src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecRFCut_VdwNone_GeomP1P1_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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 sse4_1_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse4_1_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomP1P1_VF_sse4_1_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            None
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_VF_sse4_1_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwjidx0A,vdwjidx0B;
  82     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  83     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  84     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     __m128d          dummy_mask,cutoff_mask;
  87     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  88     __m128d          one     = _mm_set1_pd(1.0);
  89     __m128d          two     = _mm_set1_pd(2.0);
  90     x                = xx[0];
  91     f                = ff[0];
  92
  93     nri              = nlist->nri;
  94     iinr             = nlist->iinr;
  95     jindex           = nlist->jindex;
  96     jjnr             = nlist->jjnr;
  97     shiftidx         = nlist->shift;
  98     gid              = nlist->gid;
  99     shiftvec         = fr->shift_vec[0];
 100     fshift           = fr->fshift[0];
 101     facel            = _mm_set1_pd(fr->ic->epsfac);
 102     charge           = mdatoms->chargeA;
 103     krf              = _mm_set1_pd(fr->ic->k_rf);
 104     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 105     crf              = _mm_set1_pd(fr->ic->c_rf);
 106
 107     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 108     rcutoff_scalar   = fr->ic->rcoulomb;
 109     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 110     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 111
 112     /* Avoid stupid compiler warnings */
 113     jnrA = jnrB = 0;
 114     j_coord_offsetA = 0;
 115     j_coord_offsetB = 0;
 116
 117     outeriter        = 0;
 118     inneriter        = 0;
 119
 120     /* Start outer loop over neighborlists */
 121     for(iidx=0; iidx<nri; iidx++)
 122     {
 123         /* Load shift vector for this list */
 124         i_shift_offset   = DIM*shiftidx[iidx];
 125
 126         /* Load limits for loop over neighbors */
 127         j_index_start    = jindex[iidx];
 128         j_index_end      = jindex[iidx+1];
 129
 130         /* Get outer coordinate index */
 131         inr              = iinr[iidx];
 132         i_coord_offset   = DIM*inr;
 133
 134         /* Load i particle coords and add shift vector */
 135         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 136
 137         fix0             = _mm_setzero_pd();
 138         fiy0             = _mm_setzero_pd();
 139         fiz0             = _mm_setzero_pd();
 140
 141         /* Load parameters for i particles */
 142         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 143
 144         /* Reset potential sums */
 145         velecsum         = _mm_setzero_pd();
 146
 147         /* Start inner kernel loop */
 148         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 149         {
 150
 151             /* Get j neighbor index, and coordinate index */
 152             jnrA             = jjnr[jidx];
 153             jnrB             = jjnr[jidx+1];
 154             j_coord_offsetA  = DIM*jnrA;
 155             j_coord_offsetB  = DIM*jnrB;
 156
 157             /* load j atom coordinates */
 158             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 159                                               &jx0,&jy0,&jz0);
 160
 161             /* Calculate displacement vector */
 162             dx00             = _mm_sub_pd(ix0,jx0);
 163             dy00             = _mm_sub_pd(iy0,jy0);
 164             dz00             = _mm_sub_pd(iz0,jz0);
 165
 166             /* Calculate squared distance and things based on it */
 167             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 168
 169             rinv00           = sse41_invsqrt_d(rsq00);
 170
 171             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 172
 173             /* Load parameters for j particles */
 174             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 175
 176             /**************************
 177              * CALCULATE INTERACTIONS *
 178              **************************/
 179
 180             if (gmx_mm_any_lt(rsq00,rcutoff2))
 181             {
 182
 183             /* Compute parameters for interactions between i and j atoms */
 184             qq00             = _mm_mul_pd(iq0,jq0);
 185
 186             /* REACTION-FIELD ELECTROSTATICS */
 187             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 188             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 189
 190             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 191
 192             /* Update potential sum for this i atom from the interaction with this j atom. */
 193             velec            = _mm_and_pd(velec,cutoff_mask);
 194             velecsum         = _mm_add_pd(velecsum,velec);
 195
 196             fscal            = felec;
 197
 198             fscal            = _mm_and_pd(fscal,cutoff_mask);
 199
 200             /* Calculate temporary vectorial force */
 201             tx               = _mm_mul_pd(fscal,dx00);
 202             ty               = _mm_mul_pd(fscal,dy00);
 203             tz               = _mm_mul_pd(fscal,dz00);
 204
 205             /* Update vectorial force */
 206             fix0             = _mm_add_pd(fix0,tx);
 207             fiy0             = _mm_add_pd(fiy0,ty);
 208             fiz0             = _mm_add_pd(fiz0,tz);
 209
 210             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 211
 212             }
 213
 214             /* Inner loop uses 36 flops */
 215         }
 216
 217         if(jidx<j_index_end)
 218         {
 219
 220             jnrA             = jjnr[jidx];
 221             j_coord_offsetA  = DIM*jnrA;
 222
 223             /* load j atom coordinates */
 224             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 225                                               &jx0,&jy0,&jz0);
 226
 227             /* Calculate displacement vector */
 228             dx00             = _mm_sub_pd(ix0,jx0);
 229             dy00             = _mm_sub_pd(iy0,jy0);
 230             dz00             = _mm_sub_pd(iz0,jz0);
 231
 232             /* Calculate squared distance and things based on it */
 233             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 234
 235             rinv00           = sse41_invsqrt_d(rsq00);
 236
 237             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 238
 239             /* Load parameters for j particles */
 240             jq0              = _mm_load_sd(charge+jnrA+0);
 241
 242             /**************************
 243              * CALCULATE INTERACTIONS *
 244              **************************/
 245
 246             if (gmx_mm_any_lt(rsq00,rcutoff2))
 247             {
 248
 249             /* Compute parameters for interactions between i and j atoms */
 250             qq00             = _mm_mul_pd(iq0,jq0);
 251
 252             /* REACTION-FIELD ELECTROSTATICS */
 253             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 254             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 255
 256             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 257
 258             /* Update potential sum for this i atom from the interaction with this j atom. */
 259             velec            = _mm_and_pd(velec,cutoff_mask);
 260             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 261             velecsum         = _mm_add_pd(velecsum,velec);
 262
 263             fscal            = felec;
 264
 265             fscal            = _mm_and_pd(fscal,cutoff_mask);
 266
 267             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 268
 269             /* Calculate temporary vectorial force */
 270             tx               = _mm_mul_pd(fscal,dx00);
 271             ty               = _mm_mul_pd(fscal,dy00);
 272             tz               = _mm_mul_pd(fscal,dz00);
 273
 274             /* Update vectorial force */
 275             fix0             = _mm_add_pd(fix0,tx);
 276             fiy0             = _mm_add_pd(fiy0,ty);
 277             fiz0             = _mm_add_pd(fiz0,tz);
 278
 279             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 280
 281             }
 282
 283             /* Inner loop uses 36 flops */
 284         }
 285
 286         /* End of innermost loop */
 287
 288         gmx_mm_update_iforce_1atom_swizzle_pd(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_pd(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*36);
 307 }
 308 /*
 309  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_sse4_1_double
 310  * Electrostatics interaction: ReactionField
 311  * VdW interaction:            None
 312  * Geometry:                   Particle-Particle
 313  * Calculate force/pot:        Force
 314  */
 315 void
 316 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_sse4_1_double
 317                     (t_nblist                    * gmx_restrict       nlist,
 318                      rvec                        * gmx_restrict          xx,
 319                      rvec                        * gmx_restrict          ff,
 320                      struct t_forcerec           * gmx_restrict          fr,
 321                      t_mdatoms                   * gmx_restrict     mdatoms,
 322                      nb_kernel_data_t gmx_unused * 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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
 333     int              j_coord_offsetA,j_coord_offsetB;
 334     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 335     real             rcutoff_scalar;
 336     real             *shiftvec,*fshift,*x,*f;
 337     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 338     int              vdwioffset0;
 339     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 340     int              vdwjidx0A,vdwjidx0B;
 341     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 342     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 343     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 344     real             *charge;
 345     __m128d          dummy_mask,cutoff_mask;
 346     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 347     __m128d          one     = _mm_set1_pd(1.0);
 348     __m128d          two     = _mm_set1_pd(2.0);
 349     x                = xx[0];
 350     f                = ff[0];
 351
 352     nri              = nlist->nri;
 353     iinr             = nlist->iinr;
 354     jindex           = nlist->jindex;
 355     jjnr             = nlist->jjnr;
 356     shiftidx         = nlist->shift;
 357     gid              = nlist->gid;
 358     shiftvec         = fr->shift_vec[0];
 359     fshift           = fr->fshift[0];
 360     facel            = _mm_set1_pd(fr->ic->epsfac);
 361     charge           = mdatoms->chargeA;
 362     krf              = _mm_set1_pd(fr->ic->k_rf);
 363     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 364     crf              = _mm_set1_pd(fr->ic->c_rf);
 365
 366     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 367     rcutoff_scalar   = fr->ic->rcoulomb;
 368     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 369     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 370
 371     /* Avoid stupid compiler warnings */
 372     jnrA = jnrB = 0;
 373     j_coord_offsetA = 0;
 374     j_coord_offsetB = 0;
 375
 376     outeriter        = 0;
 377     inneriter        = 0;
 378
 379     /* Start outer loop over neighborlists */
 380     for(iidx=0; iidx<nri; iidx++)
 381     {
 382         /* Load shift vector for this list */
 383         i_shift_offset   = DIM*shiftidx[iidx];
 384
 385         /* Load limits for loop over neighbors */
 386         j_index_start    = jindex[iidx];
 387         j_index_end      = jindex[iidx+1];
 388
 389         /* Get outer coordinate index */
 390         inr              = iinr[iidx];
 391         i_coord_offset   = DIM*inr;
 392
 393         /* Load i particle coords and add shift vector */
 394         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 395
 396         fix0             = _mm_setzero_pd();
 397         fiy0             = _mm_setzero_pd();
 398         fiz0             = _mm_setzero_pd();
 399
 400         /* Load parameters for i particles */
 401         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 402
 403         /* Start inner kernel loop */
 404         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 405         {
 406
 407             /* Get j neighbor index, and coordinate index */
 408             jnrA             = jjnr[jidx];
 409             jnrB             = jjnr[jidx+1];
 410             j_coord_offsetA  = DIM*jnrA;
 411             j_coord_offsetB  = DIM*jnrB;
 412
 413             /* load j atom coordinates */
 414             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 415                                               &jx0,&jy0,&jz0);
 416
 417             /* Calculate displacement vector */
 418             dx00             = _mm_sub_pd(ix0,jx0);
 419             dy00             = _mm_sub_pd(iy0,jy0);
 420             dz00             = _mm_sub_pd(iz0,jz0);
 421
 422             /* Calculate squared distance and things based on it */
 423             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 424
 425             rinv00           = sse41_invsqrt_d(rsq00);
 426
 427             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 428
 429             /* Load parameters for j particles */
 430             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             if (gmx_mm_any_lt(rsq00,rcutoff2))
 437             {
 438
 439             /* Compute parameters for interactions between i and j atoms */
 440             qq00             = _mm_mul_pd(iq0,jq0);
 441
 442             /* REACTION-FIELD ELECTROSTATICS */
 443             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 444
 445             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 446
 447             fscal            = felec;
 448
 449             fscal            = _mm_and_pd(fscal,cutoff_mask);
 450
 451             /* Calculate temporary vectorial force */
 452             tx               = _mm_mul_pd(fscal,dx00);
 453             ty               = _mm_mul_pd(fscal,dy00);
 454             tz               = _mm_mul_pd(fscal,dz00);
 455
 456             /* Update vectorial force */
 457             fix0             = _mm_add_pd(fix0,tx);
 458             fiy0             = _mm_add_pd(fiy0,ty);
 459             fiz0             = _mm_add_pd(fiz0,tz);
 460
 461             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 462
 463             }
 464
 465             /* Inner loop uses 30 flops */
 466         }
 467
 468         if(jidx<j_index_end)
 469         {
 470
 471             jnrA             = jjnr[jidx];
 472             j_coord_offsetA  = DIM*jnrA;
 473
 474             /* load j atom coordinates */
 475             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 476                                               &jx0,&jy0,&jz0);
 477
 478             /* Calculate displacement vector */
 479             dx00             = _mm_sub_pd(ix0,jx0);
 480             dy00             = _mm_sub_pd(iy0,jy0);
 481             dz00             = _mm_sub_pd(iz0,jz0);
 482
 483             /* Calculate squared distance and things based on it */
 484             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 485
 486             rinv00           = sse41_invsqrt_d(rsq00);
 487
 488             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 489
 490             /* Load parameters for j particles */
 491             jq0              = _mm_load_sd(charge+jnrA+0);
 492
 493             /**************************
 494              * CALCULATE INTERACTIONS *
 495              **************************/
 496
 497             if (gmx_mm_any_lt(rsq00,rcutoff2))
 498             {
 499
 500             /* Compute parameters for interactions between i and j atoms */
 501             qq00             = _mm_mul_pd(iq0,jq0);
 502
 503             /* REACTION-FIELD ELECTROSTATICS */
 504             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 505
 506             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 507
 508             fscal            = felec;
 509
 510             fscal            = _mm_and_pd(fscal,cutoff_mask);
 511
 512             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 513
 514             /* Calculate temporary vectorial force */
 515             tx               = _mm_mul_pd(fscal,dx00);
 516             ty               = _mm_mul_pd(fscal,dy00);
 517             tz               = _mm_mul_pd(fscal,dz00);
 518
 519             /* Update vectorial force */
 520             fix0             = _mm_add_pd(fix0,tx);
 521             fiy0             = _mm_add_pd(fiy0,ty);
 522             fiz0             = _mm_add_pd(fiz0,tz);
 523
 524             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 525
 526             }
 527
 528             /* Inner loop uses 30 flops */
 529         }
 530
 531         /* End of innermost loop */
 532
 533         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 534                                               f+i_coord_offset,fshift+i_shift_offset);
 535
 536         /* Increment number of inner iterations */
 537         inneriter                  += j_index_end - j_index_start;
 538
 539         /* Outer loop uses 7 flops */
 540     }
 541
 542     /* Increment number of outer iterations */
 543     outeriter        += nri;
 544
 545     /* Update outer/inner flops */
 546
 547     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*30);
 548 }