src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecCSTab_VdwNone_GeomW3P1_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_GeomW3P1_VF_sse4_1_double
  38  * Electrostatics interaction: CubicSplineTable
  39  * VdW interaction:            None
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_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              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwjidx0A,vdwjidx0B;
  73     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  75     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  76     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  77     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     __m128i          vfitab;
  80     __m128i          ifour       = _mm_set1_epi32(4);
  81     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  82     real             *vftab;
  83     __m128d          dummy_mask,cutoff_mask;
  84     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  85     __m128d          one     = _mm_set1_pd(1.0);
  86     __m128d          two     = _mm_set1_pd(2.0);
  87     x                = xx[0];
  88     f                = ff[0];
  89
  90     nri              = nlist->nri;
  91     iinr             = nlist->iinr;
  92     jindex           = nlist->jindex;
  93     jjnr             = nlist->jjnr;
  94     shiftidx         = nlist->shift;
  95     gid              = nlist->gid;
  96     shiftvec         = fr->shift_vec[0];
  97     fshift           = fr->fshift[0];
  98     facel            = _mm_set1_pd(fr->epsfac);
  99     charge           = mdatoms->chargeA;
 100
 101     vftab            = kernel_data->table_elec->data;
 102     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 103
 104     /* Setup water-specific parameters */
 105     inr              = nlist->iinr[0];
 106     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 107     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 108     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 109
 110     /* Avoid stupid compiler warnings */
 111     jnrA = jnrB = 0;
 112     j_coord_offsetA = 0;
 113     j_coord_offsetB = 0;
 114
 115     outeriter        = 0;
 116     inneriter        = 0;
 117
 118     /* Start outer loop over neighborlists */
 119     for(iidx=0; iidx<nri; iidx++)
 120     {
 121         /* Load shift vector for this list */
 122         i_shift_offset   = DIM*shiftidx[iidx];
 123
 124         /* Load limits for loop over neighbors */
 125         j_index_start    = jindex[iidx];
 126         j_index_end      = jindex[iidx+1];
 127
 128         /* Get outer coordinate index */
 129         inr              = iinr[iidx];
 130         i_coord_offset   = DIM*inr;
 131
 132         /* Load i particle coords and add shift vector */
 133         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 134                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 135
 136         fix0             = _mm_setzero_pd();
 137         fiy0             = _mm_setzero_pd();
 138         fiz0             = _mm_setzero_pd();
 139         fix1             = _mm_setzero_pd();
 140         fiy1             = _mm_setzero_pd();
 141         fiz1             = _mm_setzero_pd();
 142         fix2             = _mm_setzero_pd();
 143         fiy2             = _mm_setzero_pd();
 144         fiz2             = _mm_setzero_pd();
 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             dx10             = _mm_sub_pd(ix1,jx0);
 168             dy10             = _mm_sub_pd(iy1,jy0);
 169             dz10             = _mm_sub_pd(iz1,jz0);
 170             dx20             = _mm_sub_pd(ix2,jx0);
 171             dy20             = _mm_sub_pd(iy2,jy0);
 172             dz20             = _mm_sub_pd(iz2,jz0);
 173
 174             /* Calculate squared distance and things based on it */
 175             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 176             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 177             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 178
 179             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 180             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 181             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 182
 183             /* Load parameters for j particles */
 184             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 185
 186             fjx0             = _mm_setzero_pd();
 187             fjy0             = _mm_setzero_pd();
 188             fjz0             = _mm_setzero_pd();
 189
 190             /**************************
 191              * CALCULATE INTERACTIONS *
 192              **************************/
 193
 194             r00              = _mm_mul_pd(rsq00,rinv00);
 195
 196             /* Compute parameters for interactions between i and j atoms */
 197             qq00             = _mm_mul_pd(iq0,jq0);
 198
 199             /* Calculate table index by multiplying r with table scale and truncate to integer */
 200             rt               = _mm_mul_pd(r00,vftabscale);
 201             vfitab           = _mm_cvttpd_epi32(rt);
 202             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 203             vfitab           = _mm_slli_epi32(vfitab,2);
 204
 205             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 206             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 207             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 208             GMX_MM_TRANSPOSE2_PD(Y,F);
 209             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 210             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 211             GMX_MM_TRANSPOSE2_PD(G,H);
 212             Heps             = _mm_mul_pd(vfeps,H);
 213             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 214             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 215             velec            = _mm_mul_pd(qq00,VV);
 216             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 217             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 218
 219             /* Update potential sum for this i atom from the interaction with this j atom. */
 220             velecsum         = _mm_add_pd(velecsum,velec);
 221
 222             fscal            = felec;
 223
 224             /* Calculate temporary vectorial force */
 225             tx               = _mm_mul_pd(fscal,dx00);
 226             ty               = _mm_mul_pd(fscal,dy00);
 227             tz               = _mm_mul_pd(fscal,dz00);
 228
 229             /* Update vectorial force */
 230             fix0             = _mm_add_pd(fix0,tx);
 231             fiy0             = _mm_add_pd(fiy0,ty);
 232             fiz0             = _mm_add_pd(fiz0,tz);
 233
 234             fjx0             = _mm_add_pd(fjx0,tx);
 235             fjy0             = _mm_add_pd(fjy0,ty);
 236             fjz0             = _mm_add_pd(fjz0,tz);
 237
 238             /**************************
 239              * CALCULATE INTERACTIONS *
 240              **************************/
 241
 242             r10              = _mm_mul_pd(rsq10,rinv10);
 243
 244             /* Compute parameters for interactions between i and j atoms */
 245             qq10             = _mm_mul_pd(iq1,jq0);
 246
 247             /* Calculate table index by multiplying r with table scale and truncate to integer */
 248             rt               = _mm_mul_pd(r10,vftabscale);
 249             vfitab           = _mm_cvttpd_epi32(rt);
 250             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 251             vfitab           = _mm_slli_epi32(vfitab,2);
 252
 253             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 254             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 255             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 256             GMX_MM_TRANSPOSE2_PD(Y,F);
 257             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 258             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 259             GMX_MM_TRANSPOSE2_PD(G,H);
 260             Heps             = _mm_mul_pd(vfeps,H);
 261             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 262             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 263             velec            = _mm_mul_pd(qq10,VV);
 264             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 265             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 266
 267             /* Update potential sum for this i atom from the interaction with this j atom. */
 268             velecsum         = _mm_add_pd(velecsum,velec);
 269
 270             fscal            = felec;
 271
 272             /* Calculate temporary vectorial force */
 273             tx               = _mm_mul_pd(fscal,dx10);
 274             ty               = _mm_mul_pd(fscal,dy10);
 275             tz               = _mm_mul_pd(fscal,dz10);
 276
 277             /* Update vectorial force */
 278             fix1             = _mm_add_pd(fix1,tx);
 279             fiy1             = _mm_add_pd(fiy1,ty);
 280             fiz1             = _mm_add_pd(fiz1,tz);
 281
 282             fjx0             = _mm_add_pd(fjx0,tx);
 283             fjy0             = _mm_add_pd(fjy0,ty);
 284             fjz0             = _mm_add_pd(fjz0,tz);
 285
 286             /**************************
 287              * CALCULATE INTERACTIONS *
 288              **************************/
 289
 290             r20              = _mm_mul_pd(rsq20,rinv20);
 291
 292             /* Compute parameters for interactions between i and j atoms */
 293             qq20             = _mm_mul_pd(iq2,jq0);
 294
 295             /* Calculate table index by multiplying r with table scale and truncate to integer */
 296             rt               = _mm_mul_pd(r20,vftabscale);
 297             vfitab           = _mm_cvttpd_epi32(rt);
 298             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 299             vfitab           = _mm_slli_epi32(vfitab,2);
 300
 301             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 302             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 303             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 304             GMX_MM_TRANSPOSE2_PD(Y,F);
 305             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 306             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 307             GMX_MM_TRANSPOSE2_PD(G,H);
 308             Heps             = _mm_mul_pd(vfeps,H);
 309             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 310             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 311             velec            = _mm_mul_pd(qq20,VV);
 312             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 313             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 314
 315             /* Update potential sum for this i atom from the interaction with this j atom. */
 316             velecsum         = _mm_add_pd(velecsum,velec);
 317
 318             fscal            = felec;
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = _mm_mul_pd(fscal,dx20);
 322             ty               = _mm_mul_pd(fscal,dy20);
 323             tz               = _mm_mul_pd(fscal,dz20);
 324
 325             /* Update vectorial force */
 326             fix2             = _mm_add_pd(fix2,tx);
 327             fiy2             = _mm_add_pd(fiy2,ty);
 328             fiz2             = _mm_add_pd(fiz2,tz);
 329
 330             fjx0             = _mm_add_pd(fjx0,tx);
 331             fjy0             = _mm_add_pd(fjy0,ty);
 332             fjz0             = _mm_add_pd(fjz0,tz);
 333
 334             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 335
 336             /* Inner loop uses 132 flops */
 337         }
 338
 339         if(jidx<j_index_end)
 340         {
 341
 342             jnrA             = jjnr[jidx];
 343             j_coord_offsetA  = DIM*jnrA;
 344
 345             /* load j atom coordinates */
 346             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 347                                               &jx0,&jy0,&jz0);
 348
 349             /* Calculate displacement vector */
 350             dx00             = _mm_sub_pd(ix0,jx0);
 351             dy00             = _mm_sub_pd(iy0,jy0);
 352             dz00             = _mm_sub_pd(iz0,jz0);
 353             dx10             = _mm_sub_pd(ix1,jx0);
 354             dy10             = _mm_sub_pd(iy1,jy0);
 355             dz10             = _mm_sub_pd(iz1,jz0);
 356             dx20             = _mm_sub_pd(ix2,jx0);
 357             dy20             = _mm_sub_pd(iy2,jy0);
 358             dz20             = _mm_sub_pd(iz2,jz0);
 359
 360             /* Calculate squared distance and things based on it */
 361             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 362             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 363             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 364
 365             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 366             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 367             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 368
 369             /* Load parameters for j particles */
 370             jq0              = _mm_load_sd(charge+jnrA+0);
 371
 372             fjx0             = _mm_setzero_pd();
 373             fjy0             = _mm_setzero_pd();
 374             fjz0             = _mm_setzero_pd();
 375
 376             /**************************
 377              * CALCULATE INTERACTIONS *
 378              **************************/
 379
 380             r00              = _mm_mul_pd(rsq00,rinv00);
 381
 382             /* Compute parameters for interactions between i and j atoms */
 383             qq00             = _mm_mul_pd(iq0,jq0);
 384
 385             /* Calculate table index by multiplying r with table scale and truncate to integer */
 386             rt               = _mm_mul_pd(r00,vftabscale);
 387             vfitab           = _mm_cvttpd_epi32(rt);
 388             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 389             vfitab           = _mm_slli_epi32(vfitab,2);
 390
 391             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 392             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 393             F                = _mm_setzero_pd();
 394             GMX_MM_TRANSPOSE2_PD(Y,F);
 395             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 396             H                = _mm_setzero_pd();
 397             GMX_MM_TRANSPOSE2_PD(G,H);
 398             Heps             = _mm_mul_pd(vfeps,H);
 399             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 400             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 401             velec            = _mm_mul_pd(qq00,VV);
 402             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 403             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 404
 405             /* Update potential sum for this i atom from the interaction with this j atom. */
 406             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 407             velecsum         = _mm_add_pd(velecsum,velec);
 408
 409             fscal            = felec;
 410
 411             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 412
 413             /* Calculate temporary vectorial force */
 414             tx               = _mm_mul_pd(fscal,dx00);
 415             ty               = _mm_mul_pd(fscal,dy00);
 416             tz               = _mm_mul_pd(fscal,dz00);
 417
 418             /* Update vectorial force */
 419             fix0             = _mm_add_pd(fix0,tx);
 420             fiy0             = _mm_add_pd(fiy0,ty);
 421             fiz0             = _mm_add_pd(fiz0,tz);
 422
 423             fjx0             = _mm_add_pd(fjx0,tx);
 424             fjy0             = _mm_add_pd(fjy0,ty);
 425             fjz0             = _mm_add_pd(fjz0,tz);
 426
 427             /**************************
 428              * CALCULATE INTERACTIONS *
 429              **************************/
 430
 431             r10              = _mm_mul_pd(rsq10,rinv10);
 432
 433             /* Compute parameters for interactions between i and j atoms */
 434             qq10             = _mm_mul_pd(iq1,jq0);
 435
 436             /* Calculate table index by multiplying r with table scale and truncate to integer */
 437             rt               = _mm_mul_pd(r10,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_setzero_pd();
 445             GMX_MM_TRANSPOSE2_PD(Y,F);
 446             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 447             H                = _mm_setzero_pd();
 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             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 452             velec            = _mm_mul_pd(qq10,VV);
 453             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 454             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 455
 456             /* Update potential sum for this i atom from the interaction with this j atom. */
 457             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 458             velecsum         = _mm_add_pd(velecsum,velec);
 459
 460             fscal            = felec;
 461
 462             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 463
 464             /* Calculate temporary vectorial force */
 465             tx               = _mm_mul_pd(fscal,dx10);
 466             ty               = _mm_mul_pd(fscal,dy10);
 467             tz               = _mm_mul_pd(fscal,dz10);
 468
 469             /* Update vectorial force */
 470             fix1             = _mm_add_pd(fix1,tx);
 471             fiy1             = _mm_add_pd(fiy1,ty);
 472             fiz1             = _mm_add_pd(fiz1,tz);
 473
 474             fjx0             = _mm_add_pd(fjx0,tx);
 475             fjy0             = _mm_add_pd(fjy0,ty);
 476             fjz0             = _mm_add_pd(fjz0,tz);
 477
 478             /**************************
 479              * CALCULATE INTERACTIONS *
 480              **************************/
 481
 482             r20              = _mm_mul_pd(rsq20,rinv20);
 483
 484             /* Compute parameters for interactions between i and j atoms */
 485             qq20             = _mm_mul_pd(iq2,jq0);
 486
 487             /* Calculate table index by multiplying r with table scale and truncate to integer */
 488             rt               = _mm_mul_pd(r20,vftabscale);
 489             vfitab           = _mm_cvttpd_epi32(rt);
 490             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 491             vfitab           = _mm_slli_epi32(vfitab,2);
 492
 493             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 494             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 495             F                = _mm_setzero_pd();
 496             GMX_MM_TRANSPOSE2_PD(Y,F);
 497             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 498             H                = _mm_setzero_pd();
 499             GMX_MM_TRANSPOSE2_PD(G,H);
 500             Heps             = _mm_mul_pd(vfeps,H);
 501             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 502             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 503             velec            = _mm_mul_pd(qq20,VV);
 504             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 505             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 506
 507             /* Update potential sum for this i atom from the interaction with this j atom. */
 508             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 509             velecsum         = _mm_add_pd(velecsum,velec);
 510
 511             fscal            = felec;
 512
 513             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 514
 515             /* Calculate temporary vectorial force */
 516             tx               = _mm_mul_pd(fscal,dx20);
 517             ty               = _mm_mul_pd(fscal,dy20);
 518             tz               = _mm_mul_pd(fscal,dz20);
 519
 520             /* Update vectorial force */
 521             fix2             = _mm_add_pd(fix2,tx);
 522             fiy2             = _mm_add_pd(fiy2,ty);
 523             fiz2             = _mm_add_pd(fiz2,tz);
 524
 525             fjx0             = _mm_add_pd(fjx0,tx);
 526             fjy0             = _mm_add_pd(fjy0,ty);
 527             fjz0             = _mm_add_pd(fjz0,tz);
 528
 529             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 530
 531             /* Inner loop uses 132 flops */
 532         }
 533
 534         /* End of innermost loop */
 535
 536         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 537                                               f+i_coord_offset,fshift+i_shift_offset);
 538
 539         ggid                        = gid[iidx];
 540         /* Update potential energies */
 541         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 542
 543         /* Increment number of inner iterations */
 544         inneriter                  += j_index_end - j_index_start;
 545
 546         /* Outer loop uses 19 flops */
 547     }
 548
 549     /* Increment number of outer iterations */
 550     outeriter        += nri;
 551
 552     /* Update outer/inner flops */
 553
 554     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*132);
 555 }
 556 /*
 557  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_sse4_1_double
 558  * Electrostatics interaction: CubicSplineTable
 559  * VdW interaction:            None
 560  * Geometry:                   Water3-Particle
 561  * Calculate force/pot:        Force
 562  */
 563 void
 564 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_sse4_1_double
 565                     (t_nblist * gmx_restrict                nlist,
 566                      rvec * gmx_restrict                    xx,
 567                      rvec * gmx_restrict                    ff,
 568                      t_forcerec * gmx_restrict              fr,
 569                      t_mdatoms * gmx_restrict               mdatoms,
 570                      nb_kernel_data_t * gmx_restrict        kernel_data,
 571                      t_nrnb * gmx_restrict                  nrnb)
 572 {
 573     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 574      * just 0 for non-waters.
 575      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 576      * jnr indices corresponding to data put in the four positions in the SIMD register.
 577      */
 578     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 579     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 580     int              jnrA,jnrB;
 581     int              j_coord_offsetA,j_coord_offsetB;
 582     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 583     real             rcutoff_scalar;
 584     real             *shiftvec,*fshift,*x,*f;
 585     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 586     int              vdwioffset0;
 587     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 588     int              vdwioffset1;
 589     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 590     int              vdwioffset2;
 591     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 592     int              vdwjidx0A,vdwjidx0B;
 593     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 594     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 595     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 596     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 597     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 598     real             *charge;
 599     __m128i          vfitab;
 600     __m128i          ifour       = _mm_set1_epi32(4);
 601     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 602     real             *vftab;
 603     __m128d          dummy_mask,cutoff_mask;
 604     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 605     __m128d          one     = _mm_set1_pd(1.0);
 606     __m128d          two     = _mm_set1_pd(2.0);
 607     x                = xx[0];
 608     f                = ff[0];
 609
 610     nri              = nlist->nri;
 611     iinr             = nlist->iinr;
 612     jindex           = nlist->jindex;
 613     jjnr             = nlist->jjnr;
 614     shiftidx         = nlist->shift;
 615     gid              = nlist->gid;
 616     shiftvec         = fr->shift_vec[0];
 617     fshift           = fr->fshift[0];
 618     facel            = _mm_set1_pd(fr->epsfac);
 619     charge           = mdatoms->chargeA;
 620
 621     vftab            = kernel_data->table_elec->data;
 622     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 623
 624     /* Setup water-specific parameters */
 625     inr              = nlist->iinr[0];
 626     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 627     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 628     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 629
 630     /* Avoid stupid compiler warnings */
 631     jnrA = jnrB = 0;
 632     j_coord_offsetA = 0;
 633     j_coord_offsetB = 0;
 634
 635     outeriter        = 0;
 636     inneriter        = 0;
 637
 638     /* Start outer loop over neighborlists */
 639     for(iidx=0; iidx<nri; iidx++)
 640     {
 641         /* Load shift vector for this list */
 642         i_shift_offset   = DIM*shiftidx[iidx];
 643
 644         /* Load limits for loop over neighbors */
 645         j_index_start    = jindex[iidx];
 646         j_index_end      = jindex[iidx+1];
 647
 648         /* Get outer coordinate index */
 649         inr              = iinr[iidx];
 650         i_coord_offset   = DIM*inr;
 651
 652         /* Load i particle coords and add shift vector */
 653         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 654                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 655
 656         fix0             = _mm_setzero_pd();
 657         fiy0             = _mm_setzero_pd();
 658         fiz0             = _mm_setzero_pd();
 659         fix1             = _mm_setzero_pd();
 660         fiy1             = _mm_setzero_pd();
 661         fiz1             = _mm_setzero_pd();
 662         fix2             = _mm_setzero_pd();
 663         fiy2             = _mm_setzero_pd();
 664         fiz2             = _mm_setzero_pd();
 665
 666         /* Start inner kernel loop */
 667         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 668         {
 669
 670             /* Get j neighbor index, and coordinate index */
 671             jnrA             = jjnr[jidx];
 672             jnrB             = jjnr[jidx+1];
 673             j_coord_offsetA  = DIM*jnrA;
 674             j_coord_offsetB  = DIM*jnrB;
 675
 676             /* load j atom coordinates */
 677             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 678                                               &jx0,&jy0,&jz0);
 679
 680             /* Calculate displacement vector */
 681             dx00             = _mm_sub_pd(ix0,jx0);
 682             dy00             = _mm_sub_pd(iy0,jy0);
 683             dz00             = _mm_sub_pd(iz0,jz0);
 684             dx10             = _mm_sub_pd(ix1,jx0);
 685             dy10             = _mm_sub_pd(iy1,jy0);
 686             dz10             = _mm_sub_pd(iz1,jz0);
 687             dx20             = _mm_sub_pd(ix2,jx0);
 688             dy20             = _mm_sub_pd(iy2,jy0);
 689             dz20             = _mm_sub_pd(iz2,jz0);
 690
 691             /* Calculate squared distance and things based on it */
 692             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 693             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 694             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 695
 696             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 697             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 698             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 699
 700             /* Load parameters for j particles */
 701             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 702
 703             fjx0             = _mm_setzero_pd();
 704             fjy0             = _mm_setzero_pd();
 705             fjz0             = _mm_setzero_pd();
 706
 707             /**************************
 708              * CALCULATE INTERACTIONS *
 709              **************************/
 710
 711             r00              = _mm_mul_pd(rsq00,rinv00);
 712
 713             /* Compute parameters for interactions between i and j atoms */
 714             qq00             = _mm_mul_pd(iq0,jq0);
 715
 716             /* Calculate table index by multiplying r with table scale and truncate to integer */
 717             rt               = _mm_mul_pd(r00,vftabscale);
 718             vfitab           = _mm_cvttpd_epi32(rt);
 719             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 720             vfitab           = _mm_slli_epi32(vfitab,2);
 721
 722             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 723             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 724             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 725             GMX_MM_TRANSPOSE2_PD(Y,F);
 726             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 727             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 728             GMX_MM_TRANSPOSE2_PD(G,H);
 729             Heps             = _mm_mul_pd(vfeps,H);
 730             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 731             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 732             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 733
 734             fscal            = felec;
 735
 736             /* Calculate temporary vectorial force */
 737             tx               = _mm_mul_pd(fscal,dx00);
 738             ty               = _mm_mul_pd(fscal,dy00);
 739             tz               = _mm_mul_pd(fscal,dz00);
 740
 741             /* Update vectorial force */
 742             fix0             = _mm_add_pd(fix0,tx);
 743             fiy0             = _mm_add_pd(fiy0,ty);
 744             fiz0             = _mm_add_pd(fiz0,tz);
 745
 746             fjx0             = _mm_add_pd(fjx0,tx);
 747             fjy0             = _mm_add_pd(fjy0,ty);
 748             fjz0             = _mm_add_pd(fjz0,tz);
 749
 750             /**************************
 751              * CALCULATE INTERACTIONS *
 752              **************************/
 753
 754             r10              = _mm_mul_pd(rsq10,rinv10);
 755
 756             /* Compute parameters for interactions between i and j atoms */
 757             qq10             = _mm_mul_pd(iq1,jq0);
 758
 759             /* Calculate table index by multiplying r with table scale and truncate to integer */
 760             rt               = _mm_mul_pd(r10,vftabscale);
 761             vfitab           = _mm_cvttpd_epi32(rt);
 762             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 763             vfitab           = _mm_slli_epi32(vfitab,2);
 764
 765             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 766             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 767             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 768             GMX_MM_TRANSPOSE2_PD(Y,F);
 769             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 770             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 771             GMX_MM_TRANSPOSE2_PD(G,H);
 772             Heps             = _mm_mul_pd(vfeps,H);
 773             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 774             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 775             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 776
 777             fscal            = felec;
 778
 779             /* Calculate temporary vectorial force */
 780             tx               = _mm_mul_pd(fscal,dx10);
 781             ty               = _mm_mul_pd(fscal,dy10);
 782             tz               = _mm_mul_pd(fscal,dz10);
 783
 784             /* Update vectorial force */
 785             fix1             = _mm_add_pd(fix1,tx);
 786             fiy1             = _mm_add_pd(fiy1,ty);
 787             fiz1             = _mm_add_pd(fiz1,tz);
 788
 789             fjx0             = _mm_add_pd(fjx0,tx);
 790             fjy0             = _mm_add_pd(fjy0,ty);
 791             fjz0             = _mm_add_pd(fjz0,tz);
 792
 793             /**************************
 794              * CALCULATE INTERACTIONS *
 795              **************************/
 796
 797             r20              = _mm_mul_pd(rsq20,rinv20);
 798
 799             /* Compute parameters for interactions between i and j atoms */
 800             qq20             = _mm_mul_pd(iq2,jq0);
 801
 802             /* Calculate table index by multiplying r with table scale and truncate to integer */
 803             rt               = _mm_mul_pd(r20,vftabscale);
 804             vfitab           = _mm_cvttpd_epi32(rt);
 805             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 806             vfitab           = _mm_slli_epi32(vfitab,2);
 807
 808             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 809             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 810             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 811             GMX_MM_TRANSPOSE2_PD(Y,F);
 812             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 813             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 814             GMX_MM_TRANSPOSE2_PD(G,H);
 815             Heps             = _mm_mul_pd(vfeps,H);
 816             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 817             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 818             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 819
 820             fscal            = felec;
 821
 822             /* Calculate temporary vectorial force */
 823             tx               = _mm_mul_pd(fscal,dx20);
 824             ty               = _mm_mul_pd(fscal,dy20);
 825             tz               = _mm_mul_pd(fscal,dz20);
 826
 827             /* Update vectorial force */
 828             fix2             = _mm_add_pd(fix2,tx);
 829             fiy2             = _mm_add_pd(fiy2,ty);
 830             fiz2             = _mm_add_pd(fiz2,tz);
 831
 832             fjx0             = _mm_add_pd(fjx0,tx);
 833             fjy0             = _mm_add_pd(fjy0,ty);
 834             fjz0             = _mm_add_pd(fjz0,tz);
 835
 836             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 837
 838             /* Inner loop uses 120 flops */
 839         }
 840
 841         if(jidx<j_index_end)
 842         {
 843
 844             jnrA             = jjnr[jidx];
 845             j_coord_offsetA  = DIM*jnrA;
 846
 847             /* load j atom coordinates */
 848             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 849                                               &jx0,&jy0,&jz0);
 850
 851             /* Calculate displacement vector */
 852             dx00             = _mm_sub_pd(ix0,jx0);
 853             dy00             = _mm_sub_pd(iy0,jy0);
 854             dz00             = _mm_sub_pd(iz0,jz0);
 855             dx10             = _mm_sub_pd(ix1,jx0);
 856             dy10             = _mm_sub_pd(iy1,jy0);
 857             dz10             = _mm_sub_pd(iz1,jz0);
 858             dx20             = _mm_sub_pd(ix2,jx0);
 859             dy20             = _mm_sub_pd(iy2,jy0);
 860             dz20             = _mm_sub_pd(iz2,jz0);
 861
 862             /* Calculate squared distance and things based on it */
 863             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 864             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 865             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 866
 867             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 868             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 869             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 870
 871             /* Load parameters for j particles */
 872             jq0              = _mm_load_sd(charge+jnrA+0);
 873
 874             fjx0             = _mm_setzero_pd();
 875             fjy0             = _mm_setzero_pd();
 876             fjz0             = _mm_setzero_pd();
 877
 878             /**************************
 879              * CALCULATE INTERACTIONS *
 880              **************************/
 881
 882             r00              = _mm_mul_pd(rsq00,rinv00);
 883
 884             /* Compute parameters for interactions between i and j atoms */
 885             qq00             = _mm_mul_pd(iq0,jq0);
 886
 887             /* Calculate table index by multiplying r with table scale and truncate to integer */
 888             rt               = _mm_mul_pd(r00,vftabscale);
 889             vfitab           = _mm_cvttpd_epi32(rt);
 890             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 891             vfitab           = _mm_slli_epi32(vfitab,2);
 892
 893             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 894             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 895             F                = _mm_setzero_pd();
 896             GMX_MM_TRANSPOSE2_PD(Y,F);
 897             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 898             H                = _mm_setzero_pd();
 899             GMX_MM_TRANSPOSE2_PD(G,H);
 900             Heps             = _mm_mul_pd(vfeps,H);
 901             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 902             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 903             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 904
 905             fscal            = felec;
 906
 907             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 908
 909             /* Calculate temporary vectorial force */
 910             tx               = _mm_mul_pd(fscal,dx00);
 911             ty               = _mm_mul_pd(fscal,dy00);
 912             tz               = _mm_mul_pd(fscal,dz00);
 913
 914             /* Update vectorial force */
 915             fix0             = _mm_add_pd(fix0,tx);
 916             fiy0             = _mm_add_pd(fiy0,ty);
 917             fiz0             = _mm_add_pd(fiz0,tz);
 918
 919             fjx0             = _mm_add_pd(fjx0,tx);
 920             fjy0             = _mm_add_pd(fjy0,ty);
 921             fjz0             = _mm_add_pd(fjz0,tz);
 922
 923             /**************************
 924              * CALCULATE INTERACTIONS *
 925              **************************/
 926
 927             r10              = _mm_mul_pd(rsq10,rinv10);
 928
 929             /* Compute parameters for interactions between i and j atoms */
 930             qq10             = _mm_mul_pd(iq1,jq0);
 931
 932             /* Calculate table index by multiplying r with table scale and truncate to integer */
 933             rt               = _mm_mul_pd(r10,vftabscale);
 934             vfitab           = _mm_cvttpd_epi32(rt);
 935             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 936             vfitab           = _mm_slli_epi32(vfitab,2);
 937
 938             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 939             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 940             F                = _mm_setzero_pd();
 941             GMX_MM_TRANSPOSE2_PD(Y,F);
 942             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 943             H                = _mm_setzero_pd();
 944             GMX_MM_TRANSPOSE2_PD(G,H);
 945             Heps             = _mm_mul_pd(vfeps,H);
 946             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 947             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 948             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 949
 950             fscal            = felec;
 951
 952             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 953
 954             /* Calculate temporary vectorial force */
 955             tx               = _mm_mul_pd(fscal,dx10);
 956             ty               = _mm_mul_pd(fscal,dy10);
 957             tz               = _mm_mul_pd(fscal,dz10);
 958
 959             /* Update vectorial force */
 960             fix1             = _mm_add_pd(fix1,tx);
 961             fiy1             = _mm_add_pd(fiy1,ty);
 962             fiz1             = _mm_add_pd(fiz1,tz);
 963
 964             fjx0             = _mm_add_pd(fjx0,tx);
 965             fjy0             = _mm_add_pd(fjy0,ty);
 966             fjz0             = _mm_add_pd(fjz0,tz);
 967
 968             /**************************
 969              * CALCULATE INTERACTIONS *
 970              **************************/
 971
 972             r20              = _mm_mul_pd(rsq20,rinv20);
 973
 974             /* Compute parameters for interactions between i and j atoms */
 975             qq20             = _mm_mul_pd(iq2,jq0);
 976
 977             /* Calculate table index by multiplying r with table scale and truncate to integer */
 978             rt               = _mm_mul_pd(r20,vftabscale);
 979             vfitab           = _mm_cvttpd_epi32(rt);
 980             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 981             vfitab           = _mm_slli_epi32(vfitab,2);
 982
 983             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 984             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 985             F                = _mm_setzero_pd();
 986             GMX_MM_TRANSPOSE2_PD(Y,F);
 987             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 988             H                = _mm_setzero_pd();
 989             GMX_MM_TRANSPOSE2_PD(G,H);
 990             Heps             = _mm_mul_pd(vfeps,H);
 991             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 992             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 993             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 994
 995             fscal            = felec;
 996
 997             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = _mm_mul_pd(fscal,dx20);
1001             ty               = _mm_mul_pd(fscal,dy20);
1002             tz               = _mm_mul_pd(fscal,dz20);
1003
1004             /* Update vectorial force */
1005             fix2             = _mm_add_pd(fix2,tx);
1006             fiy2             = _mm_add_pd(fiy2,ty);
1007             fiz2             = _mm_add_pd(fiz2,tz);
1008
1009             fjx0             = _mm_add_pd(fjx0,tx);
1010             fjy0             = _mm_add_pd(fjy0,ty);
1011             fjz0             = _mm_add_pd(fjz0,tz);
1012
1013             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1014
1015             /* Inner loop uses 120 flops */
1016         }
1017
1018         /* End of innermost loop */
1019
1020         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1021                                               f+i_coord_offset,fshift+i_shift_offset);
1022
1023         /* Increment number of inner iterations */
1024         inneriter                  += j_index_end - j_index_start;
1025
1026         /* Outer loop uses 18 flops */
1027     }
1028
1029     /* Increment number of outer iterations */
1030     outeriter        += nri;
1031
1032     /* Update outer/inner flops */
1033
1034     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*120);
1035 }