src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_avx_128_fma_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  48 #include "kernelutil_x86_avx_128_fma_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_128_fma_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_128_fma_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwioffset3;
  87     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  92     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  93     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  94     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  95     real             *charge;
  96     int              nvdwtype;
  97     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  98     int              *vdwtype;
  99     real             *vdwparam;
 100     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 101     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 102     __m128d          dummy_mask,cutoff_mask;
 103     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 104     __m128d          one     = _mm_set1_pd(1.0);
 105     __m128d          two     = _mm_set1_pd(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = _mm_set1_pd(fr->epsfac);
 118     charge           = mdatoms->chargeA;
 119     krf              = _mm_set1_pd(fr->ic->k_rf);
 120     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 121     crf              = _mm_set1_pd(fr->ic->c_rf);
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 129     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 130     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 131     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 132
 133     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 134     rcutoff_scalar   = fr->rcoulomb;
 135     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 136     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 137
 138     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 139     rvdw             = _mm_set1_pd(fr->rvdw);
 140
 141     /* Avoid stupid compiler warnings */
 142     jnrA = jnrB = 0;
 143     j_coord_offsetA = 0;
 144     j_coord_offsetB = 0;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154
 155         /* Load limits for loop over neighbors */
 156         j_index_start    = jindex[iidx];
 157         j_index_end      = jindex[iidx+1];
 158
 159         /* Get outer coordinate index */
 160         inr              = iinr[iidx];
 161         i_coord_offset   = DIM*inr;
 162
 163         /* Load i particle coords and add shift vector */
 164         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 165                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 166
 167         fix0             = _mm_setzero_pd();
 168         fiy0             = _mm_setzero_pd();
 169         fiz0             = _mm_setzero_pd();
 170         fix1             = _mm_setzero_pd();
 171         fiy1             = _mm_setzero_pd();
 172         fiz1             = _mm_setzero_pd();
 173         fix2             = _mm_setzero_pd();
 174         fiy2             = _mm_setzero_pd();
 175         fiz2             = _mm_setzero_pd();
 176         fix3             = _mm_setzero_pd();
 177         fiy3             = _mm_setzero_pd();
 178         fiz3             = _mm_setzero_pd();
 179
 180         /* Reset potential sums */
 181         velecsum         = _mm_setzero_pd();
 182         vvdwsum          = _mm_setzero_pd();
 183
 184         /* Start inner kernel loop */
 185         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 186         {
 187
 188             /* Get j neighbor index, and coordinate index */
 189             jnrA             = jjnr[jidx];
 190             jnrB             = jjnr[jidx+1];
 191             j_coord_offsetA  = DIM*jnrA;
 192             j_coord_offsetB  = DIM*jnrB;
 193
 194             /* load j atom coordinates */
 195             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 196                                               &jx0,&jy0,&jz0);
 197
 198             /* Calculate displacement vector */
 199             dx00             = _mm_sub_pd(ix0,jx0);
 200             dy00             = _mm_sub_pd(iy0,jy0);
 201             dz00             = _mm_sub_pd(iz0,jz0);
 202             dx10             = _mm_sub_pd(ix1,jx0);
 203             dy10             = _mm_sub_pd(iy1,jy0);
 204             dz10             = _mm_sub_pd(iz1,jz0);
 205             dx20             = _mm_sub_pd(ix2,jx0);
 206             dy20             = _mm_sub_pd(iy2,jy0);
 207             dz20             = _mm_sub_pd(iz2,jz0);
 208             dx30             = _mm_sub_pd(ix3,jx0);
 209             dy30             = _mm_sub_pd(iy3,jy0);
 210             dz30             = _mm_sub_pd(iz3,jz0);
 211
 212             /* Calculate squared distance and things based on it */
 213             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 214             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 215             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 216             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 217
 218             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 219             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 220             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 221
 222             rinvsq00         = gmx_mm_inv_pd(rsq00);
 223             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 224             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 225             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 226
 227             /* Load parameters for j particles */
 228             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 229             vdwjidx0A        = 2*vdwtype[jnrA+0];
 230             vdwjidx0B        = 2*vdwtype[jnrB+0];
 231
 232             fjx0             = _mm_setzero_pd();
 233             fjy0             = _mm_setzero_pd();
 234             fjz0             = _mm_setzero_pd();
 235
 236             /**************************
 237              * CALCULATE INTERACTIONS *
 238              **************************/
 239
 240             if (gmx_mm_any_lt(rsq00,rcutoff2))
 241             {
 242
 243             /* Compute parameters for interactions between i and j atoms */
 244             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 245                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 246
 247             /* LENNARD-JONES DISPERSION/REPULSION */
 248
 249             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 250             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 251             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 252             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 253                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 254             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 255
 256             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 257
 258             /* Update potential sum for this i atom from the interaction with this j atom. */
 259             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 260             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 261
 262             fscal            = fvdw;
 263
 264             fscal            = _mm_and_pd(fscal,cutoff_mask);
 265
 266             /* Update vectorial force */
 267             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 268             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 269             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 270
 271             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 272             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 273             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 274
 275             }
 276
 277             /**************************
 278              * CALCULATE INTERACTIONS *
 279              **************************/
 280
 281             if (gmx_mm_any_lt(rsq10,rcutoff2))
 282             {
 283
 284             /* Compute parameters for interactions between i and j atoms */
 285             qq10             = _mm_mul_pd(iq1,jq0);
 286
 287             /* REACTION-FIELD ELECTROSTATICS */
 288             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 289             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 290
 291             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 292
 293             /* Update potential sum for this i atom from the interaction with this j atom. */
 294             velec            = _mm_and_pd(velec,cutoff_mask);
 295             velecsum         = _mm_add_pd(velecsum,velec);
 296
 297             fscal            = felec;
 298
 299             fscal            = _mm_and_pd(fscal,cutoff_mask);
 300
 301             /* Update vectorial force */
 302             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 303             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 304             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 305
 306             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 307             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 308             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 309
 310             }
 311
 312             /**************************
 313              * CALCULATE INTERACTIONS *
 314              **************************/
 315
 316             if (gmx_mm_any_lt(rsq20,rcutoff2))
 317             {
 318
 319             /* Compute parameters for interactions between i and j atoms */
 320             qq20             = _mm_mul_pd(iq2,jq0);
 321
 322             /* REACTION-FIELD ELECTROSTATICS */
 323             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 324             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 325
 326             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 327
 328             /* Update potential sum for this i atom from the interaction with this j atom. */
 329             velec            = _mm_and_pd(velec,cutoff_mask);
 330             velecsum         = _mm_add_pd(velecsum,velec);
 331
 332             fscal            = felec;
 333
 334             fscal            = _mm_and_pd(fscal,cutoff_mask);
 335
 336             /* Update vectorial force */
 337             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 338             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 339             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 340
 341             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 342             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 343             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 344
 345             }
 346
 347             /**************************
 348              * CALCULATE INTERACTIONS *
 349              **************************/
 350
 351             if (gmx_mm_any_lt(rsq30,rcutoff2))
 352             {
 353
 354             /* Compute parameters for interactions between i and j atoms */
 355             qq30             = _mm_mul_pd(iq3,jq0);
 356
 357             /* REACTION-FIELD ELECTROSTATICS */
 358             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 359             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 360
 361             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 362
 363             /* Update potential sum for this i atom from the interaction with this j atom. */
 364             velec            = _mm_and_pd(velec,cutoff_mask);
 365             velecsum         = _mm_add_pd(velecsum,velec);
 366
 367             fscal            = felec;
 368
 369             fscal            = _mm_and_pd(fscal,cutoff_mask);
 370
 371             /* Update vectorial force */
 372             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 373             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 374             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 375
 376             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 377             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 378             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 379
 380             }
 381
 382             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 383
 384             /* Inner loop uses 164 flops */
 385         }
 386
 387         if(jidx<j_index_end)
 388         {
 389
 390             jnrA             = jjnr[jidx];
 391             j_coord_offsetA  = DIM*jnrA;
 392
 393             /* load j atom coordinates */
 394             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 395                                               &jx0,&jy0,&jz0);
 396
 397             /* Calculate displacement vector */
 398             dx00             = _mm_sub_pd(ix0,jx0);
 399             dy00             = _mm_sub_pd(iy0,jy0);
 400             dz00             = _mm_sub_pd(iz0,jz0);
 401             dx10             = _mm_sub_pd(ix1,jx0);
 402             dy10             = _mm_sub_pd(iy1,jy0);
 403             dz10             = _mm_sub_pd(iz1,jz0);
 404             dx20             = _mm_sub_pd(ix2,jx0);
 405             dy20             = _mm_sub_pd(iy2,jy0);
 406             dz20             = _mm_sub_pd(iz2,jz0);
 407             dx30             = _mm_sub_pd(ix3,jx0);
 408             dy30             = _mm_sub_pd(iy3,jy0);
 409             dz30             = _mm_sub_pd(iz3,jz0);
 410
 411             /* Calculate squared distance and things based on it */
 412             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 413             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 414             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 415             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 416
 417             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 418             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 419             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 420
 421             rinvsq00         = gmx_mm_inv_pd(rsq00);
 422             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 423             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 424             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 425
 426             /* Load parameters for j particles */
 427             jq0              = _mm_load_sd(charge+jnrA+0);
 428             vdwjidx0A        = 2*vdwtype[jnrA+0];
 429
 430             fjx0             = _mm_setzero_pd();
 431             fjy0             = _mm_setzero_pd();
 432             fjz0             = _mm_setzero_pd();
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             if (gmx_mm_any_lt(rsq00,rcutoff2))
 439             {
 440
 441             /* Compute parameters for interactions between i and j atoms */
 442             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 443
 444             /* LENNARD-JONES DISPERSION/REPULSION */
 445
 446             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 447             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 448             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 449             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 450                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 451             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 452
 453             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 454
 455             /* Update potential sum for this i atom from the interaction with this j atom. */
 456             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 457             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 458             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 459
 460             fscal            = fvdw;
 461
 462             fscal            = _mm_and_pd(fscal,cutoff_mask);
 463
 464             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 465
 466             /* Update vectorial force */
 467             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 468             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 469             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 470
 471             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 472             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 473             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 474
 475             }
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             if (gmx_mm_any_lt(rsq10,rcutoff2))
 482             {
 483
 484             /* Compute parameters for interactions between i and j atoms */
 485             qq10             = _mm_mul_pd(iq1,jq0);
 486
 487             /* REACTION-FIELD ELECTROSTATICS */
 488             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 489             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 490
 491             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 492
 493             /* Update potential sum for this i atom from the interaction with this j atom. */
 494             velec            = _mm_and_pd(velec,cutoff_mask);
 495             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 496             velecsum         = _mm_add_pd(velecsum,velec);
 497
 498             fscal            = felec;
 499
 500             fscal            = _mm_and_pd(fscal,cutoff_mask);
 501
 502             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 503
 504             /* Update vectorial force */
 505             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 506             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 507             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 508
 509             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 510             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 511             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 512
 513             }
 514
 515             /**************************
 516              * CALCULATE INTERACTIONS *
 517              **************************/
 518
 519             if (gmx_mm_any_lt(rsq20,rcutoff2))
 520             {
 521
 522             /* Compute parameters for interactions between i and j atoms */
 523             qq20             = _mm_mul_pd(iq2,jq0);
 524
 525             /* REACTION-FIELD ELECTROSTATICS */
 526             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 527             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 528
 529             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 530
 531             /* Update potential sum for this i atom from the interaction with this j atom. */
 532             velec            = _mm_and_pd(velec,cutoff_mask);
 533             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 534             velecsum         = _mm_add_pd(velecsum,velec);
 535
 536             fscal            = felec;
 537
 538             fscal            = _mm_and_pd(fscal,cutoff_mask);
 539
 540             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 541
 542             /* Update vectorial force */
 543             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 544             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 545             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 546
 547             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 548             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 549             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 550
 551             }
 552
 553             /**************************
 554              * CALCULATE INTERACTIONS *
 555              **************************/
 556
 557             if (gmx_mm_any_lt(rsq30,rcutoff2))
 558             {
 559
 560             /* Compute parameters for interactions between i and j atoms */
 561             qq30             = _mm_mul_pd(iq3,jq0);
 562
 563             /* REACTION-FIELD ELECTROSTATICS */
 564             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 565             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 566
 567             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 568
 569             /* Update potential sum for this i atom from the interaction with this j atom. */
 570             velec            = _mm_and_pd(velec,cutoff_mask);
 571             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 572             velecsum         = _mm_add_pd(velecsum,velec);
 573
 574             fscal            = felec;
 575
 576             fscal            = _mm_and_pd(fscal,cutoff_mask);
 577
 578             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 579
 580             /* Update vectorial force */
 581             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 582             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 583             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 584
 585             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 586             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 587             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 588
 589             }
 590
 591             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 592
 593             /* Inner loop uses 164 flops */
 594         }
 595
 596         /* End of innermost loop */
 597
 598         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 599                                               f+i_coord_offset,fshift+i_shift_offset);
 600
 601         ggid                        = gid[iidx];
 602         /* Update potential energies */
 603         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 604         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 605
 606         /* Increment number of inner iterations */
 607         inneriter                  += j_index_end - j_index_start;
 608
 609         /* Outer loop uses 26 flops */
 610     }
 611
 612     /* Increment number of outer iterations */
 613     outeriter        += nri;
 614
 615     /* Update outer/inner flops */
 616
 617     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*164);
 618 }
 619 /*
 620  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_128_fma_double
 621  * Electrostatics interaction: ReactionField
 622  * VdW interaction:            LennardJones
 623  * Geometry:                   Water4-Particle
 624  * Calculate force/pot:        Force
 625  */
 626 void
 627 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_128_fma_double
 628                     (t_nblist                    * gmx_restrict       nlist,
 629                      rvec                        * gmx_restrict          xx,
 630                      rvec                        * gmx_restrict          ff,
 631                      t_forcerec                  * gmx_restrict          fr,
 632                      t_mdatoms                   * gmx_restrict     mdatoms,
 633                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 634                      t_nrnb                      * gmx_restrict        nrnb)
 635 {
 636     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 637      * just 0 for non-waters.
 638      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 639      * jnr indices corresponding to data put in the four positions in the SIMD register.
 640      */
 641     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 642     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 643     int              jnrA,jnrB;
 644     int              j_coord_offsetA,j_coord_offsetB;
 645     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 646     real             rcutoff_scalar;
 647     real             *shiftvec,*fshift,*x,*f;
 648     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 649     int              vdwioffset0;
 650     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 651     int              vdwioffset1;
 652     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 653     int              vdwioffset2;
 654     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 655     int              vdwioffset3;
 656     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 657     int              vdwjidx0A,vdwjidx0B;
 658     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 659     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 660     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 661     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 662     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 663     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 664     real             *charge;
 665     int              nvdwtype;
 666     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 667     int              *vdwtype;
 668     real             *vdwparam;
 669     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 670     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 671     __m128d          dummy_mask,cutoff_mask;
 672     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 673     __m128d          one     = _mm_set1_pd(1.0);
 674     __m128d          two     = _mm_set1_pd(2.0);
 675     x                = xx[0];
 676     f                = ff[0];
 677
 678     nri              = nlist->nri;
 679     iinr             = nlist->iinr;
 680     jindex           = nlist->jindex;
 681     jjnr             = nlist->jjnr;
 682     shiftidx         = nlist->shift;
 683     gid              = nlist->gid;
 684     shiftvec         = fr->shift_vec[0];
 685     fshift           = fr->fshift[0];
 686     facel            = _mm_set1_pd(fr->epsfac);
 687     charge           = mdatoms->chargeA;
 688     krf              = _mm_set1_pd(fr->ic->k_rf);
 689     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 690     crf              = _mm_set1_pd(fr->ic->c_rf);
 691     nvdwtype         = fr->ntype;
 692     vdwparam         = fr->nbfp;
 693     vdwtype          = mdatoms->typeA;
 694
 695     /* Setup water-specific parameters */
 696     inr              = nlist->iinr[0];
 697     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 698     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 699     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 700     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 701
 702     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 703     rcutoff_scalar   = fr->rcoulomb;
 704     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 705     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 706
 707     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 708     rvdw             = _mm_set1_pd(fr->rvdw);
 709
 710     /* Avoid stupid compiler warnings */
 711     jnrA = jnrB = 0;
 712     j_coord_offsetA = 0;
 713     j_coord_offsetB = 0;
 714
 715     outeriter        = 0;
 716     inneriter        = 0;
 717
 718     /* Start outer loop over neighborlists */
 719     for(iidx=0; iidx<nri; iidx++)
 720     {
 721         /* Load shift vector for this list */
 722         i_shift_offset   = DIM*shiftidx[iidx];
 723
 724         /* Load limits for loop over neighbors */
 725         j_index_start    = jindex[iidx];
 726         j_index_end      = jindex[iidx+1];
 727
 728         /* Get outer coordinate index */
 729         inr              = iinr[iidx];
 730         i_coord_offset   = DIM*inr;
 731
 732         /* Load i particle coords and add shift vector */
 733         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 734                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 735
 736         fix0             = _mm_setzero_pd();
 737         fiy0             = _mm_setzero_pd();
 738         fiz0             = _mm_setzero_pd();
 739         fix1             = _mm_setzero_pd();
 740         fiy1             = _mm_setzero_pd();
 741         fiz1             = _mm_setzero_pd();
 742         fix2             = _mm_setzero_pd();
 743         fiy2             = _mm_setzero_pd();
 744         fiz2             = _mm_setzero_pd();
 745         fix3             = _mm_setzero_pd();
 746         fiy3             = _mm_setzero_pd();
 747         fiz3             = _mm_setzero_pd();
 748
 749         /* Start inner kernel loop */
 750         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 751         {
 752
 753             /* Get j neighbor index, and coordinate index */
 754             jnrA             = jjnr[jidx];
 755             jnrB             = jjnr[jidx+1];
 756             j_coord_offsetA  = DIM*jnrA;
 757             j_coord_offsetB  = DIM*jnrB;
 758
 759             /* load j atom coordinates */
 760             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 761                                               &jx0,&jy0,&jz0);
 762
 763             /* Calculate displacement vector */
 764             dx00             = _mm_sub_pd(ix0,jx0);
 765             dy00             = _mm_sub_pd(iy0,jy0);
 766             dz00             = _mm_sub_pd(iz0,jz0);
 767             dx10             = _mm_sub_pd(ix1,jx0);
 768             dy10             = _mm_sub_pd(iy1,jy0);
 769             dz10             = _mm_sub_pd(iz1,jz0);
 770             dx20             = _mm_sub_pd(ix2,jx0);
 771             dy20             = _mm_sub_pd(iy2,jy0);
 772             dz20             = _mm_sub_pd(iz2,jz0);
 773             dx30             = _mm_sub_pd(ix3,jx0);
 774             dy30             = _mm_sub_pd(iy3,jy0);
 775             dz30             = _mm_sub_pd(iz3,jz0);
 776
 777             /* Calculate squared distance and things based on it */
 778             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 779             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 780             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 781             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 782
 783             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 784             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 785             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 786
 787             rinvsq00         = gmx_mm_inv_pd(rsq00);
 788             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 789             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 790             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 791
 792             /* Load parameters for j particles */
 793             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 794             vdwjidx0A        = 2*vdwtype[jnrA+0];
 795             vdwjidx0B        = 2*vdwtype[jnrB+0];
 796
 797             fjx0             = _mm_setzero_pd();
 798             fjy0             = _mm_setzero_pd();
 799             fjz0             = _mm_setzero_pd();
 800
 801             /**************************
 802              * CALCULATE INTERACTIONS *
 803              **************************/
 804
 805             if (gmx_mm_any_lt(rsq00,rcutoff2))
 806             {
 807
 808             /* Compute parameters for interactions between i and j atoms */
 809             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 810                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 811
 812             /* LENNARD-JONES DISPERSION/REPULSION */
 813
 814             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 815             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 816
 817             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 818
 819             fscal            = fvdw;
 820
 821             fscal            = _mm_and_pd(fscal,cutoff_mask);
 822
 823             /* Update vectorial force */
 824             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 825             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 826             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 827
 828             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 829             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 830             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 831
 832             }
 833
 834             /**************************
 835              * CALCULATE INTERACTIONS *
 836              **************************/
 837
 838             if (gmx_mm_any_lt(rsq10,rcutoff2))
 839             {
 840
 841             /* Compute parameters for interactions between i and j atoms */
 842             qq10             = _mm_mul_pd(iq1,jq0);
 843
 844             /* REACTION-FIELD ELECTROSTATICS */
 845             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 846
 847             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 848
 849             fscal            = felec;
 850
 851             fscal            = _mm_and_pd(fscal,cutoff_mask);
 852
 853             /* Update vectorial force */
 854             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 855             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 856             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 857
 858             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 859             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 860             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 861
 862             }
 863
 864             /**************************
 865              * CALCULATE INTERACTIONS *
 866              **************************/
 867
 868             if (gmx_mm_any_lt(rsq20,rcutoff2))
 869             {
 870
 871             /* Compute parameters for interactions between i and j atoms */
 872             qq20             = _mm_mul_pd(iq2,jq0);
 873
 874             /* REACTION-FIELD ELECTROSTATICS */
 875             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 876
 877             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 878
 879             fscal            = felec;
 880
 881             fscal            = _mm_and_pd(fscal,cutoff_mask);
 882
 883             /* Update vectorial force */
 884             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 885             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 886             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 887
 888             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 889             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 890             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 891
 892             }
 893
 894             /**************************
 895              * CALCULATE INTERACTIONS *
 896              **************************/
 897
 898             if (gmx_mm_any_lt(rsq30,rcutoff2))
 899             {
 900
 901             /* Compute parameters for interactions between i and j atoms */
 902             qq30             = _mm_mul_pd(iq3,jq0);
 903
 904             /* REACTION-FIELD ELECTROSTATICS */
 905             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 906
 907             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 908
 909             fscal            = felec;
 910
 911             fscal            = _mm_and_pd(fscal,cutoff_mask);
 912
 913             /* Update vectorial force */
 914             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 915             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 916             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 917
 918             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 919             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 920             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 921
 922             }
 923
 924             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 925
 926             /* Inner loop uses 135 flops */
 927         }
 928
 929         if(jidx<j_index_end)
 930         {
 931
 932             jnrA             = jjnr[jidx];
 933             j_coord_offsetA  = DIM*jnrA;
 934
 935             /* load j atom coordinates */
 936             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 937                                               &jx0,&jy0,&jz0);
 938
 939             /* Calculate displacement vector */
 940             dx00             = _mm_sub_pd(ix0,jx0);
 941             dy00             = _mm_sub_pd(iy0,jy0);
 942             dz00             = _mm_sub_pd(iz0,jz0);
 943             dx10             = _mm_sub_pd(ix1,jx0);
 944             dy10             = _mm_sub_pd(iy1,jy0);
 945             dz10             = _mm_sub_pd(iz1,jz0);
 946             dx20             = _mm_sub_pd(ix2,jx0);
 947             dy20             = _mm_sub_pd(iy2,jy0);
 948             dz20             = _mm_sub_pd(iz2,jz0);
 949             dx30             = _mm_sub_pd(ix3,jx0);
 950             dy30             = _mm_sub_pd(iy3,jy0);
 951             dz30             = _mm_sub_pd(iz3,jz0);
 952
 953             /* Calculate squared distance and things based on it */
 954             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 955             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 956             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 957             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 958
 959             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 960             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 961             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 962
 963             rinvsq00         = gmx_mm_inv_pd(rsq00);
 964             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 965             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 966             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 967
 968             /* Load parameters for j particles */
 969             jq0              = _mm_load_sd(charge+jnrA+0);
 970             vdwjidx0A        = 2*vdwtype[jnrA+0];
 971
 972             fjx0             = _mm_setzero_pd();
 973             fjy0             = _mm_setzero_pd();
 974             fjz0             = _mm_setzero_pd();
 975
 976             /**************************
 977              * CALCULATE INTERACTIONS *
 978              **************************/
 979
 980             if (gmx_mm_any_lt(rsq00,rcutoff2))
 981             {
 982
 983             /* Compute parameters for interactions between i and j atoms */
 984             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 985
 986             /* LENNARD-JONES DISPERSION/REPULSION */
 987
 988             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 989             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 990
 991             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 992
 993             fscal            = fvdw;
 994
 995             fscal            = _mm_and_pd(fscal,cutoff_mask);
 996
 997             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 998
 999             /* Update vectorial force */
1000             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1001             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1002             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1003
1004             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1005             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1006             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1007
1008             }
1009
1010             /**************************
1011              * CALCULATE INTERACTIONS *
1012              **************************/
1013
1014             if (gmx_mm_any_lt(rsq10,rcutoff2))
1015             {
1016
1017             /* Compute parameters for interactions between i and j atoms */
1018             qq10             = _mm_mul_pd(iq1,jq0);
1019
1020             /* REACTION-FIELD ELECTROSTATICS */
1021             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1022
1023             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1024
1025             fscal            = felec;
1026
1027             fscal            = _mm_and_pd(fscal,cutoff_mask);
1028
1029             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1030
1031             /* Update vectorial force */
1032             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1033             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1034             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1035
1036             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1037             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1038             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1039
1040             }
1041
1042             /**************************
1043              * CALCULATE INTERACTIONS *
1044              **************************/
1045
1046             if (gmx_mm_any_lt(rsq20,rcutoff2))
1047             {
1048
1049             /* Compute parameters for interactions between i and j atoms */
1050             qq20             = _mm_mul_pd(iq2,jq0);
1051
1052             /* REACTION-FIELD ELECTROSTATICS */
1053             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1054
1055             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1056
1057             fscal            = felec;
1058
1059             fscal            = _mm_and_pd(fscal,cutoff_mask);
1060
1061             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1062
1063             /* Update vectorial force */
1064             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1065             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1066             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1067
1068             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1069             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1070             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1071
1072             }
1073
1074             /**************************
1075              * CALCULATE INTERACTIONS *
1076              **************************/
1077
1078             if (gmx_mm_any_lt(rsq30,rcutoff2))
1079             {
1080
1081             /* Compute parameters for interactions between i and j atoms */
1082             qq30             = _mm_mul_pd(iq3,jq0);
1083
1084             /* REACTION-FIELD ELECTROSTATICS */
1085             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
1086
1087             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1088
1089             fscal            = felec;
1090
1091             fscal            = _mm_and_pd(fscal,cutoff_mask);
1092
1093             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1094
1095             /* Update vectorial force */
1096             fix3             = _mm_macc_pd(dx30,fscal,fix3);
1097             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
1098             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
1099
1100             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
1101             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
1102             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
1103
1104             }
1105
1106             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1107
1108             /* Inner loop uses 135 flops */
1109         }
1110
1111         /* End of innermost loop */
1112
1113         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1114                                               f+i_coord_offset,fshift+i_shift_offset);
1115
1116         /* Increment number of inner iterations */
1117         inneriter                  += j_index_end - j_index_start;
1118
1119         /* Outer loop uses 24 flops */
1120     }
1121
1122     /* Increment number of outer iterations */
1123     outeriter        += nri;
1124
1125     /* Update outer/inner flops */
1126
1127     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*135);
1128 }