src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecCSTab_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, 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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_sse4_1_double
  52  * Electrostatics interaction: CubicSplineTable
  53  * VdW interaction:            None
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_sse4_1_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwjidx0A,vdwjidx0B;
  83     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  84     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  86     real             *charge;
  87     __m128i          vfitab;
  88     __m128i          ifour       = _mm_set1_epi32(4);
  89     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  90     real             *vftab;
  91     __m128d          dummy_mask,cutoff_mask;
  92     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  93     __m128d          one     = _mm_set1_pd(1.0);
  94     __m128d          two     = _mm_set1_pd(2.0);
  95     x                = xx[0];
  96     f                = ff[0];
  97
  98     nri              = nlist->nri;
  99     iinr             = nlist->iinr;
 100     jindex           = nlist->jindex;
 101     jjnr             = nlist->jjnr;
 102     shiftidx         = nlist->shift;
 103     gid              = nlist->gid;
 104     shiftvec         = fr->shift_vec[0];
 105     fshift           = fr->fshift[0];
 106     facel            = _mm_set1_pd(fr->epsfac);
 107     charge           = mdatoms->chargeA;
 108
 109     vftab            = kernel_data->table_elec->data;
 110     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 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           = gmx_mm_invsqrt_pd(rsq00);
 170
 171             /* Load parameters for j particles */
 172             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 173
 174             /**************************
 175              * CALCULATE INTERACTIONS *
 176              **************************/
 177
 178             r00              = _mm_mul_pd(rsq00,rinv00);
 179
 180             /* Compute parameters for interactions between i and j atoms */
 181             qq00             = _mm_mul_pd(iq0,jq0);
 182
 183             /* Calculate table index by multiplying r with table scale and truncate to integer */
 184             rt               = _mm_mul_pd(r00,vftabscale);
 185             vfitab           = _mm_cvttpd_epi32(rt);
 186             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 187             vfitab           = _mm_slli_epi32(vfitab,2);
 188
 189             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 190             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 191             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 192             GMX_MM_TRANSPOSE2_PD(Y,F);
 193             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 194             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 195             GMX_MM_TRANSPOSE2_PD(G,H);
 196             Heps             = _mm_mul_pd(vfeps,H);
 197             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 198             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 199             velec            = _mm_mul_pd(qq00,VV);
 200             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 201             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 202
 203             /* Update potential sum for this i atom from the interaction with this j atom. */
 204             velecsum         = _mm_add_pd(velecsum,velec);
 205
 206             fscal            = felec;
 207
 208             /* Calculate temporary vectorial force */
 209             tx               = _mm_mul_pd(fscal,dx00);
 210             ty               = _mm_mul_pd(fscal,dy00);
 211             tz               = _mm_mul_pd(fscal,dz00);
 212
 213             /* Update vectorial force */
 214             fix0             = _mm_add_pd(fix0,tx);
 215             fiy0             = _mm_add_pd(fiy0,ty);
 216             fiz0             = _mm_add_pd(fiz0,tz);
 217
 218             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 219
 220             /* Inner loop uses 43 flops */
 221         }
 222
 223         if(jidx<j_index_end)
 224         {
 225
 226             jnrA             = jjnr[jidx];
 227             j_coord_offsetA  = DIM*jnrA;
 228
 229             /* load j atom coordinates */
 230             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 231                                               &jx0,&jy0,&jz0);
 232
 233             /* Calculate displacement vector */
 234             dx00             = _mm_sub_pd(ix0,jx0);
 235             dy00             = _mm_sub_pd(iy0,jy0);
 236             dz00             = _mm_sub_pd(iz0,jz0);
 237
 238             /* Calculate squared distance and things based on it */
 239             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 240
 241             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 242
 243             /* Load parameters for j particles */
 244             jq0              = _mm_load_sd(charge+jnrA+0);
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             r00              = _mm_mul_pd(rsq00,rinv00);
 251
 252             /* Compute parameters for interactions between i and j atoms */
 253             qq00             = _mm_mul_pd(iq0,jq0);
 254
 255             /* Calculate table index by multiplying r with table scale and truncate to integer */
 256             rt               = _mm_mul_pd(r00,vftabscale);
 257             vfitab           = _mm_cvttpd_epi32(rt);
 258             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 259             vfitab           = _mm_slli_epi32(vfitab,2);
 260
 261             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 262             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 263             F                = _mm_setzero_pd();
 264             GMX_MM_TRANSPOSE2_PD(Y,F);
 265             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 266             H                = _mm_setzero_pd();
 267             GMX_MM_TRANSPOSE2_PD(G,H);
 268             Heps             = _mm_mul_pd(vfeps,H);
 269             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 270             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 271             velec            = _mm_mul_pd(qq00,VV);
 272             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 273             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 274
 275             /* Update potential sum for this i atom from the interaction with this j atom. */
 276             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 277             velecsum         = _mm_add_pd(velecsum,velec);
 278
 279             fscal            = felec;
 280
 281             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 282
 283             /* Calculate temporary vectorial force */
 284             tx               = _mm_mul_pd(fscal,dx00);
 285             ty               = _mm_mul_pd(fscal,dy00);
 286             tz               = _mm_mul_pd(fscal,dz00);
 287
 288             /* Update vectorial force */
 289             fix0             = _mm_add_pd(fix0,tx);
 290             fiy0             = _mm_add_pd(fiy0,ty);
 291             fiz0             = _mm_add_pd(fiz0,tz);
 292
 293             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 294
 295             /* Inner loop uses 43 flops */
 296         }
 297
 298         /* End of innermost loop */
 299
 300         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 301                                               f+i_coord_offset,fshift+i_shift_offset);
 302
 303         ggid                        = gid[iidx];
 304         /* Update potential energies */
 305         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 306
 307         /* Increment number of inner iterations */
 308         inneriter                  += j_index_end - j_index_start;
 309
 310         /* Outer loop uses 8 flops */
 311     }
 312
 313     /* Increment number of outer iterations */
 314     outeriter        += nri;
 315
 316     /* Update outer/inner flops */
 317
 318     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*43);
 319 }
 320 /*
 321  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sse4_1_double
 322  * Electrostatics interaction: CubicSplineTable
 323  * VdW interaction:            None
 324  * Geometry:                   Particle-Particle
 325  * Calculate force/pot:        Force
 326  */
 327 void
 328 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sse4_1_double
 329                     (t_nblist                    * gmx_restrict       nlist,
 330                      rvec                        * gmx_restrict          xx,
 331                      rvec                        * gmx_restrict          ff,
 332                      t_forcerec                  * gmx_restrict          fr,
 333                      t_mdatoms                   * gmx_restrict     mdatoms,
 334                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 335                      t_nrnb                      * gmx_restrict        nrnb)
 336 {
 337     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 338      * just 0 for non-waters.
 339      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 340      * jnr indices corresponding to data put in the four positions in the SIMD register.
 341      */
 342     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 343     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 344     int              jnrA,jnrB;
 345     int              j_coord_offsetA,j_coord_offsetB;
 346     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 347     real             rcutoff_scalar;
 348     real             *shiftvec,*fshift,*x,*f;
 349     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 350     int              vdwioffset0;
 351     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 352     int              vdwjidx0A,vdwjidx0B;
 353     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 354     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 355     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 356     real             *charge;
 357     __m128i          vfitab;
 358     __m128i          ifour       = _mm_set1_epi32(4);
 359     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 360     real             *vftab;
 361     __m128d          dummy_mask,cutoff_mask;
 362     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 363     __m128d          one     = _mm_set1_pd(1.0);
 364     __m128d          two     = _mm_set1_pd(2.0);
 365     x                = xx[0];
 366     f                = ff[0];
 367
 368     nri              = nlist->nri;
 369     iinr             = nlist->iinr;
 370     jindex           = nlist->jindex;
 371     jjnr             = nlist->jjnr;
 372     shiftidx         = nlist->shift;
 373     gid              = nlist->gid;
 374     shiftvec         = fr->shift_vec[0];
 375     fshift           = fr->fshift[0];
 376     facel            = _mm_set1_pd(fr->epsfac);
 377     charge           = mdatoms->chargeA;
 378
 379     vftab            = kernel_data->table_elec->data;
 380     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 381
 382     /* Avoid stupid compiler warnings */
 383     jnrA = jnrB = 0;
 384     j_coord_offsetA = 0;
 385     j_coord_offsetB = 0;
 386
 387     outeriter        = 0;
 388     inneriter        = 0;
 389
 390     /* Start outer loop over neighborlists */
 391     for(iidx=0; iidx<nri; iidx++)
 392     {
 393         /* Load shift vector for this list */
 394         i_shift_offset   = DIM*shiftidx[iidx];
 395
 396         /* Load limits for loop over neighbors */
 397         j_index_start    = jindex[iidx];
 398         j_index_end      = jindex[iidx+1];
 399
 400         /* Get outer coordinate index */
 401         inr              = iinr[iidx];
 402         i_coord_offset   = DIM*inr;
 403
 404         /* Load i particle coords and add shift vector */
 405         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 406
 407         fix0             = _mm_setzero_pd();
 408         fiy0             = _mm_setzero_pd();
 409         fiz0             = _mm_setzero_pd();
 410
 411         /* Load parameters for i particles */
 412         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 413
 414         /* Start inner kernel loop */
 415         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 416         {
 417
 418             /* Get j neighbor index, and coordinate index */
 419             jnrA             = jjnr[jidx];
 420             jnrB             = jjnr[jidx+1];
 421             j_coord_offsetA  = DIM*jnrA;
 422             j_coord_offsetB  = DIM*jnrB;
 423
 424             /* load j atom coordinates */
 425             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 426                                               &jx0,&jy0,&jz0);
 427
 428             /* Calculate displacement vector */
 429             dx00             = _mm_sub_pd(ix0,jx0);
 430             dy00             = _mm_sub_pd(iy0,jy0);
 431             dz00             = _mm_sub_pd(iz0,jz0);
 432
 433             /* Calculate squared distance and things based on it */
 434             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 435
 436             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 437
 438             /* Load parameters for j particles */
 439             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 440
 441             /**************************
 442              * CALCULATE INTERACTIONS *
 443              **************************/
 444
 445             r00              = _mm_mul_pd(rsq00,rinv00);
 446
 447             /* Compute parameters for interactions between i and j atoms */
 448             qq00             = _mm_mul_pd(iq0,jq0);
 449
 450             /* Calculate table index by multiplying r with table scale and truncate to integer */
 451             rt               = _mm_mul_pd(r00,vftabscale);
 452             vfitab           = _mm_cvttpd_epi32(rt);
 453             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 454             vfitab           = _mm_slli_epi32(vfitab,2);
 455
 456             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 457             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 458             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 459             GMX_MM_TRANSPOSE2_PD(Y,F);
 460             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 461             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 462             GMX_MM_TRANSPOSE2_PD(G,H);
 463             Heps             = _mm_mul_pd(vfeps,H);
 464             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 465             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 466             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 467
 468             fscal            = felec;
 469
 470             /* Calculate temporary vectorial force */
 471             tx               = _mm_mul_pd(fscal,dx00);
 472             ty               = _mm_mul_pd(fscal,dy00);
 473             tz               = _mm_mul_pd(fscal,dz00);
 474
 475             /* Update vectorial force */
 476             fix0             = _mm_add_pd(fix0,tx);
 477             fiy0             = _mm_add_pd(fiy0,ty);
 478             fiz0             = _mm_add_pd(fiz0,tz);
 479
 480             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 481
 482             /* Inner loop uses 39 flops */
 483         }
 484
 485         if(jidx<j_index_end)
 486         {
 487
 488             jnrA             = jjnr[jidx];
 489             j_coord_offsetA  = DIM*jnrA;
 490
 491             /* load j atom coordinates */
 492             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 493                                               &jx0,&jy0,&jz0);
 494
 495             /* Calculate displacement vector */
 496             dx00             = _mm_sub_pd(ix0,jx0);
 497             dy00             = _mm_sub_pd(iy0,jy0);
 498             dz00             = _mm_sub_pd(iz0,jz0);
 499
 500             /* Calculate squared distance and things based on it */
 501             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 502
 503             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 504
 505             /* Load parameters for j particles */
 506             jq0              = _mm_load_sd(charge+jnrA+0);
 507
 508             /**************************
 509              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             r00              = _mm_mul_pd(rsq00,rinv00);
 513
 514             /* Compute parameters for interactions between i and j atoms */
 515             qq00             = _mm_mul_pd(iq0,jq0);
 516
 517             /* Calculate table index by multiplying r with table scale and truncate to integer */
 518             rt               = _mm_mul_pd(r00,vftabscale);
 519             vfitab           = _mm_cvttpd_epi32(rt);
 520             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 521             vfitab           = _mm_slli_epi32(vfitab,2);
 522
 523             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 524             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 525             F                = _mm_setzero_pd();
 526             GMX_MM_TRANSPOSE2_PD(Y,F);
 527             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 528             H                = _mm_setzero_pd();
 529             GMX_MM_TRANSPOSE2_PD(G,H);
 530             Heps             = _mm_mul_pd(vfeps,H);
 531             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 532             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 533             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 534
 535             fscal            = felec;
 536
 537             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 538
 539             /* Calculate temporary vectorial force */
 540             tx               = _mm_mul_pd(fscal,dx00);
 541             ty               = _mm_mul_pd(fscal,dy00);
 542             tz               = _mm_mul_pd(fscal,dz00);
 543
 544             /* Update vectorial force */
 545             fix0             = _mm_add_pd(fix0,tx);
 546             fiy0             = _mm_add_pd(fiy0,ty);
 547             fiz0             = _mm_add_pd(fiz0,tz);
 548
 549             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 550
 551             /* Inner loop uses 39 flops */
 552         }
 553
 554         /* End of innermost loop */
 555
 556         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 557                                               f+i_coord_offset,fshift+i_shift_offset);
 558
 559         /* Increment number of inner iterations */
 560         inneriter                  += j_index_end - j_index_start;
 561
 562         /* Outer loop uses 7 flops */
 563     }
 564
 565     /* Increment number of outer iterations */
 566     outeriter        += nri;
 567
 568     /* Update outer/inner flops */
 569
 570     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*39);
 571 }