src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecCSTab_VdwNone_GeomP1P1_avx_128_fma_double.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_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/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_avx_128_fma_double
  54  * Electrostatics interaction: CubicSplineTable
  55  * VdW interaction:            None
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_avx_128_fma_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          vfitab;
  90     __m128i          ifour       = _mm_set1_epi32(4);
  91     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
  92     real             *vftab;
  93     __m128d          dummy_mask,cutoff_mask;
  94     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  95     __m128d          one     = _mm_set1_pd(1.0);
  96     __m128d          two     = _mm_set1_pd(2.0);
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = _mm_set1_pd(fr->epsfac);
 109     charge           = mdatoms->chargeA;
 110
 111     vftab            = kernel_data->table_elec->data;
 112     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 113
 114     /* Avoid stupid compiler warnings */
 115     jnrA = jnrB = 0;
 116     j_coord_offsetA = 0;
 117     j_coord_offsetB = 0;
 118
 119     outeriter        = 0;
 120     inneriter        = 0;
 121
 122     /* Start outer loop over neighborlists */
 123     for(iidx=0; iidx<nri; iidx++)
 124     {
 125         /* Load shift vector for this list */
 126         i_shift_offset   = DIM*shiftidx[iidx];
 127
 128         /* Load limits for loop over neighbors */
 129         j_index_start    = jindex[iidx];
 130         j_index_end      = jindex[iidx+1];
 131
 132         /* Get outer coordinate index */
 133         inr              = iinr[iidx];
 134         i_coord_offset   = DIM*inr;
 135
 136         /* Load i particle coords and add shift vector */
 137         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 138
 139         fix0             = _mm_setzero_pd();
 140         fiy0             = _mm_setzero_pd();
 141         fiz0             = _mm_setzero_pd();
 142
 143         /* Load parameters for i particles */
 144         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 145
 146         /* Reset potential sums */
 147         velecsum         = _mm_setzero_pd();
 148
 149         /* Start inner kernel loop */
 150         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 151         {
 152
 153             /* Get j neighbor index, and coordinate index */
 154             jnrA             = jjnr[jidx];
 155             jnrB             = jjnr[jidx+1];
 156             j_coord_offsetA  = DIM*jnrA;
 157             j_coord_offsetB  = DIM*jnrB;
 158
 159             /* load j atom coordinates */
 160             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 161                                               &jx0,&jy0,&jz0);
 162
 163             /* Calculate displacement vector */
 164             dx00             = _mm_sub_pd(ix0,jx0);
 165             dy00             = _mm_sub_pd(iy0,jy0);
 166             dz00             = _mm_sub_pd(iz0,jz0);
 167
 168             /* Calculate squared distance and things based on it */
 169             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 170
 171             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 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             r00              = _mm_mul_pd(rsq00,rinv00);
 181
 182             /* Compute parameters for interactions between i and j atoms */
 183             qq00             = _mm_mul_pd(iq0,jq0);
 184
 185             /* Calculate table index by multiplying r with table scale and truncate to integer */
 186             rt               = _mm_mul_pd(r00,vftabscale);
 187             vfitab           = _mm_cvttpd_epi32(rt);
 188 #ifdef __XOP__
 189             vfeps            = _mm_frcz_pd(rt);
 190 #else
 191             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 192 #endif
 193             twovfeps         = _mm_add_pd(vfeps,vfeps);
 194             vfitab           = _mm_slli_epi32(vfitab,2);
 195
 196             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 197             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 198             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 199             GMX_MM_TRANSPOSE2_PD(Y,F);
 200             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 201             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 202             GMX_MM_TRANSPOSE2_PD(G,H);
 203             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 204             VV               = _mm_macc_pd(vfeps,Fp,Y);
 205             velec            = _mm_mul_pd(qq00,VV);
 206             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 207             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 208
 209             /* Update potential sum for this i atom from the interaction with this j atom. */
 210             velecsum         = _mm_add_pd(velecsum,velec);
 211
 212             fscal            = felec;
 213
 214             /* Update vectorial force */
 215             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 216             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 217             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 218
 219             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 220                                                    _mm_mul_pd(dx00,fscal),
 221                                                    _mm_mul_pd(dy00,fscal),
 222                                                    _mm_mul_pd(dz00,fscal));
 223
 224             /* Inner loop uses 46 flops */
 225         }
 226
 227         if(jidx<j_index_end)
 228         {
 229
 230             jnrA             = jjnr[jidx];
 231             j_coord_offsetA  = DIM*jnrA;
 232
 233             /* load j atom coordinates */
 234             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 235                                               &jx0,&jy0,&jz0);
 236
 237             /* Calculate displacement vector */
 238             dx00             = _mm_sub_pd(ix0,jx0);
 239             dy00             = _mm_sub_pd(iy0,jy0);
 240             dz00             = _mm_sub_pd(iz0,jz0);
 241
 242             /* Calculate squared distance and things based on it */
 243             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 244
 245             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 246
 247             /* Load parameters for j particles */
 248             jq0              = _mm_load_sd(charge+jnrA+0);
 249
 250             /**************************
 251              * CALCULATE INTERACTIONS *
 252              **************************/
 253
 254             r00              = _mm_mul_pd(rsq00,rinv00);
 255
 256             /* Compute parameters for interactions between i and j atoms */
 257             qq00             = _mm_mul_pd(iq0,jq0);
 258
 259             /* Calculate table index by multiplying r with table scale and truncate to integer */
 260             rt               = _mm_mul_pd(r00,vftabscale);
 261             vfitab           = _mm_cvttpd_epi32(rt);
 262 #ifdef __XOP__
 263             vfeps            = _mm_frcz_pd(rt);
 264 #else
 265             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 266 #endif
 267             twovfeps         = _mm_add_pd(vfeps,vfeps);
 268             vfitab           = _mm_slli_epi32(vfitab,2);
 269
 270             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 271             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 272             F                = _mm_setzero_pd();
 273             GMX_MM_TRANSPOSE2_PD(Y,F);
 274             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 275             H                = _mm_setzero_pd();
 276             GMX_MM_TRANSPOSE2_PD(G,H);
 277             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 278             VV               = _mm_macc_pd(vfeps,Fp,Y);
 279             velec            = _mm_mul_pd(qq00,VV);
 280             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 281             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 282
 283             /* Update potential sum for this i atom from the interaction with this j atom. */
 284             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 285             velecsum         = _mm_add_pd(velecsum,velec);
 286
 287             fscal            = felec;
 288
 289             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 290
 291             /* Update vectorial force */
 292             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 293             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 294             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 295
 296             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 297                                                    _mm_mul_pd(dx00,fscal),
 298                                                    _mm_mul_pd(dy00,fscal),
 299                                                    _mm_mul_pd(dz00,fscal));
 300
 301             /* Inner loop uses 46 flops */
 302         }
 303
 304         /* End of innermost loop */
 305
 306         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 307                                               f+i_coord_offset,fshift+i_shift_offset);
 308
 309         ggid                        = gid[iidx];
 310         /* Update potential energies */
 311         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 312
 313         /* Increment number of inner iterations */
 314         inneriter                  += j_index_end - j_index_start;
 315
 316         /* Outer loop uses 8 flops */
 317     }
 318
 319     /* Increment number of outer iterations */
 320     outeriter        += nri;
 321
 322     /* Update outer/inner flops */
 323
 324     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*46);
 325 }
 326 /*
 327  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_avx_128_fma_double
 328  * Electrostatics interaction: CubicSplineTable
 329  * VdW interaction:            None
 330  * Geometry:                   Particle-Particle
 331  * Calculate force/pot:        Force
 332  */
 333 void
 334 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_avx_128_fma_double
 335                     (t_nblist                    * gmx_restrict       nlist,
 336                      rvec                        * gmx_restrict          xx,
 337                      rvec                        * gmx_restrict          ff,
 338                      t_forcerec                  * gmx_restrict          fr,
 339                      t_mdatoms                   * gmx_restrict     mdatoms,
 340                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 341                      t_nrnb                      * gmx_restrict        nrnb)
 342 {
 343     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 344      * just 0 for non-waters.
 345      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 346      * jnr indices corresponding to data put in the four positions in the SIMD register.
 347      */
 348     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 349     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 350     int              jnrA,jnrB;
 351     int              j_coord_offsetA,j_coord_offsetB;
 352     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 353     real             rcutoff_scalar;
 354     real             *shiftvec,*fshift,*x,*f;
 355     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 356     int              vdwioffset0;
 357     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 358     int              vdwjidx0A,vdwjidx0B;
 359     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 360     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 361     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 362     real             *charge;
 363     __m128i          vfitab;
 364     __m128i          ifour       = _mm_set1_epi32(4);
 365     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 366     real             *vftab;
 367     __m128d          dummy_mask,cutoff_mask;
 368     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 369     __m128d          one     = _mm_set1_pd(1.0);
 370     __m128d          two     = _mm_set1_pd(2.0);
 371     x                = xx[0];
 372     f                = ff[0];
 373
 374     nri              = nlist->nri;
 375     iinr             = nlist->iinr;
 376     jindex           = nlist->jindex;
 377     jjnr             = nlist->jjnr;
 378     shiftidx         = nlist->shift;
 379     gid              = nlist->gid;
 380     shiftvec         = fr->shift_vec[0];
 381     fshift           = fr->fshift[0];
 382     facel            = _mm_set1_pd(fr->epsfac);
 383     charge           = mdatoms->chargeA;
 384
 385     vftab            = kernel_data->table_elec->data;
 386     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 387
 388     /* Avoid stupid compiler warnings */
 389     jnrA = jnrB = 0;
 390     j_coord_offsetA = 0;
 391     j_coord_offsetB = 0;
 392
 393     outeriter        = 0;
 394     inneriter        = 0;
 395
 396     /* Start outer loop over neighborlists */
 397     for(iidx=0; iidx<nri; iidx++)
 398     {
 399         /* Load shift vector for this list */
 400         i_shift_offset   = DIM*shiftidx[iidx];
 401
 402         /* Load limits for loop over neighbors */
 403         j_index_start    = jindex[iidx];
 404         j_index_end      = jindex[iidx+1];
 405
 406         /* Get outer coordinate index */
 407         inr              = iinr[iidx];
 408         i_coord_offset   = DIM*inr;
 409
 410         /* Load i particle coords and add shift vector */
 411         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 412
 413         fix0             = _mm_setzero_pd();
 414         fiy0             = _mm_setzero_pd();
 415         fiz0             = _mm_setzero_pd();
 416
 417         /* Load parameters for i particles */
 418         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 419
 420         /* Start inner kernel loop */
 421         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 422         {
 423
 424             /* Get j neighbor index, and coordinate index */
 425             jnrA             = jjnr[jidx];
 426             jnrB             = jjnr[jidx+1];
 427             j_coord_offsetA  = DIM*jnrA;
 428             j_coord_offsetB  = DIM*jnrB;
 429
 430             /* load j atom coordinates */
 431             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 432                                               &jx0,&jy0,&jz0);
 433
 434             /* Calculate displacement vector */
 435             dx00             = _mm_sub_pd(ix0,jx0);
 436             dy00             = _mm_sub_pd(iy0,jy0);
 437             dz00             = _mm_sub_pd(iz0,jz0);
 438
 439             /* Calculate squared distance and things based on it */
 440             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 441
 442             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 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             /* Calculate table index by multiplying r with table scale and truncate to integer */
 457             rt               = _mm_mul_pd(r00,vftabscale);
 458             vfitab           = _mm_cvttpd_epi32(rt);
 459 #ifdef __XOP__
 460             vfeps            = _mm_frcz_pd(rt);
 461 #else
 462             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 463 #endif
 464             twovfeps         = _mm_add_pd(vfeps,vfeps);
 465             vfitab           = _mm_slli_epi32(vfitab,2);
 466
 467             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 468             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 469             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 470             GMX_MM_TRANSPOSE2_PD(Y,F);
 471             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 472             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 473             GMX_MM_TRANSPOSE2_PD(G,H);
 474             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 475             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 476             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 477
 478             fscal            = felec;
 479
 480             /* Update vectorial force */
 481             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 482             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 483             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 484
 485             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 486                                                    _mm_mul_pd(dx00,fscal),
 487                                                    _mm_mul_pd(dy00,fscal),
 488                                                    _mm_mul_pd(dz00,fscal));
 489
 490             /* Inner loop uses 42 flops */
 491         }
 492
 493         if(jidx<j_index_end)
 494         {
 495
 496             jnrA             = jjnr[jidx];
 497             j_coord_offsetA  = DIM*jnrA;
 498
 499             /* load j atom coordinates */
 500             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 501                                               &jx0,&jy0,&jz0);
 502
 503             /* Calculate displacement vector */
 504             dx00             = _mm_sub_pd(ix0,jx0);
 505             dy00             = _mm_sub_pd(iy0,jy0);
 506             dz00             = _mm_sub_pd(iz0,jz0);
 507
 508             /* Calculate squared distance and things based on it */
 509             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 510
 511             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 512
 513             /* Load parameters for j particles */
 514             jq0              = _mm_load_sd(charge+jnrA+0);
 515
 516             /**************************
 517              * CALCULATE INTERACTIONS *
 518              **************************/
 519
 520             r00              = _mm_mul_pd(rsq00,rinv00);
 521
 522             /* Compute parameters for interactions between i and j atoms */
 523             qq00             = _mm_mul_pd(iq0,jq0);
 524
 525             /* Calculate table index by multiplying r with table scale and truncate to integer */
 526             rt               = _mm_mul_pd(r00,vftabscale);
 527             vfitab           = _mm_cvttpd_epi32(rt);
 528 #ifdef __XOP__
 529             vfeps            = _mm_frcz_pd(rt);
 530 #else
 531             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 532 #endif
 533             twovfeps         = _mm_add_pd(vfeps,vfeps);
 534             vfitab           = _mm_slli_epi32(vfitab,2);
 535
 536             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 537             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 538             F                = _mm_setzero_pd();
 539             GMX_MM_TRANSPOSE2_PD(Y,F);
 540             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 541             H                = _mm_setzero_pd();
 542             GMX_MM_TRANSPOSE2_PD(G,H);
 543             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 544             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 545             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 546
 547             fscal            = felec;
 548
 549             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 550
 551             /* Update vectorial force */
 552             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 553             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 554             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 555
 556             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 557                                                    _mm_mul_pd(dx00,fscal),
 558                                                    _mm_mul_pd(dy00,fscal),
 559                                                    _mm_mul_pd(dz00,fscal));
 560
 561             /* Inner loop uses 42 flops */
 562         }
 563
 564         /* End of innermost loop */
 565
 566         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 567                                               f+i_coord_offset,fshift+i_shift_offset);
 568
 569         /* Increment number of inner iterations */
 570         inneriter                  += j_index_end - j_index_start;
 571
 572         /* Outer loop uses 7 flops */
 573     }
 574
 575     /* Increment number of outer iterations */
 576     outeriter        += nri;
 577
 578     /* Update outer/inner flops */
 579
 580     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*42);
 581 }