t_nrnb * gmx_restrict                  nrnb)
 321 {
 322     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 323      * just 0 for non-waters.
 324      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 325      * jnr indices corresponding to data put in the four positions in the SIMD register.
 326      */
 327     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 328     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 329     int              jnrA,jnrB,jnrC,jnrD;
 330     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 331     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 332     real             shX,shY,shZ,rcutoff_scalar;
 333     real             *shiftvec,*fshift,*x,*f;
 334     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 335     int              vdwioffset0;
 336     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 337     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 338     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 339     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 340     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 341     real             *charge;
 342     __m128           dummy_mask,cutoff_mask;
 343     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 344     __m128           one     = _mm_set1_ps(1.0);
 345     __m128           two     = _mm_set1_ps(2.0);
 346     x                = xx[0];
 347     f                = ff[0];
 348
 349     nri              = nlist->nri;
 350     iinr             = nlist->iinr;
 351     jindex           = nlist->jindex;
 352     jjnr             = nlist->jjnr;
 353     shiftidx         = nlist->shift;
 354     gid              = nlist->gid;
 355     shiftvec         = fr->shift_vec[0];
 356     fshift           = fr->fshift[0];
 357     facel            = _mm_set1_ps(fr->epsfac);
 358     charge           = mdatoms->chargeA;
 359
 360     /* Avoid stupid compiler warnings */
 361     jnrA = jnrB = jnrC = jnrD = 0;
 362     j_coord_offsetA = 0;
 363     j_coord_offsetB = 0;
 364     j_coord_offsetC = 0;
 365     j_coord_offsetD = 0;
 366
 367     outeriter        = 0;
 368     inneriter        = 0;
 369
 370     /* Start outer loop over neighborlists */
 371     for(iidx=0; iidx<nri; iidx++)
 372     {
 373         /* Load shift vector for this list */
 374         i_shift_offset   = DIM*shiftidx[iidx];
 375         shX              = shiftvec[i_shift_offset+XX];
 376         shY              = shiftvec[i_shift_offset+YY];
 377         shZ              = shiftvec[i_shift_offset+ZZ];
 378
 379         /* Load limits for loop over neighbors */
 380         j_index_start    = jindex[iidx];
 381         j_index_end      = jindex[iidx+1];
 382
 383         /* Get outer coordinate index */
 384         inr              = iinr[iidx];
 385         i_coord_offset   = DIM*inr;
 386
 387         /* Load i particle coords and add shift vector */
 388         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 389         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 390         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 391
 392         fix0             = _mm_setzero_ps();
 393         fiy0             = _mm_setzero_ps();
 394         fiz0             = _mm_setzero_ps();
 395
 396         /* Load parameters for i particles */
 397         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 398
 399         /* Start inner kernel loop */
 400         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 401         {
 402
 403             /* Get j neighbor index, and coordinate index */
 404             jnrA             = jjnr[jidx];
 405             jnrB             = jjnr[jidx+1];
 406             jnrC             = jjnr[jidx+2];
 407             jnrD             = jjnr[jidx+3];
 408
 409             j_coord_offsetA  = DIM*jnrA;
 410             j_coord_offsetB  = DIM*jnrB;
 411             j_coord_offsetC  = DIM*jnrC;
 412             j_coord_offsetD  = DIM*jnrD;
 413
 414             /* load j atom coordinates */
 415             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 416                                               x+j_coord_offsetC,x+j_coord_offsetD,
 417                                               &jx0,&jy0,&jz0);
 418
 419             /* Calculate displacement vector */
 420             dx00             = _mm_sub_ps(ix0,jx0);
 421             dy00             = _mm_sub_ps(iy0,jy0);
 422             dz00             = _mm_sub_ps(iz0,jz0);
 423
 424             /* Calculate squared distance and things based on it */
 425             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 426
 427             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 428
 429             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 430
 431             /* Load parameters for j particles */
 432             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 433                                                               charge+jnrC+0,charge+jnrD+0);
 434
 435             /**************************
 436              * CALCULATE INTERACTIONS *
 437              **************************/
 438
 439             /* Compute parameters for interactions between i and j atoms */
 440             qq00             = _mm_mul_ps(iq0,jq0);
 441
 442             /* COULOMB ELECTROSTATICS */
 443             velec            = _mm_mul_ps(qq00,rinv00);
 444             felec            = _mm_mul_ps(velec,rinvsq00);
 445
 446             fscal            = felec;
 447
 448             /* Calculate temporary vectorial force */
 449             tx               = _mm_mul_ps(fscal,dx00);
 450             ty               = _mm_mul_ps(fscal,dy00);
 451             tz               = _mm_mul_ps(fscal,dz00);
 452
 453             /* Update vectorial force */
 454             fix0             = _mm_add_ps(fix0,tx);
 455             fiy0             = _mm_add_ps(fiy0,ty);
 456             fiz0             = _mm_add_ps(fiz0,tz);
 457
 458             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 459                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 460                                                    tx,ty,tz);
 461
 462             /* Inner loop uses 27 flops */
 463         }
 464
 465         if(jidx<j_index_end)
 466         {
 467
 468             /* Get j neighbor index, and coordinate index */
 469             jnrA             = jjnr[jidx];
 470             jnrB             = jjnr[jidx+1];
 471             jnrC             = jjnr[jidx+2];
 472             jnrD             = jjnr[jidx+3];
 473
 474             /* Sign of each element will be negative for non-real atoms.
 475              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 476              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 477              */
 478             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 479             jnrA       = (jnrA>=0) ? jnrA : 0;
 480             jnrB       = (jnrB>=0) ? jnrB : 0;
 481             jnrC       = (jnrC>=0) ? jnrC : 0;
 482             jnrD       = (jnrD>=0) ? jnrD : 0;
 483
 484             j_coord_offsetA  = DIM*jnrA;
 485             j_coord_offsetB  = DIM*jnrB;
 486             j_coord_offsetC  = DIM*jnrC;
 487             j_coord_offsetD  = DIM*jnrD;
 488
 489             /* load j atom coordinates */
 490             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 491                                               x+j_coord_offsetC,x+j_coord_offsetD,
 492                                               &jx0,&jy0,&jz0);
 493
 494             /* Calculate displacement vector */
 495             dx00             = _mm_sub_ps(ix0,jx0);
 496             dy00             = _mm_sub_ps(iy0,jy0);
 497             dz00             = _mm_sub_ps(iz0,jz0);
 498
 499             /* Calculate squared distance and things based on it */
 500             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 501
 502             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 503
 504             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 505
 506             /* Load parameters for j particles */
 507             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 508                                                               charge+jnrC+0,charge+jnrD+0);
 509
 510             /**************************
 511              * CALCULATE INTERACTIONS *
 512              **************************/
 513
 514             /* Compute parameters for interactions between i and j atoms */
 515             qq00             = _mm_mul_ps(iq0,jq0);
 516
 517             /* COULOMB ELECTROSTATICS */
 518             velec            = _mm_mul_ps(qq00,rinv00);
 519             felec            = _mm_mul_ps(velec,rinvsq00);
 520
 521             fscal            = felec;
 522
 523             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 524
 525             /* Calculate temporary vectorial force */
 526             tx               = _mm_mul_ps(fscal,dx00);
 527             ty               = _mm_mul_ps(fscal,dy00);
 528             tz               = _mm_mul_ps(fscal,dz00);
 529
 530             /* Update vectorial force */
 531             fix0             = _mm_add_ps(fix0,tx);
 532             fiy0             = _mm_add_ps(fiy0,ty);
 533             fiz0             = _mm_add_ps(fiz0,tz);
 534
 535             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 536                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 537                                                    tx,ty,tz);
 538
 539             /* Inner loop uses 27 flops */
 540         }
 541
 542         /* End of innermost loop */
 543
 544         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 545                                               f+i_coord_offset,fshift+i_shift_offset);
 546
 547         /* Increment number of inner iterations */
 548         inneriter                  += j_index_end - j_index_start;
 549
 550         /* Outer loop uses 10 flops */
 551     }
 552
 553     /* Increment number of outer iterations */
 554     outeriter        += nri;
 555
 556     /* Update outer/inner flops */
 557
 558     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*10 + inneriter*27);
 559 }