src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecCSTab_VdwNone_GeomP1P1_sse4_1_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse4_1_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse4_1_double.h"
  34 #include "kernelutil_x86_sse4_1_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_sse4_1_double
  38  * Electrostatics interaction: CubicSplineTable
  39  * VdW interaction:            None
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_sse4_1_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwjidx0A,vdwjidx0B;
  69     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  70     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  71     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  72     real             *charge;
  73     __m128i          vfitab;
  74     __m128i          ifour       = _mm_set1_epi32(4);
  75     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  76     real             *vftab;
  77     __m128d          dummy_mask,cutoff_mask;
  78     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  79     __m128d          one     = _mm_set1_pd(1.0);
  80     __m128d          two     = _mm_set1_pd(2.0);
  81     x                = xx[0];
  82     f                = ff[0];
  83
  84     nri              = nlist->nri;
  85     iinr             = nlist->iinr;
  86     jindex           = nlist->jindex;
  87     jjnr             = nlist->jjnr;
  88     shiftidx         = nlist->shift;
  89     gid              = nlist->gid;
  90     shiftvec         = fr->shift_vec[0];
  91     fshift           = fr->fshift[0];
  92     facel            = _mm_set1_pd(fr->epsfac);
  93     charge           = mdatoms->chargeA;
  94
  95     vftab            = kernel_data->table_elec->data;
  96     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
  97
  98     /* Avoid stupid compiler warnings */
  99     jnrA = jnrB = 0;
 100     j_coord_offsetA = 0;
 101     j_coord_offsetB = 0;
 102
 103     outeriter        = 0;
 104     inneriter        = 0;
 105
 106     /* Start outer loop over neighborlists */
 107     for(iidx=0; iidx<nri; iidx++)
 108     {
 109         /* Load shift vector for this list */
 110         i_shift_offset   = DIM*shiftidx[iidx];
 111
 112         /* Load limits for loop over neighbors */
 113         j_index_start    = jindex[iidx];
 114         j_index_end      = jindex[iidx+1];
 115
 116         /* Get outer coordinate index */
 117         inr              = iinr[iidx];
 118         i_coord_offset   = DIM*inr;
 119
 120         /* Load i particle coords and add shift vector */
 121         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 122
 123         fix0             = _mm_setzero_pd();
 124         fiy0             = _mm_setzero_pd();
 125         fiz0             = _mm_setzero_pd();
 126
 127         /* Load parameters for i particles */
 128         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 129
 130         /* Reset potential sums */
 131         velecsum         = _mm_setzero_pd();
 132
 133         /* Start inner kernel loop */
 134         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 135         {
 136
 137             /* Get j neighbor index, and coordinate index */
 138             jnrA             = jjnr[jidx];
 139             jnrB             = jjnr[jidx+1];
 140             j_coord_offsetA  = DIM*jnrA;
 141             j_coord_offsetB  = DIM*jnrB;
 142
 143             /* load j atom coordinates */
 144             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 145                                               &jx0,&jy0,&jz0);
 146
 147             /* Calculate displacement vector */
 148             dx00             = _mm_sub_pd(ix0,jx0);
 149             dy00             = _mm_sub_pd(iy0,jy0);
 150             dz00             = _mm_sub_pd(iz0,jz0);
 151
 152             /* Calculate squared distance and things based on it */
 153             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 154
 155             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 156
 157             /* Load parameters for j particles */
 158             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 159
 160             /**************************
 161              * CALCULATE INTERACTIONS *
 162              **************************/
 163
 164             r00              = _mm_mul_pd(rsq00,rinv00);
 165
 166             /* Compute parameters for interactions between i and j atoms */
 167             qq00             = _mm_mul_pd(iq0,jq0);
 168
 169             /* Calculate table index by multiplying r with table scale and truncate to integer */
 170             rt               = _mm_mul_pd(r00,vftabscale);
 171             vfitab           = _mm_cvttpd_epi32(rt);
 172             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 173             vfitab           = _mm_slli_epi32(vfitab,2);
 174
 175             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 176             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 177             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 178             GMX_MM_TRANSPOSE2_PD(Y,F);
 179             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 180             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 181             GMX_MM_TRANSPOSE2_PD(G,H);
 182             Heps             = _mm_mul_pd(vfeps,H);
 183             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 184             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 185             velec            = _mm_mul_pd(qq00,VV);
 186             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 187             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 188
 189             /* Update potential sum for this i atom from the interaction with this j atom. */
 190             velecsum         = _mm_add_pd(velecsum,velec);
 191
 192             fscal            = felec;
 193
 194             /* Calculate temporary vectorial force */
 195             tx               = _mm_mul_pd(fscal,dx00);
 196             ty               = _mm_mul_pd(fscal,dy00);
 197             tz               = _mm_mul_pd(fscal,dz00);
 198
 199             /* Update vectorial force */
 200             fix0             = _mm_add_pd(fix0,tx);
 201             fiy0             = _mm_add_pd(fiy0,ty);
 202             fiz0             = _mm_add_pd(fiz0,tz);
 203
 204             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 205
 206             /* Inner loop uses 43 flops */
 207         }
 208
 209         if(jidx<j_index_end)
 210         {
 211
 212             jnrA             = jjnr[jidx];
 213             j_coord_offsetA  = DIM*jnrA;
 214
 215             /* load j atom coordinates */
 216             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 217                                               &jx0,&jy0,&jz0);
 218
 219             /* Calculate displacement vector */
 220             dx00             = _mm_sub_pd(ix0,jx0);
 221             dy00             = _mm_sub_pd(iy0,jy0);
 222             dz00             = _mm_sub_pd(iz0,jz0);
 223
 224             /* Calculate squared distance and things based on it */
 225             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 226
 227             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 228
 229             /* Load parameters for j particles */
 230             jq0              = _mm_load_sd(charge+jnrA+0);
 231
 232             /**************************
 233              * CALCULATE INTERACTIONS *
 234              **************************/
 235
 236             r00              = _mm_mul_pd(rsq00,rinv00);
 237
 238             /* Compute parameters for interactions between i and j atoms */
 239             qq00             = _mm_mul_pd(iq0,jq0);
 240
 241             /* Calculate table index by multiplying r with table scale and truncate to integer */
 242             rt               = _mm_mul_pd(r00,vftabscale);
 243             vfitab           = _mm_cvttpd_epi32(rt);
 244             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 245             vfitab           = _mm_slli_epi32(vfitab,2);
 246
 247             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 248             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 249             F                = _mm_setzero_pd();
 250             GMX_MM_TRANSPOSE2_PD(Y,F);
 251             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 252             H                = _mm_setzero_pd();
 253             GMX_MM_TRANSPOSE2_PD(G,H);
 254             Heps             = _mm_mul_pd(vfeps,H);
 255             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 256             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 257             velec            = _mm_mul_pd(qq00,VV);
 258             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 259             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 260
 261             /* Update potential sum for this i atom from the interaction with this j atom. */
 262             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 263             velecsum         = _mm_add_pd(velecsum,velec);
 264
 265             fscal            = felec;
 266
 267             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 268
 269             /* Calculate temporary vectorial force */
 270             tx               = _mm_mul_pd(fscal,dx00);
 271             ty               = _mm_mul_pd(fscal,dy00);
 272             tz               = _mm_mul_pd(fscal,dz00);
 273
 274             /* Update vectorial force */
 275             fix0             = _mm_add_pd(fix0,tx);
 276             fiy0             = _mm_add_pd(fiy0,ty);
 277             fiz0             = _mm_add_pd(fiz0,tz);
 278
 279             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 280
 281             /* Inner loop uses 43 flops */
 282         }
 283
 284         /* End of innermost loop */
 285
 286         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 287                                               f+i_coord_offset,fshift+i_shift_offset);
 288
 289         ggid                        = gid[iidx];
 290         /* Update potential energies */
 291         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 292
 293         /* Increment number of inner iterations */
 294         inneriter                  += j_index_end - j_index_start;
 295
 296         /* Outer loop uses 8 flops */
 297     }
 298
 299     /* Increment number of outer iterations */
 300     outeriter        += nri;
 301
 302     /* Update outer/inner flops */
 303
 304     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*43);
 305 }
 306 /*
 307  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sse4_1_double
 308  * Electrostatics interaction: CubicSplineTable
 309  * VdW interaction:            None
 310  * Geometry:                   Particle-Particle
 311  * Calculate force/pot:        Force
 312  */
 313 void
 314 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sse4_1_double
 315                     (t_nblist * gmx_restrict                nlist,
 316                      rvec * gmx_restrict                    xx,
 317                      rvec * gmx_restrict                    ff,
 318                      t_forcerec * gmx_restrict              fr,
 319                      t_mdatoms * gmx_restrict               mdatoms,
 320                      nb_kernel_data_t * gmx_restrict        kernel_data,
 321                      t_nrnb * gmx_restrict                  nrnb)
 322 {
 323     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 324      * just 0 for non-waters.
 325      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 326      * jnr indices corresponding to data put in the four positions in the SIMD register.
 327      */
 328     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 329     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 330     int              jnrA,jnrB;
 331     int              j_coord_offsetA,j_coord_offsetB;
 332     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 333     real             rcutoff_scalar;
 334     real             *shiftvec,*fshift,*x,*f;
 335     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 336     int              vdwioffset0;
 337     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 338     int              vdwjidx0A,vdwjidx0B;
 339     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 340     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 341     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 342     real             *charge;
 343     __m128i          vfitab;
 344     __m128i          ifour       = _mm_set1_epi32(4);
 345     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 346     real             *vftab;
 347     __m128d          dummy_mask,cutoff_mask;
 348     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 349     __m128d          one     = _mm_set1_pd(1.0);
 350     __m128d          two     = _mm_set1_pd(2.0);
 351     x                = xx[0];
 352     f                = ff[0];
 353
 354     nri              = nlist->nri;
 355     iinr             = nlist->iinr;
 356     jindex           = nlist->jindex;
 357     jjnr             = nlist->jjnr;
 358     shiftidx         = nlist->shift;
 359     gid              = nlist->gid;
 360     shiftvec         = fr->shift_vec[0];
 361     fshift           = fr->fshift[0];
 362     facel            = _mm_set1_pd(fr->epsfac);
 363     charge           = mdatoms->chargeA;
 364
 365     vftab            = kernel_data->table_elec->data;
 366     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 367
 368     /* Avoid stupid compiler warnings */
 369     jnrA = jnrB = 0;
 370     j_coord_offsetA = 0;
 371     j_coord_offsetB = 0;
 372
 373     outeriter        = 0;
 374     inneriter        = 0;
 375
 376     /* Start outer loop over neighborlists */
 377     for(iidx=0; iidx<nri; iidx++)
 378     {
 379         /* Load shift vector for this list */
 380         i_shift_offset   = DIM*shiftidx[iidx];
 381
 382         /* Load limits for loop over neighbors */
 383         j_index_start    = jindex[iidx];
 384         j_index_end      = jindex[iidx+1];
 385
 386         /* Get outer coordinate index */
 387         inr              = iinr[iidx];
 388         i_coord_offset   = DIM*inr;
 389
 390         /* Load i particle coords and add shift vector */
 391         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 392
 393         fix0             = _mm_setzero_pd();
 394         fiy0             = _mm_setzero_pd();
 395         fiz0             = _mm_setzero_pd();
 396
 397         /* Load parameters for i particles */
 398         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 399
 400         /* Start inner kernel loop */
 401         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 402         {
 403
 404             /* Get j neighbor index, and coordinate index */
 405             jnrA             = jjnr[jidx];
 406             jnrB             = jjnr[jidx+1];
 407             j_coord_offsetA  = DIM*jnrA;
 408             j_coord_offsetB  = DIM*jnrB;
 409
 410             /* load j atom coordinates */
 411             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 412                                               &jx0,&jy0,&jz0);
 413
 414             /* Calculate displacement vector */
 415             dx00             = _mm_sub_pd(ix0,jx0);
 416             dy00             = _mm_sub_pd(iy0,jy0);
 417             dz00             = _mm_sub_pd(iz0,jz0);
 418
 419             /* Calculate squared distance and things based on it */
 420             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 421
 422             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 423
 424             /* Load parameters for j particles */
 425             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 426
 427             /**************************
 428              * CALCULATE INTERACTIONS *
 429              **************************/
 430
 431             r00              = _mm_mul_pd(rsq00,rinv00);
 432
 433             /* Compute parameters for interactions between i and j atoms */
 434             qq00             = _mm_mul_pd(iq0,jq0);
 435
 436             /* Calculate table index by multiplying r with table scale and truncate to integer */
 437             rt               = _mm_mul_pd(r00,vftabscale);
 438             vfitab           = _mm_cvttpd_epi32(rt);
 439             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 440             vfitab           = _mm_slli_epi32(vfitab,2);
 441
 442             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 443             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 444             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 445             GMX_MM_TRANSPOSE2_PD(Y,F);
 446             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 447             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 448             GMX_MM_TRANSPOSE2_PD(G,H);
 449             Heps             = _mm_mul_pd(vfeps,H);
 450             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 451             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 452             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 453
 454             fscal            = felec;
 455
 456             /* Calculate temporary vectorial force */
 457             tx               = _mm_mul_pd(fscal,dx00);
 458             ty               = _mm_mul_pd(fscal,dy00);
 459             tz               = _mm_mul_pd(fscal,dz00);
 460
 461             /* Update vectorial force */
 462             fix0             = _mm_add_pd(fix0,tx);
 463             fiy0             = _mm_add_pd(fiy0,ty);
 464             fiz0             = _mm_add_pd(fiz0,tz);
 465
 466             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 467
 468             /* Inner loop uses 39 flops */
 469         }
 470
 471         if(jidx<j_index_end)
 472         {
 473
 474             jnrA             = jjnr[jidx];
 475             j_coord_offsetA  = DIM*jnrA;
 476
 477             /* load j atom coordinates */
 478             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 479                                               &jx0,&jy0,&jz0);
 480
 481             /* Calculate displacement vector */
 482             dx00             = _mm_sub_pd(ix0,jx0);
 483             dy00             = _mm_sub_pd(iy0,jy0);
 484             dz00             = _mm_sub_pd(iz0,jz0);
 485
 486             /* Calculate squared distance and things based on it */
 487             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 488
 489             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 490
 491             /* Load parameters for j particles */
 492             jq0              = _mm_load_sd(charge+jnrA+0);
 493
 494             /**************************
 495              * CALCULATE INTERACTIONS *
 496              **************************/
 497
 498             r00              = _mm_mul_pd(rsq00,rinv00);
 499
 500             /* Compute parameters for interactions between i and j atoms */
 501             qq00             = _mm_mul_pd(iq0,jq0);
 502
 503             /* Calculate table index by multiplying r with table scale and truncate to integer */
 504             rt               = _mm_mul_pd(r00,vftabscale);
 505             vfitab           = _mm_cvttpd_epi32(rt);
 506             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 507             vfitab           = _mm_slli_epi32(vfitab,2);
 508
 509             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 510             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 511             F                = _mm_setzero_pd();
 512             GMX_MM_TRANSPOSE2_PD(Y,F);
 513             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 514             H                = _mm_setzero_pd();
 515             GMX_MM_TRANSPOSE2_PD(G,H);
 516             Heps             = _mm_mul_pd(vfeps,H);
 517             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 518             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 519             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 520
 521             fscal            = felec;
 522
 523             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 524
 525             /* Calculate temporary vectorial force */
 526             tx               = _mm_mul_pd(fscal,dx00);
 527             ty               = _mm_mul_pd(fscal,dy00);
 528             tz               = _mm_mul_pd(fscal,dz00);
 529
 530             /* Update vectorial force */
 531             fix0             = _mm_add_pd(fix0,tx);
 532             fiy0             = _mm_add_pd(fiy0,ty);
 533             fiz0             = _mm_add_pd(fiz0,tz);
 534
 535             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 536
 537             /* Inner loop uses 39 flops */
 538         }
 539
 540         /* End of innermost loop */
 541
 542         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 543                                               f+i_coord_offset,fshift+i_shift_offset);
 544
 545         /* Increment number of inner iterations */
 546         inneriter                  += j_index_end - j_index_start;
 547
 548         /* Outer loop uses 7 flops */
 549     }
 550
 551     /* Increment number of outer iterations */
 552     outeriter        += nri;
 553
 554     /* Update outer/inner flops */
 555
 556     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*39);
 557 }