src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecCSTab_VdwNone_GeomP1P1_sse2_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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS sse2_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 "gmx_math_x86_sse2_double.h"
  50 #include "kernelutil_x86_sse2_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_sse2_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_sse2_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;
  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             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 189             vfitab           = _mm_slli_epi32(vfitab,2);
 190
 191             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 192             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 193             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 194             GMX_MM_TRANSPOSE2_PD(Y,F);
 195             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 196             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 197             GMX_MM_TRANSPOSE2_PD(G,H);
 198             Heps             = _mm_mul_pd(vfeps,H);
 199             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 200             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 201             velec            = _mm_mul_pd(qq00,VV);
 202             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 203             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 204
 205             /* Update potential sum for this i atom from the interaction with this j atom. */
 206             velecsum         = _mm_add_pd(velecsum,velec);
 207
 208             fscal            = felec;
 209
 210             /* Calculate temporary vectorial force */
 211             tx               = _mm_mul_pd(fscal,dx00);
 212             ty               = _mm_mul_pd(fscal,dy00);
 213             tz               = _mm_mul_pd(fscal,dz00);
 214
 215             /* Update vectorial force */
 216             fix0             = _mm_add_pd(fix0,tx);
 217             fiy0             = _mm_add_pd(fiy0,ty);
 218             fiz0             = _mm_add_pd(fiz0,tz);
 219
 220             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 221
 222             /* Inner loop uses 43 flops */
 223         }
 224
 225         if(jidx<j_index_end)
 226         {
 227
 228             jnrA             = jjnr[jidx];
 229             j_coord_offsetA  = DIM*jnrA;
 230
 231             /* load j atom coordinates */
 232             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 233                                               &jx0,&jy0,&jz0);
 234
 235             /* Calculate displacement vector */
 236             dx00             = _mm_sub_pd(ix0,jx0);
 237             dy00             = _mm_sub_pd(iy0,jy0);
 238             dz00             = _mm_sub_pd(iz0,jz0);
 239
 240             /* Calculate squared distance and things based on it */
 241             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 242
 243             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 244
 245             /* Load parameters for j particles */
 246             jq0              = _mm_load_sd(charge+jnrA+0);
 247
 248             /**************************
 249              * CALCULATE INTERACTIONS *
 250              **************************/
 251
 252             r00              = _mm_mul_pd(rsq00,rinv00);
 253
 254             /* Compute parameters for interactions between i and j atoms */
 255             qq00             = _mm_mul_pd(iq0,jq0);
 256
 257             /* Calculate table index by multiplying r with table scale and truncate to integer */
 258             rt               = _mm_mul_pd(r00,vftabscale);
 259             vfitab           = _mm_cvttpd_epi32(rt);
 260             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 261             vfitab           = _mm_slli_epi32(vfitab,2);
 262
 263             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 264             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 265             F                = _mm_setzero_pd();
 266             GMX_MM_TRANSPOSE2_PD(Y,F);
 267             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 268             H                = _mm_setzero_pd();
 269             GMX_MM_TRANSPOSE2_PD(G,H);
 270             Heps             = _mm_mul_pd(vfeps,H);
 271             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 272             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 273             velec            = _mm_mul_pd(qq00,VV);
 274             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 275             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 276
 277             /* Update potential sum for this i atom from the interaction with this j atom. */
 278             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 279             velecsum         = _mm_add_pd(velecsum,velec);
 280
 281             fscal            = felec;
 282
 283             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 284
 285             /* Calculate temporary vectorial force */
 286             tx               = _mm_mul_pd(fscal,dx00);
 287             ty               = _mm_mul_pd(fscal,dy00);
 288             tz               = _mm_mul_pd(fscal,dz00);
 289
 290             /* Update vectorial force */
 291             fix0             = _mm_add_pd(fix0,tx);
 292             fiy0             = _mm_add_pd(fiy0,ty);
 293             fiz0             = _mm_add_pd(fiz0,tz);
 294
 295             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 296
 297             /* Inner loop uses 43 flops */
 298         }
 299
 300         /* End of innermost loop */
 301
 302         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 303                                               f+i_coord_offset,fshift+i_shift_offset);
 304
 305         ggid                        = gid[iidx];
 306         /* Update potential energies */
 307         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 308
 309         /* Increment number of inner iterations */
 310         inneriter                  += j_index_end - j_index_start;
 311
 312         /* Outer loop uses 8 flops */
 313     }
 314
 315     /* Increment number of outer iterations */
 316     outeriter        += nri;
 317
 318     /* Update outer/inner flops */
 319
 320     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*43);
 321 }
 322 /*
 323  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sse2_double
 324  * Electrostatics interaction: CubicSplineTable
 325  * VdW interaction:            None
 326  * Geometry:                   Particle-Particle
 327  * Calculate force/pot:        Force
 328  */
 329 void
 330 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sse2_double
 331                     (t_nblist                    * gmx_restrict       nlist,
 332                      rvec                        * gmx_restrict          xx,
 333                      rvec                        * gmx_restrict          ff,
 334                      t_forcerec                  * gmx_restrict          fr,
 335                      t_mdatoms                   * gmx_restrict     mdatoms,
 336                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 337                      t_nrnb                      * gmx_restrict        nrnb)
 338 {
 339     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 340      * just 0 for non-waters.
 341      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 342      * jnr indices corresponding to data put in the four positions in the SIMD register.
 343      */
 344     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 345     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 346     int              jnrA,jnrB;
 347     int              j_coord_offsetA,j_coord_offsetB;
 348     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 349     real             rcutoff_scalar;
 350     real             *shiftvec,*fshift,*x,*f;
 351     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 352     int              vdwioffset0;
 353     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 354     int              vdwjidx0A,vdwjidx0B;
 355     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 356     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 357     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 358     real             *charge;
 359     __m128i          vfitab;
 360     __m128i          ifour       = _mm_set1_epi32(4);
 361     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 362     real             *vftab;
 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     vftab            = kernel_data->table_elec->data;
 382     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 383
 384     /* Avoid stupid compiler warnings */
 385     jnrA = jnrB = 0;
 386     j_coord_offsetA = 0;
 387     j_coord_offsetB = 0;
 388
 389     outeriter        = 0;
 390     inneriter        = 0;
 391
 392     /* Start outer loop over neighborlists */
 393     for(iidx=0; iidx<nri; iidx++)
 394     {
 395         /* Load shift vector for this list */
 396         i_shift_offset   = DIM*shiftidx[iidx];
 397
 398         /* Load limits for loop over neighbors */
 399         j_index_start    = jindex[iidx];
 400         j_index_end      = jindex[iidx+1];
 401
 402         /* Get outer coordinate index */
 403         inr              = iinr[iidx];
 404         i_coord_offset   = DIM*inr;
 405
 406         /* Load i particle coords and add shift vector */
 407         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 408
 409         fix0             = _mm_setzero_pd();
 410         fiy0             = _mm_setzero_pd();
 411         fiz0             = _mm_setzero_pd();
 412
 413         /* Load parameters for i particles */
 414         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 415
 416         /* Start inner kernel loop */
 417         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 418         {
 419
 420             /* Get j neighbor index, and coordinate index */
 421             jnrA             = jjnr[jidx];
 422             jnrB             = jjnr[jidx+1];
 423             j_coord_offsetA  = DIM*jnrA;
 424             j_coord_offsetB  = DIM*jnrB;
 425
 426             /* load j atom coordinates */
 427             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 428                                               &jx0,&jy0,&jz0);
 429
 430             /* Calculate displacement vector */
 431             dx00             = _mm_sub_pd(ix0,jx0);
 432             dy00             = _mm_sub_pd(iy0,jy0);
 433             dz00             = _mm_sub_pd(iz0,jz0);
 434
 435             /* Calculate squared distance and things based on it */
 436             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 437
 438             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 439
 440             /* Load parameters for j particles */
 441             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             r00              = _mm_mul_pd(rsq00,rinv00);
 448
 449             /* Compute parameters for interactions between i and j atoms */
 450             qq00             = _mm_mul_pd(iq0,jq0);
 451
 452             /* Calculate table index by multiplying r with table scale and truncate to integer */
 453             rt               = _mm_mul_pd(r00,vftabscale);
 454             vfitab           = _mm_cvttpd_epi32(rt);
 455             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 456             vfitab           = _mm_slli_epi32(vfitab,2);
 457
 458             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 459             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 460             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 461             GMX_MM_TRANSPOSE2_PD(Y,F);
 462             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 463             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 464             GMX_MM_TRANSPOSE2_PD(G,H);
 465             Heps             = _mm_mul_pd(vfeps,H);
 466             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 467             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 468             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 469
 470             fscal            = felec;
 471
 472             /* Calculate temporary vectorial force */
 473             tx               = _mm_mul_pd(fscal,dx00);
 474             ty               = _mm_mul_pd(fscal,dy00);
 475             tz               = _mm_mul_pd(fscal,dz00);
 476
 477             /* Update vectorial force */
 478             fix0             = _mm_add_pd(fix0,tx);
 479             fiy0             = _mm_add_pd(fiy0,ty);
 480             fiz0             = _mm_add_pd(fiz0,tz);
 481
 482             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 483
 484             /* Inner loop uses 39 flops */
 485         }
 486
 487         if(jidx<j_index_end)
 488         {
 489
 490             jnrA             = jjnr[jidx];
 491             j_coord_offsetA  = DIM*jnrA;
 492
 493             /* load j atom coordinates */
 494             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 495                                               &jx0,&jy0,&jz0);
 496
 497             /* Calculate displacement vector */
 498             dx00             = _mm_sub_pd(ix0,jx0);
 499             dy00             = _mm_sub_pd(iy0,jy0);
 500             dz00             = _mm_sub_pd(iz0,jz0);
 501
 502             /* Calculate squared distance and things based on it */
 503             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 504
 505             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 506
 507             /* Load parameters for j particles */
 508             jq0              = _mm_load_sd(charge+jnrA+0);
 509
 510             /**************************
 511              * CALCULATE INTERACTIONS *
 512              **************************/
 513
 514             r00              = _mm_mul_pd(rsq00,rinv00);
 515
 516             /* Compute parameters for interactions between i and j atoms */
 517             qq00             = _mm_mul_pd(iq0,jq0);
 518
 519             /* Calculate table index by multiplying r with table scale and truncate to integer */
 520             rt               = _mm_mul_pd(r00,vftabscale);
 521             vfitab           = _mm_cvttpd_epi32(rt);
 522             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 523             vfitab           = _mm_slli_epi32(vfitab,2);
 524
 525             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 526             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 527             F                = _mm_setzero_pd();
 528             GMX_MM_TRANSPOSE2_PD(Y,F);
 529             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 530             H                = _mm_setzero_pd();
 531             GMX_MM_TRANSPOSE2_PD(G,H);
 532             Heps             = _mm_mul_pd(vfeps,H);
 533             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 534             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 535             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 536
 537             fscal            = felec;
 538
 539             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 540
 541             /* Calculate temporary vectorial force */
 542             tx               = _mm_mul_pd(fscal,dx00);
 543             ty               = _mm_mul_pd(fscal,dy00);
 544             tz               = _mm_mul_pd(fscal,dz00);
 545
 546             /* Update vectorial force */
 547             fix0             = _mm_add_pd(fix0,tx);
 548             fiy0             = _mm_add_pd(fiy0,ty);
 549             fiz0             = _mm_add_pd(fiz0,tz);
 550
 551             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 552
 553             /* Inner loop uses 39 flops */
 554         }
 555
 556         /* End of innermost loop */
 557
 558         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 559                                               f+i_coord_offset,fshift+i_shift_offset);
 560
 561         /* Increment number of inner iterations */
 562         inneriter                  += j_index_end - j_index_start;
 563
 564         /* Outer loop uses 7 flops */
 565     }
 566
 567     /* Increment number of outer iterations */
 568     outeriter        += nri;
 569
 570     /* Update outer/inner flops */
 571
 572     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*39);
 573 }