src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecCSTab_VdwNone_GeomW3P1_avx_128_fma_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_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_avx_128_fma_double.h"
  34 #include "kernelutil_x86_avx_128_fma_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3P1_VF_avx_128_fma_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_avx_128_fma_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,twovfeps;
  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 #ifdef __XOP__
 203             vfeps            = _mm_frcz_pd(rt);
 204 #else
 205             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 206 #endif
 207             twovfeps         = _mm_add_pd(vfeps,vfeps);
 208             vfitab           = _mm_slli_epi32(vfitab,2);
 209
 210             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 211             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 212             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 213             GMX_MM_TRANSPOSE2_PD(Y,F);
 214             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 215             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 216             GMX_MM_TRANSPOSE2_PD(G,H);
 217             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 218             VV               = _mm_macc_pd(vfeps,Fp,Y);
 219             velec            = _mm_mul_pd(qq00,VV);
 220             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 221             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 222
 223             /* Update potential sum for this i atom from the interaction with this j atom. */
 224             velecsum         = _mm_add_pd(velecsum,velec);
 225
 226             fscal            = felec;
 227
 228             /* Update vectorial force */
 229             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 230             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 231             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 232
 233             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 234             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 235             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 236
 237             /**************************
 238              * CALCULATE INTERACTIONS *
 239              **************************/
 240
 241             r10              = _mm_mul_pd(rsq10,rinv10);
 242
 243             /* Compute parameters for interactions between i and j atoms */
 244             qq10             = _mm_mul_pd(iq1,jq0);
 245
 246             /* Calculate table index by multiplying r with table scale and truncate to integer */
 247             rt               = _mm_mul_pd(r10,vftabscale);
 248             vfitab           = _mm_cvttpd_epi32(rt);
 249 #ifdef __XOP__
 250             vfeps            = _mm_frcz_pd(rt);
 251 #else
 252             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 253 #endif
 254             twovfeps         = _mm_add_pd(vfeps,vfeps);
 255             vfitab           = _mm_slli_epi32(vfitab,2);
 256
 257             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 258             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 259             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 260             GMX_MM_TRANSPOSE2_PD(Y,F);
 261             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 262             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 263             GMX_MM_TRANSPOSE2_PD(G,H);
 264             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 265             VV               = _mm_macc_pd(vfeps,Fp,Y);
 266             velec            = _mm_mul_pd(qq10,VV);
 267             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 268             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 269
 270             /* Update potential sum for this i atom from the interaction with this j atom. */
 271             velecsum         = _mm_add_pd(velecsum,velec);
 272
 273             fscal            = felec;
 274
 275             /* Update vectorial force */
 276             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 277             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 278             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 279
 280             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 281             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 282             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 283
 284             /**************************
 285              * CALCULATE INTERACTIONS *
 286              **************************/
 287
 288             r20              = _mm_mul_pd(rsq20,rinv20);
 289
 290             /* Compute parameters for interactions between i and j atoms */
 291             qq20             = _mm_mul_pd(iq2,jq0);
 292
 293             /* Calculate table index by multiplying r with table scale and truncate to integer */
 294             rt               = _mm_mul_pd(r20,vftabscale);
 295             vfitab           = _mm_cvttpd_epi32(rt);
 296 #ifdef __XOP__
 297             vfeps            = _mm_frcz_pd(rt);
 298 #else
 299             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 300 #endif
 301             twovfeps         = _mm_add_pd(vfeps,vfeps);
 302             vfitab           = _mm_slli_epi32(vfitab,2);
 303
 304             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 305             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 306             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 307             GMX_MM_TRANSPOSE2_PD(Y,F);
 308             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 309             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 310             GMX_MM_TRANSPOSE2_PD(G,H);
 311             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 312             VV               = _mm_macc_pd(vfeps,Fp,Y);
 313             velec            = _mm_mul_pd(qq20,VV);
 314             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 315             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 316
 317             /* Update potential sum for this i atom from the interaction with this j atom. */
 318             velecsum         = _mm_add_pd(velecsum,velec);
 319
 320             fscal            = felec;
 321
 322             /* Update vectorial force */
 323             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 324             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 325             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 326
 327             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 328             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 329             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 330
 331             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 332
 333             /* Inner loop uses 141 flops */
 334         }
 335
 336         if(jidx<j_index_end)
 337         {
 338
 339             jnrA             = jjnr[jidx];
 340             j_coord_offsetA  = DIM*jnrA;
 341
 342             /* load j atom coordinates */
 343             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 344                                               &jx0,&jy0,&jz0);
 345
 346             /* Calculate displacement vector */
 347             dx00             = _mm_sub_pd(ix0,jx0);
 348             dy00             = _mm_sub_pd(iy0,jy0);
 349             dz00             = _mm_sub_pd(iz0,jz0);
 350             dx10             = _mm_sub_pd(ix1,jx0);
 351             dy10             = _mm_sub_pd(iy1,jy0);
 352             dz10             = _mm_sub_pd(iz1,jz0);
 353             dx20             = _mm_sub_pd(ix2,jx0);
 354             dy20             = _mm_sub_pd(iy2,jy0);
 355             dz20             = _mm_sub_pd(iz2,jz0);
 356
 357             /* Calculate squared distance and things based on it */
 358             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 359             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 360             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 361
 362             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 363             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 364             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 365
 366             /* Load parameters for j particles */
 367             jq0              = _mm_load_sd(charge+jnrA+0);
 368
 369             fjx0             = _mm_setzero_pd();
 370             fjy0             = _mm_setzero_pd();
 371             fjz0             = _mm_setzero_pd();
 372
 373             /**************************
 374              * CALCULATE INTERACTIONS *
 375              **************************/
 376
 377             r00              = _mm_mul_pd(rsq00,rinv00);
 378
 379             /* Compute parameters for interactions between i and j atoms */
 380             qq00             = _mm_mul_pd(iq0,jq0);
 381
 382             /* Calculate table index by multiplying r with table scale and truncate to integer */
 383             rt               = _mm_mul_pd(r00,vftabscale);
 384             vfitab           = _mm_cvttpd_epi32(rt);
 385 #ifdef __XOP__
 386             vfeps            = _mm_frcz_pd(rt);
 387 #else
 388             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 389 #endif
 390             twovfeps         = _mm_add_pd(vfeps,vfeps);
 391             vfitab           = _mm_slli_epi32(vfitab,2);
 392
 393             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 394             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 395             F                = _mm_setzero_pd();
 396             GMX_MM_TRANSPOSE2_PD(Y,F);
 397             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 398             H                = _mm_setzero_pd();
 399             GMX_MM_TRANSPOSE2_PD(G,H);
 400             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 401             VV               = _mm_macc_pd(vfeps,Fp,Y);
 402             velec            = _mm_mul_pd(qq00,VV);
 403             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 404             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 405
 406             /* Update potential sum for this i atom from the interaction with this j atom. */
 407             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 408             velecsum         = _mm_add_pd(velecsum,velec);
 409
 410             fscal            = felec;
 411
 412             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 413
 414             /* Update vectorial force */
 415             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 416             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 417             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 418
 419             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 420             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 421             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 422
 423             /**************************
 424              * CALCULATE INTERACTIONS *
 425              **************************/
 426
 427             r10              = _mm_mul_pd(rsq10,rinv10);
 428
 429             /* Compute parameters for interactions between i and j atoms */
 430             qq10             = _mm_mul_pd(iq1,jq0);
 431
 432             /* Calculate table index by multiplying r with table scale and truncate to integer */
 433             rt               = _mm_mul_pd(r10,vftabscale);
 434             vfitab           = _mm_cvttpd_epi32(rt);
 435 #ifdef __XOP__
 436             vfeps            = _mm_frcz_pd(rt);
 437 #else
 438             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 439 #endif
 440             twovfeps         = _mm_add_pd(vfeps,vfeps);
 441             vfitab           = _mm_slli_epi32(vfitab,2);
 442
 443             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 444             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 445             F                = _mm_setzero_pd();
 446             GMX_MM_TRANSPOSE2_PD(Y,F);
 447             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 448             H                = _mm_setzero_pd();
 449             GMX_MM_TRANSPOSE2_PD(G,H);
 450             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 451             VV               = _mm_macc_pd(vfeps,Fp,Y);
 452             velec            = _mm_mul_pd(qq10,VV);
 453             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 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             /* Update vectorial force */
 465             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 466             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 467             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 468
 469             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 470             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 471             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             r20              = _mm_mul_pd(rsq20,rinv20);
 478
 479             /* Compute parameters for interactions between i and j atoms */
 480             qq20             = _mm_mul_pd(iq2,jq0);
 481
 482             /* Calculate table index by multiplying r with table scale and truncate to integer */
 483             rt               = _mm_mul_pd(r20,vftabscale);
 484             vfitab           = _mm_cvttpd_epi32(rt);
 485 #ifdef __XOP__
 486             vfeps            = _mm_frcz_pd(rt);
 487 #else
 488             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 489 #endif
 490             twovfeps         = _mm_add_pd(vfeps,vfeps);
 491             vfitab           = _mm_slli_epi32(vfitab,2);
 492
 493             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 494             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 495             F                = _mm_setzero_pd();
 496             GMX_MM_TRANSPOSE2_PD(Y,F);
 497             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 498             H                = _mm_setzero_pd();
 499             GMX_MM_TRANSPOSE2_PD(G,H);
 500             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 501             VV               = _mm_macc_pd(vfeps,Fp,Y);
 502             velec            = _mm_mul_pd(qq20,VV);
 503             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 504             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 505
 506             /* Update potential sum for this i atom from the interaction with this j atom. */
 507             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 508             velecsum         = _mm_add_pd(velecsum,velec);
 509
 510             fscal            = felec;
 511
 512             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 513
 514             /* Update vectorial force */
 515             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 516             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 517             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 518
 519             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 520             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 521             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 522
 523             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 524
 525             /* Inner loop uses 141 flops */
 526         }
 527
 528         /* End of innermost loop */
 529
 530         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 531                                               f+i_coord_offset,fshift+i_shift_offset);
 532
 533         ggid                        = gid[iidx];
 534         /* Update potential energies */
 535         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 536
 537         /* Increment number of inner iterations */
 538         inneriter                  += j_index_end - j_index_start;
 539
 540         /* Outer loop uses 19 flops */
 541     }
 542
 543     /* Increment number of outer iterations */
 544     outeriter        += nri;
 545
 546     /* Update outer/inner flops */
 547
 548     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*141);
 549 }
 550 /*
 551  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_avx_128_fma_double
 552  * Electrostatics interaction: CubicSplineTable
 553  * VdW interaction:            None
 554  * Geometry:                   Water3-Particle
 555  * Calculate force/pot:        Force
 556  */
 557 void
 558 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_avx_128_fma_double
 559                     (t_nblist * gmx_restrict                nlist,
 560                      rvec * gmx_restrict                    xx,
 561                      rvec * gmx_restrict                    ff,
 562                      t_forcerec * gmx_restrict              fr,
 563                      t_mdatoms * gmx_restrict               mdatoms,
 564                      nb_kernel_data_t * gmx_restrict        kernel_data,
 565                      t_nrnb * gmx_restrict                  nrnb)
 566 {
 567     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 568      * just 0 for non-waters.
 569      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 570      * jnr indices corresponding to data put in the four positions in the SIMD register.
 571      */
 572     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 573     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 574     int              jnrA,jnrB;
 575     int              j_coord_offsetA,j_coord_offsetB;
 576     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 577     real             rcutoff_scalar;
 578     real             *shiftvec,*fshift,*x,*f;
 579     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 580     int              vdwioffset0;
 581     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 582     int              vdwioffset1;
 583     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 584     int              vdwioffset2;
 585     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 586     int              vdwjidx0A,vdwjidx0B;
 587     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 588     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 589     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 590     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 591     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 592     real             *charge;
 593     __m128i          vfitab;
 594     __m128i          ifour       = _mm_set1_epi32(4);
 595     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 596     real             *vftab;
 597     __m128d          dummy_mask,cutoff_mask;
 598     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 599     __m128d          one     = _mm_set1_pd(1.0);
 600     __m128d          two     = _mm_set1_pd(2.0);
 601     x                = xx[0];
 602     f                = ff[0];
 603
 604     nri              = nlist->nri;
 605     iinr             = nlist->iinr;
 606     jindex           = nlist->jindex;
 607     jjnr             = nlist->jjnr;
 608     shiftidx         = nlist->shift;
 609     gid              = nlist->gid;
 610     shiftvec         = fr->shift_vec[0];
 611     fshift           = fr->fshift[0];
 612     facel            = _mm_set1_pd(fr->epsfac);
 613     charge           = mdatoms->chargeA;
 614
 615     vftab            = kernel_data->table_elec->data;
 616     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 617
 618     /* Setup water-specific parameters */
 619     inr              = nlist->iinr[0];
 620     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 621     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 622     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 623
 624     /* Avoid stupid compiler warnings */
 625     jnrA = jnrB = 0;
 626     j_coord_offsetA = 0;
 627     j_coord_offsetB = 0;
 628
 629     outeriter        = 0;
 630     inneriter        = 0;
 631
 632     /* Start outer loop over neighborlists */
 633     for(iidx=0; iidx<nri; iidx++)
 634     {
 635         /* Load shift vector for this list */
 636         i_shift_offset   = DIM*shiftidx[iidx];
 637
 638         /* Load limits for loop over neighbors */
 639         j_index_start    = jindex[iidx];
 640         j_index_end      = jindex[iidx+1];
 641
 642         /* Get outer coordinate index */
 643         inr              = iinr[iidx];
 644         i_coord_offset   = DIM*inr;
 645
 646         /* Load i particle coords and add shift vector */
 647         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 648                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 649
 650         fix0             = _mm_setzero_pd();
 651         fiy0             = _mm_setzero_pd();
 652         fiz0             = _mm_setzero_pd();
 653         fix1             = _mm_setzero_pd();
 654         fiy1             = _mm_setzero_pd();
 655         fiz1             = _mm_setzero_pd();
 656         fix2             = _mm_setzero_pd();
 657         fiy2             = _mm_setzero_pd();
 658         fiz2             = _mm_setzero_pd();
 659
 660         /* Start inner kernel loop */
 661         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 662         {
 663
 664             /* Get j neighbor index, and coordinate index */
 665             jnrA             = jjnr[jidx];
 666             jnrB             = jjnr[jidx+1];
 667             j_coord_offsetA  = DIM*jnrA;
 668             j_coord_offsetB  = DIM*jnrB;
 669
 670             /* load j atom coordinates */
 671             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 672                                               &jx0,&jy0,&jz0);
 673
 674             /* Calculate displacement vector */
 675             dx00             = _mm_sub_pd(ix0,jx0);
 676             dy00             = _mm_sub_pd(iy0,jy0);
 677             dz00             = _mm_sub_pd(iz0,jz0);
 678             dx10             = _mm_sub_pd(ix1,jx0);
 679             dy10             = _mm_sub_pd(iy1,jy0);
 680             dz10             = _mm_sub_pd(iz1,jz0);
 681             dx20             = _mm_sub_pd(ix2,jx0);
 682             dy20             = _mm_sub_pd(iy2,jy0);
 683             dz20             = _mm_sub_pd(iz2,jz0);
 684
 685             /* Calculate squared distance and things based on it */
 686             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 687             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 688             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 689
 690             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 691             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 692             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 693
 694             /* Load parameters for j particles */
 695             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 696
 697             fjx0             = _mm_setzero_pd();
 698             fjy0             = _mm_setzero_pd();
 699             fjz0             = _mm_setzero_pd();
 700
 701             /**************************
 702              * CALCULATE INTERACTIONS *
 703              **************************/
 704
 705             r00              = _mm_mul_pd(rsq00,rinv00);
 706
 707             /* Compute parameters for interactions between i and j atoms */
 708             qq00             = _mm_mul_pd(iq0,jq0);
 709
 710             /* Calculate table index by multiplying r with table scale and truncate to integer */
 711             rt               = _mm_mul_pd(r00,vftabscale);
 712             vfitab           = _mm_cvttpd_epi32(rt);
 713 #ifdef __XOP__
 714             vfeps            = _mm_frcz_pd(rt);
 715 #else
 716             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 717 #endif
 718             twovfeps         = _mm_add_pd(vfeps,vfeps);
 719             vfitab           = _mm_slli_epi32(vfitab,2);
 720
 721             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 722             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 723             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 724             GMX_MM_TRANSPOSE2_PD(Y,F);
 725             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 726             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 727             GMX_MM_TRANSPOSE2_PD(G,H);
 728             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 729             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 730             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 731
 732             fscal            = felec;
 733
 734             /* Update vectorial force */
 735             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 736             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 737             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 738
 739             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 740             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 741             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 742
 743             /**************************
 744              * CALCULATE INTERACTIONS *
 745              **************************/
 746
 747             r10              = _mm_mul_pd(rsq10,rinv10);
 748
 749             /* Compute parameters for interactions between i and j atoms */
 750             qq10             = _mm_mul_pd(iq1,jq0);
 751
 752             /* Calculate table index by multiplying r with table scale and truncate to integer */
 753             rt               = _mm_mul_pd(r10,vftabscale);
 754             vfitab           = _mm_cvttpd_epi32(rt);
 755 #ifdef __XOP__
 756             vfeps            = _mm_frcz_pd(rt);
 757 #else
 758             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 759 #endif
 760             twovfeps         = _mm_add_pd(vfeps,vfeps);
 761             vfitab           = _mm_slli_epi32(vfitab,2);
 762
 763             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 764             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 765             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 766             GMX_MM_TRANSPOSE2_PD(Y,F);
 767             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 768             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 769             GMX_MM_TRANSPOSE2_PD(G,H);
 770             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 771             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 772             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 773
 774             fscal            = felec;
 775
 776             /* Update vectorial force */
 777             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 778             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 779             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 780
 781             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 782             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 783             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 784
 785             /**************************
 786              * CALCULATE INTERACTIONS *
 787              **************************/
 788
 789             r20              = _mm_mul_pd(rsq20,rinv20);
 790
 791             /* Compute parameters for interactions between i and j atoms */
 792             qq20             = _mm_mul_pd(iq2,jq0);
 793
 794             /* Calculate table index by multiplying r with table scale and truncate to integer */
 795             rt               = _mm_mul_pd(r20,vftabscale);
 796             vfitab           = _mm_cvttpd_epi32(rt);
 797 #ifdef __XOP__
 798             vfeps            = _mm_frcz_pd(rt);
 799 #else
 800             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 801 #endif
 802             twovfeps         = _mm_add_pd(vfeps,vfeps);
 803             vfitab           = _mm_slli_epi32(vfitab,2);
 804
 805             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 806             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 807             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 808             GMX_MM_TRANSPOSE2_PD(Y,F);
 809             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 810             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 811             GMX_MM_TRANSPOSE2_PD(G,H);
 812             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 813             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 814             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 815
 816             fscal            = felec;
 817
 818             /* Update vectorial force */
 819             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 820             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 821             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 822
 823             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 824             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 825             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 826
 827             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 828
 829             /* Inner loop uses 129 flops */
 830         }
 831
 832         if(jidx<j_index_end)
 833         {
 834
 835             jnrA             = jjnr[jidx];
 836             j_coord_offsetA  = DIM*jnrA;
 837
 838             /* load j atom coordinates */
 839             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 840                                               &jx0,&jy0,&jz0);
 841
 842             /* Calculate displacement vector */
 843             dx00             = _mm_sub_pd(ix0,jx0);
 844             dy00             = _mm_sub_pd(iy0,jy0);
 845             dz00             = _mm_sub_pd(iz0,jz0);
 846             dx10             = _mm_sub_pd(ix1,jx0);
 847             dy10             = _mm_sub_pd(iy1,jy0);
 848             dz10             = _mm_sub_pd(iz1,jz0);
 849             dx20             = _mm_sub_pd(ix2,jx0);
 850             dy20             = _mm_sub_pd(iy2,jy0);
 851             dz20             = _mm_sub_pd(iz2,jz0);
 852
 853             /* Calculate squared distance and things based on it */
 854             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 855             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 856             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 857
 858             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 859             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 860             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 861
 862             /* Load parameters for j particles */
 863             jq0              = _mm_load_sd(charge+jnrA+0);
 864
 865             fjx0             = _mm_setzero_pd();
 866             fjy0             = _mm_setzero_pd();
 867             fjz0             = _mm_setzero_pd();
 868
 869             /**************************
 870              * CALCULATE INTERACTIONS *
 871              **************************/
 872
 873             r00              = _mm_mul_pd(rsq00,rinv00);
 874
 875             /* Compute parameters for interactions between i and j atoms */
 876             qq00             = _mm_mul_pd(iq0,jq0);
 877
 878             /* Calculate table index by multiplying r with table scale and truncate to integer */
 879             rt               = _mm_mul_pd(r00,vftabscale);
 880             vfitab           = _mm_cvttpd_epi32(rt);
 881 #ifdef __XOP__
 882             vfeps            = _mm_frcz_pd(rt);
 883 #else
 884             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 885 #endif
 886             twovfeps         = _mm_add_pd(vfeps,vfeps);
 887             vfitab           = _mm_slli_epi32(vfitab,2);
 888
 889             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 890             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 891             F                = _mm_setzero_pd();
 892             GMX_MM_TRANSPOSE2_PD(Y,F);
 893             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 894             H                = _mm_setzero_pd();
 895             GMX_MM_TRANSPOSE2_PD(G,H);
 896             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 897             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 898             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 899
 900             fscal            = felec;
 901
 902             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 903
 904             /* Update vectorial force */
 905             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 906             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 907             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 908
 909             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 910             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 911             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 912
 913             /**************************
 914              * CALCULATE INTERACTIONS *
 915              **************************/
 916
 917             r10              = _mm_mul_pd(rsq10,rinv10);
 918
 919             /* Compute parameters for interactions between i and j atoms */
 920             qq10             = _mm_mul_pd(iq1,jq0);
 921
 922             /* Calculate table index by multiplying r with table scale and truncate to integer */
 923             rt               = _mm_mul_pd(r10,vftabscale);
 924             vfitab           = _mm_cvttpd_epi32(rt);
 925 #ifdef __XOP__
 926             vfeps            = _mm_frcz_pd(rt);
 927 #else
 928             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 929 #endif
 930             twovfeps         = _mm_add_pd(vfeps,vfeps);
 931             vfitab           = _mm_slli_epi32(vfitab,2);
 932
 933             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 934             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 935             F                = _mm_setzero_pd();
 936             GMX_MM_TRANSPOSE2_PD(Y,F);
 937             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 938             H                = _mm_setzero_pd();
 939             GMX_MM_TRANSPOSE2_PD(G,H);
 940             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 941             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 942             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 943
 944             fscal            = felec;
 945
 946             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 947
 948             /* Update vectorial force */
 949             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 950             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 951             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 952
 953             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 954             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 955             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 956
 957             /**************************
 958              * CALCULATE INTERACTIONS *
 959              **************************/
 960
 961             r20              = _mm_mul_pd(rsq20,rinv20);
 962
 963             /* Compute parameters for interactions between i and j atoms */
 964             qq20             = _mm_mul_pd(iq2,jq0);
 965
 966             /* Calculate table index by multiplying r with table scale and truncate to integer */
 967             rt               = _mm_mul_pd(r20,vftabscale);
 968             vfitab           = _mm_cvttpd_epi32(rt);
 969 #ifdef __XOP__
 970             vfeps            = _mm_frcz_pd(rt);
 971 #else
 972             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 973 #endif
 974             twovfeps         = _mm_add_pd(vfeps,vfeps);
 975             vfitab           = _mm_slli_epi32(vfitab,2);
 976
 977             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 978             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 979             F                = _mm_setzero_pd();
 980             GMX_MM_TRANSPOSE2_PD(Y,F);
 981             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 982             H                = _mm_setzero_pd();
 983             GMX_MM_TRANSPOSE2_PD(G,H);
 984             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 985             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 986             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 987
 988             fscal            = felec;
 989
 990             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 991
 992             /* Update vectorial force */
 993             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 994             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 995             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 996
 997             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 998             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 999             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1000
1001             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1002
1003             /* Inner loop uses 129 flops */
1004         }
1005
1006         /* End of innermost loop */
1007
1008         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1009                                               f+i_coord_offset,fshift+i_shift_offset);
1010
1011         /* Increment number of inner iterations */
1012         inneriter                  += j_index_end - j_index_start;
1013
1014         /* Outer loop uses 18 flops */
1015     }
1016
1017     /* Increment number of outer iterations */
1018     outeriter        += nri;
1019
1020     /* Update outer/inner flops */
1021
1022     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*129);
1023 }