src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_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_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_128_fma_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_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              vdwioffset3;
  73     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B;
  75     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  78     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  79     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  80     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     int              nvdwtype;
  83     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  87     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  88     __m128d          dummy_mask,cutoff_mask;
  89     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  90     __m128d          one     = _mm_set1_pd(1.0);
  91     __m128d          two     = _mm_set1_pd(2.0);
  92     x                = xx[0];
  93     f                = ff[0];
  94
  95     nri              = nlist->nri;
  96     iinr             = nlist->iinr;
  97     jindex           = nlist->jindex;
  98     jjnr             = nlist->jjnr;
  99     shiftidx         = nlist->shift;
 100     gid              = nlist->gid;
 101     shiftvec         = fr->shift_vec[0];
 102     fshift           = fr->fshift[0];
 103     facel            = _mm_set1_pd(fr->epsfac);
 104     charge           = mdatoms->chargeA;
 105     krf              = _mm_set1_pd(fr->ic->k_rf);
 106     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 107     crf              = _mm_set1_pd(fr->ic->c_rf);
 108     nvdwtype         = fr->ntype;
 109     vdwparam         = fr->nbfp;
 110     vdwtype          = mdatoms->typeA;
 111
 112     /* Setup water-specific parameters */
 113     inr              = nlist->iinr[0];
 114     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 115     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 116     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 117     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 118
 119     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 120     rcutoff_scalar   = fr->rcoulomb;
 121     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 122     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 123
 124     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 125     rvdw             = _mm_set1_pd(fr->rvdw);
 126
 127     /* Avoid stupid compiler warnings */
 128     jnrA = jnrB = 0;
 129     j_coord_offsetA = 0;
 130     j_coord_offsetB = 0;
 131
 132     outeriter        = 0;
 133     inneriter        = 0;
 134
 135     /* Start outer loop over neighborlists */
 136     for(iidx=0; iidx<nri; iidx++)
 137     {
 138         /* Load shift vector for this list */
 139         i_shift_offset   = DIM*shiftidx[iidx];
 140
 141         /* Load limits for loop over neighbors */
 142         j_index_start    = jindex[iidx];
 143         j_index_end      = jindex[iidx+1];
 144
 145         /* Get outer coordinate index */
 146         inr              = iinr[iidx];
 147         i_coord_offset   = DIM*inr;
 148
 149         /* Load i particle coords and add shift vector */
 150         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 151                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 152
 153         fix0             = _mm_setzero_pd();
 154         fiy0             = _mm_setzero_pd();
 155         fiz0             = _mm_setzero_pd();
 156         fix1             = _mm_setzero_pd();
 157         fiy1             = _mm_setzero_pd();
 158         fiz1             = _mm_setzero_pd();
 159         fix2             = _mm_setzero_pd();
 160         fiy2             = _mm_setzero_pd();
 161         fiz2             = _mm_setzero_pd();
 162         fix3             = _mm_setzero_pd();
 163         fiy3             = _mm_setzero_pd();
 164         fiz3             = _mm_setzero_pd();
 165
 166         /* Reset potential sums */
 167         velecsum         = _mm_setzero_pd();
 168         vvdwsum          = _mm_setzero_pd();
 169
 170         /* Start inner kernel loop */
 171         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 172         {
 173
 174             /* Get j neighbor index, and coordinate index */
 175             jnrA             = jjnr[jidx];
 176             jnrB             = jjnr[jidx+1];
 177             j_coord_offsetA  = DIM*jnrA;
 178             j_coord_offsetB  = DIM*jnrB;
 179
 180             /* load j atom coordinates */
 181             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 182                                               &jx0,&jy0,&jz0);
 183
 184             /* Calculate displacement vector */
 185             dx00             = _mm_sub_pd(ix0,jx0);
 186             dy00             = _mm_sub_pd(iy0,jy0);
 187             dz00             = _mm_sub_pd(iz0,jz0);
 188             dx10             = _mm_sub_pd(ix1,jx0);
 189             dy10             = _mm_sub_pd(iy1,jy0);
 190             dz10             = _mm_sub_pd(iz1,jz0);
 191             dx20             = _mm_sub_pd(ix2,jx0);
 192             dy20             = _mm_sub_pd(iy2,jy0);
 193             dz20             = _mm_sub_pd(iz2,jz0);
 194             dx30             = _mm_sub_pd(ix3,jx0);
 195             dy30             = _mm_sub_pd(iy3,jy0);
 196             dz30             = _mm_sub_pd(iz3,jz0);
 197
 198             /* Calculate squared distance and things based on it */
 199             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 200             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 201             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 202             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 203
 204             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 205             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 206             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 207
 208             rinvsq00         = gmx_mm_inv_pd(rsq00);
 209             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 210             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 211             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 212
 213             /* Load parameters for j particles */
 214             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 215             vdwjidx0A        = 2*vdwtype[jnrA+0];
 216             vdwjidx0B        = 2*vdwtype[jnrB+0];
 217
 218             fjx0             = _mm_setzero_pd();
 219             fjy0             = _mm_setzero_pd();
 220             fjz0             = _mm_setzero_pd();
 221
 222             /**************************
 223              * CALCULATE INTERACTIONS *
 224              **************************/
 225
 226             if (gmx_mm_any_lt(rsq00,rcutoff2))
 227             {
 228
 229             /* Compute parameters for interactions between i and j atoms */
 230             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 231                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 232
 233             /* LENNARD-JONES DISPERSION/REPULSION */
 234
 235             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 236             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 237             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 238             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 239                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 240             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 241
 242             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 243
 244             /* Update potential sum for this i atom from the interaction with this j atom. */
 245             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 246             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 247
 248             fscal            = fvdw;
 249
 250             fscal            = _mm_and_pd(fscal,cutoff_mask);
 251
 252             /* Update vectorial force */
 253             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 254             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 255             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 256
 257             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 258             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 259             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 260
 261             }
 262
 263             /**************************
 264              * CALCULATE INTERACTIONS *
 265              **************************/
 266
 267             if (gmx_mm_any_lt(rsq10,rcutoff2))
 268             {
 269
 270             /* Compute parameters for interactions between i and j atoms */
 271             qq10             = _mm_mul_pd(iq1,jq0);
 272
 273             /* REACTION-FIELD ELECTROSTATICS */
 274             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 275             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 276
 277             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 278
 279             /* Update potential sum for this i atom from the interaction with this j atom. */
 280             velec            = _mm_and_pd(velec,cutoff_mask);
 281             velecsum         = _mm_add_pd(velecsum,velec);
 282
 283             fscal            = felec;
 284
 285             fscal            = _mm_and_pd(fscal,cutoff_mask);
 286
 287             /* Update vectorial force */
 288             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 289             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 290             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 291
 292             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 293             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 294             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 295
 296             }
 297
 298             /**************************
 299              * CALCULATE INTERACTIONS *
 300              **************************/
 301
 302             if (gmx_mm_any_lt(rsq20,rcutoff2))
 303             {
 304
 305             /* Compute parameters for interactions between i and j atoms */
 306             qq20             = _mm_mul_pd(iq2,jq0);
 307
 308             /* REACTION-FIELD ELECTROSTATICS */
 309             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 310             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 311
 312             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 313
 314             /* Update potential sum for this i atom from the interaction with this j atom. */
 315             velec            = _mm_and_pd(velec,cutoff_mask);
 316             velecsum         = _mm_add_pd(velecsum,velec);
 317
 318             fscal            = felec;
 319
 320             fscal            = _mm_and_pd(fscal,cutoff_mask);
 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             }
 332
 333             /**************************
 334              * CALCULATE INTERACTIONS *
 335              **************************/
 336
 337             if (gmx_mm_any_lt(rsq30,rcutoff2))
 338             {
 339
 340             /* Compute parameters for interactions between i and j atoms */
 341             qq30             = _mm_mul_pd(iq3,jq0);
 342
 343             /* REACTION-FIELD ELECTROSTATICS */
 344             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 345             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 346
 347             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 348
 349             /* Update potential sum for this i atom from the interaction with this j atom. */
 350             velec            = _mm_and_pd(velec,cutoff_mask);
 351             velecsum         = _mm_add_pd(velecsum,velec);
 352
 353             fscal            = felec;
 354
 355             fscal            = _mm_and_pd(fscal,cutoff_mask);
 356
 357             /* Update vectorial force */
 358             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 359             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 360             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 361
 362             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 363             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 364             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 365
 366             }
 367
 368             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 369
 370             /* Inner loop uses 164 flops */
 371         }
 372
 373         if(jidx<j_index_end)
 374         {
 375
 376             jnrA             = jjnr[jidx];
 377             j_coord_offsetA  = DIM*jnrA;
 378
 379             /* load j atom coordinates */
 380             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 381                                               &jx0,&jy0,&jz0);
 382
 383             /* Calculate displacement vector */
 384             dx00             = _mm_sub_pd(ix0,jx0);
 385             dy00             = _mm_sub_pd(iy0,jy0);
 386             dz00             = _mm_sub_pd(iz0,jz0);
 387             dx10             = _mm_sub_pd(ix1,jx0);
 388             dy10             = _mm_sub_pd(iy1,jy0);
 389             dz10             = _mm_sub_pd(iz1,jz0);
 390             dx20             = _mm_sub_pd(ix2,jx0);
 391             dy20             = _mm_sub_pd(iy2,jy0);
 392             dz20             = _mm_sub_pd(iz2,jz0);
 393             dx30             = _mm_sub_pd(ix3,jx0);
 394             dy30             = _mm_sub_pd(iy3,jy0);
 395             dz30             = _mm_sub_pd(iz3,jz0);
 396
 397             /* Calculate squared distance and things based on it */
 398             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 399             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 400             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 401             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 402
 403             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 404             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 405             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 406
 407             rinvsq00         = gmx_mm_inv_pd(rsq00);
 408             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 409             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 410             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 411
 412             /* Load parameters for j particles */
 413             jq0              = _mm_load_sd(charge+jnrA+0);
 414             vdwjidx0A        = 2*vdwtype[jnrA+0];
 415
 416             fjx0             = _mm_setzero_pd();
 417             fjy0             = _mm_setzero_pd();
 418             fjz0             = _mm_setzero_pd();
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             if (gmx_mm_any_lt(rsq00,rcutoff2))
 425             {
 426
 427             /* Compute parameters for interactions between i and j atoms */
 428             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 429
 430             /* LENNARD-JONES DISPERSION/REPULSION */
 431
 432             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 433             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 434             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 435             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 436                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 437             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 438
 439             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 440
 441             /* Update potential sum for this i atom from the interaction with this j atom. */
 442             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 443             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 444             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 445
 446             fscal            = fvdw;
 447
 448             fscal            = _mm_and_pd(fscal,cutoff_mask);
 449
 450             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 451
 452             /* Update vectorial force */
 453             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 454             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 455             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 456
 457             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 458             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 459             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 460
 461             }
 462
 463             /**************************
 464              * CALCULATE INTERACTIONS *
 465              **************************/
 466
 467             if (gmx_mm_any_lt(rsq10,rcutoff2))
 468             {
 469
 470             /* Compute parameters for interactions between i and j atoms */
 471             qq10             = _mm_mul_pd(iq1,jq0);
 472
 473             /* REACTION-FIELD ELECTROSTATICS */
 474             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 475             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 476
 477             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 478
 479             /* Update potential sum for this i atom from the interaction with this j atom. */
 480             velec            = _mm_and_pd(velec,cutoff_mask);
 481             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 482             velecsum         = _mm_add_pd(velecsum,velec);
 483
 484             fscal            = felec;
 485
 486             fscal            = _mm_and_pd(fscal,cutoff_mask);
 487
 488             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 489
 490             /* Update vectorial force */
 491             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 492             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 493             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 494
 495             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 496             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 497             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 498
 499             }
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             if (gmx_mm_any_lt(rsq20,rcutoff2))
 506             {
 507
 508             /* Compute parameters for interactions between i and j atoms */
 509             qq20             = _mm_mul_pd(iq2,jq0);
 510
 511             /* REACTION-FIELD ELECTROSTATICS */
 512             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 513             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 514
 515             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 516
 517             /* Update potential sum for this i atom from the interaction with this j atom. */
 518             velec            = _mm_and_pd(velec,cutoff_mask);
 519             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 520             velecsum         = _mm_add_pd(velecsum,velec);
 521
 522             fscal            = felec;
 523
 524             fscal            = _mm_and_pd(fscal,cutoff_mask);
 525
 526             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 527
 528             /* Update vectorial force */
 529             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 530             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 531             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 532
 533             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 534             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 535             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 536
 537             }
 538
 539             /**************************
 540              * CALCULATE INTERACTIONS *
 541              **************************/
 542
 543             if (gmx_mm_any_lt(rsq30,rcutoff2))
 544             {
 545
 546             /* Compute parameters for interactions between i and j atoms */
 547             qq30             = _mm_mul_pd(iq3,jq0);
 548
 549             /* REACTION-FIELD ELECTROSTATICS */
 550             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 551             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 552
 553             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 554
 555             /* Update potential sum for this i atom from the interaction with this j atom. */
 556             velec            = _mm_and_pd(velec,cutoff_mask);
 557             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 558             velecsum         = _mm_add_pd(velecsum,velec);
 559
 560             fscal            = felec;
 561
 562             fscal            = _mm_and_pd(fscal,cutoff_mask);
 563
 564             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 565
 566             /* Update vectorial force */
 567             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 568             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 569             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 570
 571             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 572             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 573             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 574
 575             }
 576
 577             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 578
 579             /* Inner loop uses 164 flops */
 580         }
 581
 582         /* End of innermost loop */
 583
 584         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 585                                               f+i_coord_offset,fshift+i_shift_offset);
 586
 587         ggid                        = gid[iidx];
 588         /* Update potential energies */
 589         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 590         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 591
 592         /* Increment number of inner iterations */
 593         inneriter                  += j_index_end - j_index_start;
 594
 595         /* Outer loop uses 26 flops */
 596     }
 597
 598     /* Increment number of outer iterations */
 599     outeriter        += nri;
 600
 601     /* Update outer/inner flops */
 602
 603     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*164);
 604 }
 605 /*
 606  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_128_fma_double
 607  * Electrostatics interaction: ReactionField
 608  * VdW interaction:            LennardJones
 609  * Geometry:                   Water4-Particle
 610  * Calculate force/pot:        Force
 611  */
 612 void
 613 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_128_fma_double
 614                     (t_nblist * gmx_restrict                nlist,
 615                      rvec * gmx_restrict                    xx,
 616                      rvec * gmx_restrict                    ff,
 617                      t_forcerec * gmx_restrict              fr,
 618                      t_mdatoms * gmx_restrict               mdatoms,
 619                      nb_kernel_data_t * gmx_restrict        kernel_data,
 620                      t_nrnb * gmx_restrict                  nrnb)
 621 {
 622     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 623      * just 0 for non-waters.
 624      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 625      * jnr indices corresponding to data put in the four positions in the SIMD register.
 626      */
 627     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 628     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 629     int              jnrA,jnrB;
 630     int              j_coord_offsetA,j_coord_offsetB;
 631     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 632     real             rcutoff_scalar;
 633     real             *shiftvec,*fshift,*x,*f;
 634     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 635     int              vdwioffset0;
 636     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 637     int              vdwioffset1;
 638     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 639     int              vdwioffset2;
 640     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 641     int              vdwioffset3;
 642     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 643     int              vdwjidx0A,vdwjidx0B;
 644     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 645     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 646     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 647     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 648     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 649     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 650     real             *charge;
 651     int              nvdwtype;
 652     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 653     int              *vdwtype;
 654     real             *vdwparam;
 655     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 656     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 657     __m128d          dummy_mask,cutoff_mask;
 658     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 659     __m128d          one     = _mm_set1_pd(1.0);
 660     __m128d          two     = _mm_set1_pd(2.0);
 661     x                = xx[0];
 662     f                = ff[0];
 663
 664     nri              = nlist->nri;
 665     iinr             = nlist->iinr;
 666     jindex           = nlist->jindex;
 667     jjnr             = nlist->jjnr;
 668     shiftidx         = nlist->shift;
 669     gid              = nlist->gid;
 670     shiftvec         = fr->shift_vec[0];
 671     fshift           = fr->fshift[0];
 672     facel            = _mm_set1_pd(fr->epsfac);
 673     charge           = mdatoms->chargeA;
 674     krf              = _mm_set1_pd(fr->ic->k_rf);
 675     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 676     crf              = _mm_set1_pd(fr->ic->c_rf);
 677     nvdwtype         = fr->ntype;
 678     vdwparam         = fr->nbfp;
 679     vdwtype          = mdatoms->typeA;
 680
 681     /* Setup water-specific parameters */
 682     inr              = nlist->iinr[0];
 683     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 684     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 685     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 686     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 687
 688     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 689     rcutoff_scalar   = fr->rcoulomb;
 690     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 691     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 692
 693     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 694     rvdw             = _mm_set1_pd(fr->rvdw);
 695
 696     /* Avoid stupid compiler warnings */
 697     jnrA = jnrB = 0;
 698     j_coord_offsetA = 0;
 699     j_coord_offsetB = 0;
 700
 701     outeriter        = 0;
 702     inneriter        = 0;
 703
 704     /* Start outer loop over neighborlists */
 705     for(iidx=0; iidx<nri; iidx++)
 706     {
 707         /* Load shift vector for this list */
 708         i_shift_offset   = DIM*shiftidx[iidx];
 709
 710         /* Load limits for loop over neighbors */
 711         j_index_start    = jindex[iidx];
 712         j_index_end      = jindex[iidx+1];
 713
 714         /* Get outer coordinate index */
 715         inr              = iinr[iidx];
 716         i_coord_offset   = DIM*inr;
 717
 718         /* Load i particle coords and add shift vector */
 719         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 720                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 721
 722         fix0             = _mm_setzero_pd();
 723         fiy0             = _mm_setzero_pd();
 724         fiz0             = _mm_setzero_pd();
 725         fix1             = _mm_setzero_pd();
 726         fiy1             = _mm_setzero_pd();
 727         fiz1             = _mm_setzero_pd();
 728         fix2             = _mm_setzero_pd();
 729         fiy2             = _mm_setzero_pd();
 730         fiz2             = _mm_setzero_pd();
 731         fix3             = _mm_setzero_pd();
 732         fiy3             = _mm_setzero_pd();
 733         fiz3             = _mm_setzero_pd();
 734
 735         /* Start inner kernel loop */
 736         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 737         {
 738
 739             /* Get j neighbor index, and coordinate index */
 740             jnrA             = jjnr[jidx];
 741             jnrB             = jjnr[jidx+1];
 742             j_coord_offsetA  = DIM*jnrA;
 743             j_coord_offsetB  = DIM*jnrB;
 744
 745             /* load j atom coordinates */
 746             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 747                                               &jx0,&jy0,&jz0);
 748
 749             /* Calculate displacement vector */
 750             dx00             = _mm_sub_pd(ix0,jx0);
 751             dy00             = _mm_sub_pd(iy0,jy0);
 752             dz00             = _mm_sub_pd(iz0,jz0);
 753             dx10             = _mm_sub_pd(ix1,jx0);
 754             dy10             = _mm_sub_pd(iy1,jy0);
 755             dz10             = _mm_sub_pd(iz1,jz0);
 756             dx20             = _mm_sub_pd(ix2,jx0);
 757             dy20             = _mm_sub_pd(iy2,jy0);
 758             dz20             = _mm_sub_pd(iz2,jz0);
 759             dx30             = _mm_sub_pd(ix3,jx0);
 760             dy30             = _mm_sub_pd(iy3,jy0);
 761             dz30             = _mm_sub_pd(iz3,jz0);
 762
 763             /* Calculate squared distance and things based on it */
 764             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 765             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 766             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 767             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 768
 769             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 770             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 771             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 772
 773             rinvsq00         = gmx_mm_inv_pd(rsq00);
 774             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 775             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 776             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 777
 778             /* Load parameters for j particles */
 779             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 780             vdwjidx0A        = 2*vdwtype[jnrA+0];
 781             vdwjidx0B        = 2*vdwtype[jnrB+0];
 782
 783             fjx0             = _mm_setzero_pd();
 784             fjy0             = _mm_setzero_pd();
 785             fjz0             = _mm_setzero_pd();
 786
 787             /**************************
 788              * CALCULATE INTERACTIONS *
 789              **************************/
 790
 791             if (gmx_mm_any_lt(rsq00,rcutoff2))
 792             {
 793
 794             /* Compute parameters for interactions between i and j atoms */
 795             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 796                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 797
 798             /* LENNARD-JONES DISPERSION/REPULSION */
 799
 800             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 801             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 802
 803             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 804
 805             fscal            = fvdw;
 806
 807             fscal            = _mm_and_pd(fscal,cutoff_mask);
 808
 809             /* Update vectorial force */
 810             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 811             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 812             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 813
 814             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 815             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 816             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 817
 818             }
 819
 820             /**************************
 821              * CALCULATE INTERACTIONS *
 822              **************************/
 823
 824             if (gmx_mm_any_lt(rsq10,rcutoff2))
 825             {
 826
 827             /* Compute parameters for interactions between i and j atoms */
 828             qq10             = _mm_mul_pd(iq1,jq0);
 829
 830             /* REACTION-FIELD ELECTROSTATICS */
 831             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 832
 833             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 834
 835             fscal            = felec;
 836
 837             fscal            = _mm_and_pd(fscal,cutoff_mask);
 838
 839             /* Update vectorial force */
 840             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 841             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 842             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 843
 844             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 845             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 846             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 847
 848             }
 849
 850             /**************************
 851              * CALCULATE INTERACTIONS *
 852              **************************/
 853
 854             if (gmx_mm_any_lt(rsq20,rcutoff2))
 855             {
 856
 857             /* Compute parameters for interactions between i and j atoms */
 858             qq20             = _mm_mul_pd(iq2,jq0);
 859
 860             /* REACTION-FIELD ELECTROSTATICS */
 861             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 862
 863             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 864
 865             fscal            = felec;
 866
 867             fscal            = _mm_and_pd(fscal,cutoff_mask);
 868
 869             /* Update vectorial force */
 870             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 871             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 872             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 873
 874             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 875             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 876             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 877
 878             }
 879
 880             /**************************
 881              * CALCULATE INTERACTIONS *
 882              **************************/
 883
 884             if (gmx_mm_any_lt(rsq30,rcutoff2))
 885             {
 886
 887             /* Compute parameters for interactions between i and j atoms */
 888             qq30             = _mm_mul_pd(iq3,jq0);
 889
 890             /* REACTION-FIELD ELECTROSTATICS */
 891             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 892
 893             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 894
 895             fscal            = felec;
 896
 897             fscal            = _mm_and_pd(fscal,cutoff_mask);
 898
 899             /* Update vectorial force */
 900             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 901             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 902             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 903
 904             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 905             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 906             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 907
 908             }
 909
 910             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 911
 912             /* Inner loop uses 135 flops */
 913         }
 914
 915         if(jidx<j_index_end)
 916         {
 917
 918             jnrA             = jjnr[jidx];
 919             j_coord_offsetA  = DIM*jnrA;
 920
 921             /* load j atom coordinates */
 922             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 923                                               &jx0,&jy0,&jz0);
 924
 925             /* Calculate displacement vector */
 926             dx00             = _mm_sub_pd(ix0,jx0);
 927             dy00             = _mm_sub_pd(iy0,jy0);
 928             dz00             = _mm_sub_pd(iz0,jz0);
 929             dx10             = _mm_sub_pd(ix1,jx0);
 930             dy10             = _mm_sub_pd(iy1,jy0);
 931             dz10             = _mm_sub_pd(iz1,jz0);
 932             dx20             = _mm_sub_pd(ix2,jx0);
 933             dy20             = _mm_sub_pd(iy2,jy0);
 934             dz20             = _mm_sub_pd(iz2,jz0);
 935             dx30             = _mm_sub_pd(ix3,jx0);
 936             dy30             = _mm_sub_pd(iy3,jy0);
 937             dz30             = _mm_sub_pd(iz3,jz0);
 938
 939             /* Calculate squared distance and things based on it */
 940             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 941             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 942             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 943             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 944
 945             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 946             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 947             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 948
 949             rinvsq00         = gmx_mm_inv_pd(rsq00);
 950             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 951             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 952             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 953
 954             /* Load parameters for j particles */
 955             jq0              = _mm_load_sd(charge+jnrA+0);
 956             vdwjidx0A        = 2*vdwtype[jnrA+0];
 957
 958             fjx0             = _mm_setzero_pd();
 959             fjy0             = _mm_setzero_pd();
 960             fjz0             = _mm_setzero_pd();
 961
 962             /**************************
 963              * CALCULATE INTERACTIONS *
 964              **************************/
 965
 966             if (gmx_mm_any_lt(rsq00,rcutoff2))
 967             {
 968
 969             /* Compute parameters for interactions between i and j atoms */
 970             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 971
 972             /* LENNARD-JONES DISPERSION/REPULSION */
 973
 974             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 975             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 976
 977             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 978
 979             fscal            = fvdw;
 980
 981             fscal            = _mm_and_pd(fscal,cutoff_mask);
 982
 983             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 984
 985             /* Update vectorial force */
 986             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 987             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 988             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 989
 990             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 991             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 992             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 993
 994             }
 995
 996             /**************************
 997              * CALCULATE INTERACTIONS *
 998              **************************/
 999
1000             if (gmx_mm_any_lt(rsq10,rcutoff2))
1001             {
1002
1003             /* Compute parameters for interactions between i and j atoms */
1004             qq10             = _mm_mul_pd(iq1,jq0);
1005
1006             /* REACTION-FIELD ELECTROSTATICS */
1007             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1008
1009             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1010
1011             fscal            = felec;
1012
1013             fscal            = _mm_and_pd(fscal,cutoff_mask);
1014
1015             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1016
1017             /* Update vectorial force */
1018             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1019             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1020             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1021
1022             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1023             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1024             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1025
1026             }
1027
1028             /**************************
1029              * CALCULATE INTERACTIONS *
1030              **************************/
1031
1032             if (gmx_mm_any_lt(rsq20,rcutoff2))
1033             {
1034
1035             /* Compute parameters for interactions between i and j atoms */
1036             qq20             = _mm_mul_pd(iq2,jq0);
1037
1038             /* REACTION-FIELD ELECTROSTATICS */
1039             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1040
1041             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1042
1043             fscal            = felec;
1044
1045             fscal            = _mm_and_pd(fscal,cutoff_mask);
1046
1047             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1048
1049             /* Update vectorial force */
1050             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1051             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1052             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1053
1054             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1055             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1056             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1057
1058             }
1059
1060             /**************************
1061              * CALCULATE INTERACTIONS *
1062              **************************/
1063
1064             if (gmx_mm_any_lt(rsq30,rcutoff2))
1065             {
1066
1067             /* Compute parameters for interactions between i and j atoms */
1068             qq30             = _mm_mul_pd(iq3,jq0);
1069
1070             /* REACTION-FIELD ELECTROSTATICS */
1071             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
1072
1073             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1074
1075             fscal            = felec;
1076
1077             fscal            = _mm_and_pd(fscal,cutoff_mask);
1078
1079             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1080
1081             /* Update vectorial force */
1082             fix3             = _mm_macc_pd(dx30,fscal,fix3);
1083             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
1084             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
1085
1086             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
1087             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
1088             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
1089
1090             }
1091
1092             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1093
1094             /* Inner loop uses 135 flops */
1095         }
1096
1097         /* End of innermost loop */
1098
1099         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1100                                               f+i_coord_offset,fshift+i_shift_offset);
1101
1102         /* Increment number of inner iterations */
1103         inneriter                  += j_index_end - j_index_start;
1104
1105         /* Outer loop uses 24 flops */
1106     }
1107
1108     /* Increment number of outer iterations */
1109     outeriter        += nri;
1110
1111     /* Update outer/inner flops */
1112
1113     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*135);
1114 }