src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEw_VdwNone_GeomP1P1_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double 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 "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_double.h"
  50 #include "kernelutil_x86_sse4_1_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomP1P1_VF_sse4_1_double
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            None
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEw_VdwNone_GeomP1P1_VF_sse4_1_double
  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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwjidx0A,vdwjidx0B;
  85     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  86     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     __m128i          ewitab;
  90     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  91     real             *ewtab;
  92     __m128d          dummy_mask,cutoff_mask;
  93     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  94     __m128d          one     = _mm_set1_pd(1.0);
  95     __m128d          two     = _mm_set1_pd(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_pd(fr->epsfac);
 108     charge           = mdatoms->chargeA;
 109
 110     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 111     ewtab            = fr->ic->tabq_coul_FDV0;
 112     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 113     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 114
 115     /* Avoid stupid compiler warnings */
 116     jnrA = jnrB = 0;
 117     j_coord_offsetA = 0;
 118     j_coord_offsetB = 0;
 119
 120     outeriter        = 0;
 121     inneriter        = 0;
 122
 123     /* Start outer loop over neighborlists */
 124     for(iidx=0; iidx<nri; iidx++)
 125     {
 126         /* Load shift vector for this list */
 127         i_shift_offset   = DIM*shiftidx[iidx];
 128
 129         /* Load limits for loop over neighbors */
 130         j_index_start    = jindex[iidx];
 131         j_index_end      = jindex[iidx+1];
 132
 133         /* Get outer coordinate index */
 134         inr              = iinr[iidx];
 135         i_coord_offset   = DIM*inr;
 136
 137         /* Load i particle coords and add shift vector */
 138         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 139
 140         fix0             = _mm_setzero_pd();
 141         fiy0             = _mm_setzero_pd();
 142         fiz0             = _mm_setzero_pd();
 143
 144         /* Load parameters for i particles */
 145         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 146
 147         /* Reset potential sums */
 148         velecsum         = _mm_setzero_pd();
 149
 150         /* Start inner kernel loop */
 151         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 152         {
 153
 154             /* Get j neighbor index, and coordinate index */
 155             jnrA             = jjnr[jidx];
 156             jnrB             = jjnr[jidx+1];
 157             j_coord_offsetA  = DIM*jnrA;
 158             j_coord_offsetB  = DIM*jnrB;
 159
 160             /* load j atom coordinates */
 161             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 162                                               &jx0,&jy0,&jz0);
 163
 164             /* Calculate displacement vector */
 165             dx00             = _mm_sub_pd(ix0,jx0);
 166             dy00             = _mm_sub_pd(iy0,jy0);
 167             dz00             = _mm_sub_pd(iz0,jz0);
 168
 169             /* Calculate squared distance and things based on it */
 170             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 171
 172             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 173
 174             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 175
 176             /* Load parameters for j particles */
 177             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 178
 179             /**************************
 180              * CALCULATE INTERACTIONS *
 181              **************************/
 182
 183             r00              = _mm_mul_pd(rsq00,rinv00);
 184
 185             /* Compute parameters for interactions between i and j atoms */
 186             qq00             = _mm_mul_pd(iq0,jq0);
 187
 188             /* EWALD ELECTROSTATICS */
 189
 190             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 191             ewrt             = _mm_mul_pd(r00,ewtabscale);
 192             ewitab           = _mm_cvttpd_epi32(ewrt);
 193             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 194             ewitab           = _mm_slli_epi32(ewitab,2);
 195             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 196             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 197             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 198             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 199             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 200             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 201             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 202             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 203             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
 204             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 205
 206             /* Update potential sum for this i atom from the interaction with this j atom. */
 207             velecsum         = _mm_add_pd(velecsum,velec);
 208
 209             fscal            = felec;
 210
 211             /* Calculate temporary vectorial force */
 212             tx               = _mm_mul_pd(fscal,dx00);
 213             ty               = _mm_mul_pd(fscal,dy00);
 214             tz               = _mm_mul_pd(fscal,dz00);
 215
 216             /* Update vectorial force */
 217             fix0             = _mm_add_pd(fix0,tx);
 218             fiy0             = _mm_add_pd(fiy0,ty);
 219             fiz0             = _mm_add_pd(fiz0,tz);
 220
 221             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 222
 223             /* Inner loop uses 41 flops */
 224         }
 225
 226         if(jidx<j_index_end)
 227         {
 228
 229             jnrA             = jjnr[jidx];
 230             j_coord_offsetA  = DIM*jnrA;
 231
 232             /* load j atom coordinates */
 233             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 234                                               &jx0,&jy0,&jz0);
 235
 236             /* Calculate displacement vector */
 237             dx00             = _mm_sub_pd(ix0,jx0);
 238             dy00             = _mm_sub_pd(iy0,jy0);
 239             dz00             = _mm_sub_pd(iz0,jz0);
 240
 241             /* Calculate squared distance and things based on it */
 242             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 243
 244             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 245
 246             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 247
 248             /* Load parameters for j particles */
 249             jq0              = _mm_load_sd(charge+jnrA+0);
 250
 251             /**************************
 252              * CALCULATE INTERACTIONS *
 253              **************************/
 254
 255             r00              = _mm_mul_pd(rsq00,rinv00);
 256
 257             /* Compute parameters for interactions between i and j atoms */
 258             qq00             = _mm_mul_pd(iq0,jq0);
 259
 260             /* EWALD ELECTROSTATICS */
 261
 262             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 263             ewrt             = _mm_mul_pd(r00,ewtabscale);
 264             ewitab           = _mm_cvttpd_epi32(ewrt);
 265             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 266             ewitab           = _mm_slli_epi32(ewitab,2);
 267             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 268             ewtabD           = _mm_setzero_pd();
 269             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 270             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 271             ewtabFn          = _mm_setzero_pd();
 272             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 273             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 274             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 275             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
 276             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 277
 278             /* Update potential sum for this i atom from the interaction with this j atom. */
 279             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 280             velecsum         = _mm_add_pd(velecsum,velec);
 281
 282             fscal            = felec;
 283
 284             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 285
 286             /* Calculate temporary vectorial force */
 287             tx               = _mm_mul_pd(fscal,dx00);
 288             ty               = _mm_mul_pd(fscal,dy00);
 289             tz               = _mm_mul_pd(fscal,dz00);
 290
 291             /* Update vectorial force */
 292             fix0             = _mm_add_pd(fix0,tx);
 293             fiy0             = _mm_add_pd(fiy0,ty);
 294             fiz0             = _mm_add_pd(fiz0,tz);
 295
 296             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 297
 298             /* Inner loop uses 41 flops */
 299         }
 300
 301         /* End of innermost loop */
 302
 303         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 304                                               f+i_coord_offset,fshift+i_shift_offset);
 305
 306         ggid                        = gid[iidx];
 307         /* Update potential energies */
 308         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 309
 310         /* Increment number of inner iterations */
 311         inneriter                  += j_index_end - j_index_start;
 312
 313         /* Outer loop uses 8 flops */
 314     }
 315
 316     /* Increment number of outer iterations */
 317     outeriter        += nri;
 318
 319     /* Update outer/inner flops */
 320
 321     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*41);
 322 }
 323 /*
 324  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomP1P1_F_sse4_1_double
 325  * Electrostatics interaction: Ewald
 326  * VdW interaction:            None
 327  * Geometry:                   Particle-Particle
 328  * Calculate force/pot:        Force
 329  */
 330 void
 331 nb_kernel_ElecEw_VdwNone_GeomP1P1_F_sse4_1_double
 332                     (t_nblist                    * gmx_restrict       nlist,
 333                      rvec                        * gmx_restrict          xx,
 334                      rvec                        * gmx_restrict          ff,
 335                      t_forcerec                  * gmx_restrict          fr,
 336                      t_mdatoms                   * gmx_restrict     mdatoms,
 337                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 338                      t_nrnb                      * gmx_restrict        nrnb)
 339 {
 340     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 341      * just 0 for non-waters.
 342      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 343      * jnr indices corresponding to data put in the four positions in the SIMD register.
 344      */
 345     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 346     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 347     int              jnrA,jnrB;
 348     int              j_coord_offsetA,j_coord_offsetB;
 349     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 350     real             rcutoff_scalar;
 351     real             *shiftvec,*fshift,*x,*f;
 352     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 353     int              vdwioffset0;
 354     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 355     int              vdwjidx0A,vdwjidx0B;
 356     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 357     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 358     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 359     real             *charge;
 360     __m128i          ewitab;
 361     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 362     real             *ewtab;
 363     __m128d          dummy_mask,cutoff_mask;
 364     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 365     __m128d          one     = _mm_set1_pd(1.0);
 366     __m128d          two     = _mm_set1_pd(2.0);
 367     x                = xx[0];
 368     f                = ff[0];
 369
 370     nri              = nlist->nri;
 371     iinr             = nlist->iinr;
 372     jindex           = nlist->jindex;
 373     jjnr             = nlist->jjnr;
 374     shiftidx         = nlist->shift;
 375     gid              = nlist->gid;
 376     shiftvec         = fr->shift_vec[0];
 377     fshift           = fr->fshift[0];
 378     facel            = _mm_set1_pd(fr->epsfac);
 379     charge           = mdatoms->chargeA;
 380
 381     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 382     ewtab            = fr->ic->tabq_coul_F;
 383     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 384     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 385
 386     /* Avoid stupid compiler warnings */
 387     jnrA = jnrB = 0;
 388     j_coord_offsetA = 0;
 389     j_coord_offsetB = 0;
 390
 391     outeriter        = 0;
 392     inneriter        = 0;
 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_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 410
 411         fix0             = _mm_setzero_pd();
 412         fiy0             = _mm_setzero_pd();
 413         fiz0             = _mm_setzero_pd();
 414
 415         /* Load parameters for i particles */
 416         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 417
 418         /* Start inner kernel loop */
 419         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 420         {
 421
 422             /* Get j neighbor index, and coordinate index */
 423             jnrA             = jjnr[jidx];
 424             jnrB             = jjnr[jidx+1];
 425             j_coord_offsetA  = DIM*jnrA;
 426             j_coord_offsetB  = DIM*jnrB;
 427
 428             /* load j atom coordinates */
 429             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 430                                               &jx0,&jy0,&jz0);
 431
 432             /* Calculate displacement vector */
 433             dx00             = _mm_sub_pd(ix0,jx0);
 434             dy00             = _mm_sub_pd(iy0,jy0);
 435             dz00             = _mm_sub_pd(iz0,jz0);
 436
 437             /* Calculate squared distance and things based on it */
 438             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 439
 440             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 441
 442             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 443
 444             /* Load parameters for j particles */
 445             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             r00              = _mm_mul_pd(rsq00,rinv00);
 452
 453             /* Compute parameters for interactions between i and j atoms */
 454             qq00             = _mm_mul_pd(iq0,jq0);
 455
 456             /* EWALD ELECTROSTATICS */
 457
 458             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 459             ewrt             = _mm_mul_pd(r00,ewtabscale);
 460             ewitab           = _mm_cvttpd_epi32(ewrt);
 461             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 462             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 463                                          &ewtabF,&ewtabFn);
 464             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 465             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 466
 467             fscal            = felec;
 468
 469             /* Calculate temporary vectorial force */
 470             tx               = _mm_mul_pd(fscal,dx00);
 471             ty               = _mm_mul_pd(fscal,dy00);
 472             tz               = _mm_mul_pd(fscal,dz00);
 473
 474             /* Update vectorial force */
 475             fix0             = _mm_add_pd(fix0,tx);
 476             fiy0             = _mm_add_pd(fiy0,ty);
 477             fiz0             = _mm_add_pd(fiz0,tz);
 478
 479             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 480
 481             /* Inner loop uses 36 flops */
 482         }
 483
 484         if(jidx<j_index_end)
 485         {
 486
 487             jnrA             = jjnr[jidx];
 488             j_coord_offsetA  = DIM*jnrA;
 489
 490             /* load j atom coordinates */
 491             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 492                                               &jx0,&jy0,&jz0);
 493
 494             /* Calculate displacement vector */
 495             dx00             = _mm_sub_pd(ix0,jx0);
 496             dy00             = _mm_sub_pd(iy0,jy0);
 497             dz00             = _mm_sub_pd(iz0,jz0);
 498
 499             /* Calculate squared distance and things based on it */
 500             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 501
 502             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 503
 504             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 505
 506             /* Load parameters for j particles */
 507             jq0              = _mm_load_sd(charge+jnrA+0);
 508
 509             /**************************
 510              * CALCULATE INTERACTIONS *
 511              **************************/
 512
 513             r00              = _mm_mul_pd(rsq00,rinv00);
 514
 515             /* Compute parameters for interactions between i and j atoms */
 516             qq00             = _mm_mul_pd(iq0,jq0);
 517
 518             /* EWALD ELECTROSTATICS */
 519
 520             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 521             ewrt             = _mm_mul_pd(r00,ewtabscale);
 522             ewitab           = _mm_cvttpd_epi32(ewrt);
 523             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 524             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
 525             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 526             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 527
 528             fscal            = felec;
 529
 530             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 531
 532             /* Calculate temporary vectorial force */
 533             tx               = _mm_mul_pd(fscal,dx00);
 534             ty               = _mm_mul_pd(fscal,dy00);
 535             tz               = _mm_mul_pd(fscal,dz00);
 536
 537             /* Update vectorial force */
 538             fix0             = _mm_add_pd(fix0,tx);
 539             fiy0             = _mm_add_pd(fiy0,ty);
 540             fiz0             = _mm_add_pd(fiz0,tz);
 541
 542             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 543
 544             /* Inner loop uses 36 flops */
 545         }
 546
 547         /* End of innermost loop */
 548
 549         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 550                                               f+i_coord_offset,fshift+i_shift_offset);
 551
 552         /* Increment number of inner iterations */
 553         inneriter                  += j_index_end - j_index_start;
 554
 555         /* Outer loop uses 7 flops */
 556     }
 557
 558     /* Increment number of outer iterations */
 559     outeriter        += nri;
 560
 561     /* Update outer/inner flops */
 562
 563     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*36);
 564 }