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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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_128_fma_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_128_fma_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwioffset3;
  89     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  90     int              vdwjidx0A,vdwjidx0B;
  91     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  94     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  95     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  96     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 103     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 104     __m128d          dummy_mask,cutoff_mask;
 105     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 106     __m128d          one     = _mm_set1_pd(1.0);
 107     __m128d          two     = _mm_set1_pd(2.0);
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = _mm_set1_pd(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     krf              = _mm_set1_pd(fr->ic->k_rf);
 122     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 123     crf              = _mm_set1_pd(fr->ic->c_rf);
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 131     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 132     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 136     rcutoff_scalar   = fr->rcoulomb;
 137     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 138     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 139
 140     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 141     rvdw             = _mm_set1_pd(fr->rvdw);
 142
 143     /* Avoid stupid compiler warnings */
 144     jnrA = jnrB = 0;
 145     j_coord_offsetA = 0;
 146     j_coord_offsetB = 0;
 147
 148     outeriter        = 0;
 149     inneriter        = 0;
 150
 151     /* Start outer loop over neighborlists */
 152     for(iidx=0; iidx<nri; iidx++)
 153     {
 154         /* Load shift vector for this list */
 155         i_shift_offset   = DIM*shiftidx[iidx];
 156
 157         /* Load limits for loop over neighbors */
 158         j_index_start    = jindex[iidx];
 159         j_index_end      = jindex[iidx+1];
 160
 161         /* Get outer coordinate index */
 162         inr              = iinr[iidx];
 163         i_coord_offset   = DIM*inr;
 164
 165         /* Load i particle coords and add shift vector */
 166         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 167                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 168
 169         fix0             = _mm_setzero_pd();
 170         fiy0             = _mm_setzero_pd();
 171         fiz0             = _mm_setzero_pd();
 172         fix1             = _mm_setzero_pd();
 173         fiy1             = _mm_setzero_pd();
 174         fiz1             = _mm_setzero_pd();
 175         fix2             = _mm_setzero_pd();
 176         fiy2             = _mm_setzero_pd();
 177         fiz2             = _mm_setzero_pd();
 178         fix3             = _mm_setzero_pd();
 179         fiy3             = _mm_setzero_pd();
 180         fiz3             = _mm_setzero_pd();
 181
 182         /* Reset potential sums */
 183         velecsum         = _mm_setzero_pd();
 184         vvdwsum          = _mm_setzero_pd();
 185
 186         /* Start inner kernel loop */
 187         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 188         {
 189
 190             /* Get j neighbor index, and coordinate index */
 191             jnrA             = jjnr[jidx];
 192             jnrB             = jjnr[jidx+1];
 193             j_coord_offsetA  = DIM*jnrA;
 194             j_coord_offsetB  = DIM*jnrB;
 195
 196             /* load j atom coordinates */
 197             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 198                                               &jx0,&jy0,&jz0);
 199
 200             /* Calculate displacement vector */
 201             dx00             = _mm_sub_pd(ix0,jx0);
 202             dy00             = _mm_sub_pd(iy0,jy0);
 203             dz00             = _mm_sub_pd(iz0,jz0);
 204             dx10             = _mm_sub_pd(ix1,jx0);
 205             dy10             = _mm_sub_pd(iy1,jy0);
 206             dz10             = _mm_sub_pd(iz1,jz0);
 207             dx20             = _mm_sub_pd(ix2,jx0);
 208             dy20             = _mm_sub_pd(iy2,jy0);
 209             dz20             = _mm_sub_pd(iz2,jz0);
 210             dx30             = _mm_sub_pd(ix3,jx0);
 211             dy30             = _mm_sub_pd(iy3,jy0);
 212             dz30             = _mm_sub_pd(iz3,jz0);
 213
 214             /* Calculate squared distance and things based on it */
 215             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 216             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 217             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 218             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 219
 220             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 221             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 222             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 223
 224             rinvsq00         = gmx_mm_inv_pd(rsq00);
 225             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 226             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 227             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 228
 229             /* Load parameters for j particles */
 230             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 231             vdwjidx0A        = 2*vdwtype[jnrA+0];
 232             vdwjidx0B        = 2*vdwtype[jnrB+0];
 233
 234             fjx0             = _mm_setzero_pd();
 235             fjy0             = _mm_setzero_pd();
 236             fjz0             = _mm_setzero_pd();
 237
 238             /**************************
 239              * CALCULATE INTERACTIONS *
 240              **************************/
 241
 242             if (gmx_mm_any_lt(rsq00,rcutoff2))
 243             {
 244
 245             /* Compute parameters for interactions between i and j atoms */
 246             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 247                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 248
 249             /* LENNARD-JONES DISPERSION/REPULSION */
 250
 251             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 252             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 253             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 254             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 255                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 256             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 257
 258             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 259
 260             /* Update potential sum for this i atom from the interaction with this j atom. */
 261             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 262             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 263
 264             fscal            = fvdw;
 265
 266             fscal            = _mm_and_pd(fscal,cutoff_mask);
 267
 268             /* Update vectorial force */
 269             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 270             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 271             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 272
 273             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 274             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 275             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 276
 277             }
 278
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             if (gmx_mm_any_lt(rsq10,rcutoff2))
 284             {
 285
 286             /* Compute parameters for interactions between i and j atoms */
 287             qq10             = _mm_mul_pd(iq1,jq0);
 288
 289             /* REACTION-FIELD ELECTROSTATICS */
 290             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 291             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 292
 293             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 294
 295             /* Update potential sum for this i atom from the interaction with this j atom. */
 296             velec            = _mm_and_pd(velec,cutoff_mask);
 297             velecsum         = _mm_add_pd(velecsum,velec);
 298
 299             fscal            = felec;
 300
 301             fscal            = _mm_and_pd(fscal,cutoff_mask);
 302
 303             /* Update vectorial force */
 304             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 305             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 306             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 307
 308             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 309             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 310             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 311
 312             }
 313
 314             /**************************
 315              * CALCULATE INTERACTIONS *
 316              **************************/
 317
 318             if (gmx_mm_any_lt(rsq20,rcutoff2))
 319             {
 320
 321             /* Compute parameters for interactions between i and j atoms */
 322             qq20             = _mm_mul_pd(iq2,jq0);
 323
 324             /* REACTION-FIELD ELECTROSTATICS */
 325             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 326             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 327
 328             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 329
 330             /* Update potential sum for this i atom from the interaction with this j atom. */
 331             velec            = _mm_and_pd(velec,cutoff_mask);
 332             velecsum         = _mm_add_pd(velecsum,velec);
 333
 334             fscal            = felec;
 335
 336             fscal            = _mm_and_pd(fscal,cutoff_mask);
 337
 338             /* Update vectorial force */
 339             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 340             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 341             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 342
 343             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 344             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 345             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 346
 347             }
 348
 349             /**************************
 350              * CALCULATE INTERACTIONS *
 351              **************************/
 352
 353             if (gmx_mm_any_lt(rsq30,rcutoff2))
 354             {
 355
 356             /* Compute parameters for interactions between i and j atoms */
 357             qq30             = _mm_mul_pd(iq3,jq0);
 358
 359             /* REACTION-FIELD ELECTROSTATICS */
 360             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 361             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 362
 363             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 364
 365             /* Update potential sum for this i atom from the interaction with this j atom. */
 366             velec            = _mm_and_pd(velec,cutoff_mask);
 367             velecsum         = _mm_add_pd(velecsum,velec);
 368
 369             fscal            = felec;
 370
 371             fscal            = _mm_and_pd(fscal,cutoff_mask);
 372
 373             /* Update vectorial force */
 374             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 375             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 376             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 377
 378             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 379             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 380             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 381
 382             }
 383
 384             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 385
 386             /* Inner loop uses 164 flops */
 387         }
 388
 389         if(jidx<j_index_end)
 390         {
 391
 392             jnrA             = jjnr[jidx];
 393             j_coord_offsetA  = DIM*jnrA;
 394
 395             /* load j atom coordinates */
 396             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 397                                               &jx0,&jy0,&jz0);
 398
 399             /* Calculate displacement vector */
 400             dx00             = _mm_sub_pd(ix0,jx0);
 401             dy00             = _mm_sub_pd(iy0,jy0);
 402             dz00             = _mm_sub_pd(iz0,jz0);
 403             dx10             = _mm_sub_pd(ix1,jx0);
 404             dy10             = _mm_sub_pd(iy1,jy0);
 405             dz10             = _mm_sub_pd(iz1,jz0);
 406             dx20             = _mm_sub_pd(ix2,jx0);
 407             dy20             = _mm_sub_pd(iy2,jy0);
 408             dz20             = _mm_sub_pd(iz2,jz0);
 409             dx30             = _mm_sub_pd(ix3,jx0);
 410             dy30             = _mm_sub_pd(iy3,jy0);
 411             dz30             = _mm_sub_pd(iz3,jz0);
 412
 413             /* Calculate squared distance and things based on it */
 414             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 415             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 416             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 417             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 418
 419             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 420             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 421             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 422
 423             rinvsq00         = gmx_mm_inv_pd(rsq00);
 424             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 425             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 426             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 427
 428             /* Load parameters for j particles */
 429             jq0              = _mm_load_sd(charge+jnrA+0);
 430             vdwjidx0A        = 2*vdwtype[jnrA+0];
 431
 432             fjx0             = _mm_setzero_pd();
 433             fjy0             = _mm_setzero_pd();
 434             fjz0             = _mm_setzero_pd();
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             if (gmx_mm_any_lt(rsq00,rcutoff2))
 441             {
 442
 443             /* Compute parameters for interactions between i and j atoms */
 444             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 445
 446             /* LENNARD-JONES DISPERSION/REPULSION */
 447
 448             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 449             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 450             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 451             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 452                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 453             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 454
 455             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 456
 457             /* Update potential sum for this i atom from the interaction with this j atom. */
 458             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 459             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 460             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 461
 462             fscal            = fvdw;
 463
 464             fscal            = _mm_and_pd(fscal,cutoff_mask);
 465
 466             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 467
 468             /* Update vectorial force */
 469             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 470             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 471             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 472
 473             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 474             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 475             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 476
 477             }
 478
 479             /**************************
 480              * CALCULATE INTERACTIONS *
 481              **************************/
 482
 483             if (gmx_mm_any_lt(rsq10,rcutoff2))
 484             {
 485
 486             /* Compute parameters for interactions between i and j atoms */
 487             qq10             = _mm_mul_pd(iq1,jq0);
 488
 489             /* REACTION-FIELD ELECTROSTATICS */
 490             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 491             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 492
 493             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 494
 495             /* Update potential sum for this i atom from the interaction with this j atom. */
 496             velec            = _mm_and_pd(velec,cutoff_mask);
 497             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 498             velecsum         = _mm_add_pd(velecsum,velec);
 499
 500             fscal            = felec;
 501
 502             fscal            = _mm_and_pd(fscal,cutoff_mask);
 503
 504             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 505
 506             /* Update vectorial force */
 507             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 508             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 509             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 510
 511             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 512             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 513             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 514
 515             }
 516
 517             /**************************
 518              * CALCULATE INTERACTIONS *
 519              **************************/
 520
 521             if (gmx_mm_any_lt(rsq20,rcutoff2))
 522             {
 523
 524             /* Compute parameters for interactions between i and j atoms */
 525             qq20             = _mm_mul_pd(iq2,jq0);
 526
 527             /* REACTION-FIELD ELECTROSTATICS */
 528             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 529             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 530
 531             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 532
 533             /* Update potential sum for this i atom from the interaction with this j atom. */
 534             velec            = _mm_and_pd(velec,cutoff_mask);
 535             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 536             velecsum         = _mm_add_pd(velecsum,velec);
 537
 538             fscal            = felec;
 539
 540             fscal            = _mm_and_pd(fscal,cutoff_mask);
 541
 542             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 543
 544             /* Update vectorial force */
 545             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 546             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 547             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 548
 549             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 550             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 551             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 552
 553             }
 554
 555             /**************************
 556              * CALCULATE INTERACTIONS *
 557              **************************/
 558
 559             if (gmx_mm_any_lt(rsq30,rcutoff2))
 560             {
 561
 562             /* Compute parameters for interactions between i and j atoms */
 563             qq30             = _mm_mul_pd(iq3,jq0);
 564
 565             /* REACTION-FIELD ELECTROSTATICS */
 566             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 567             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 568
 569             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 570
 571             /* Update potential sum for this i atom from the interaction with this j atom. */
 572             velec            = _mm_and_pd(velec,cutoff_mask);
 573             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 574             velecsum         = _mm_add_pd(velecsum,velec);
 575
 576             fscal            = felec;
 577
 578             fscal            = _mm_and_pd(fscal,cutoff_mask);
 579
 580             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 581
 582             /* Update vectorial force */
 583             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 584             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 585             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 586
 587             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 588             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 589             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 590
 591             }
 592
 593             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 594
 595             /* Inner loop uses 164 flops */
 596         }
 597
 598         /* End of innermost loop */
 599
 600         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 601                                               f+i_coord_offset,fshift+i_shift_offset);
 602
 603         ggid                        = gid[iidx];
 604         /* Update potential energies */
 605         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 606         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 607
 608         /* Increment number of inner iterations */
 609         inneriter                  += j_index_end - j_index_start;
 610
 611         /* Outer loop uses 26 flops */
 612     }
 613
 614     /* Increment number of outer iterations */
 615     outeriter        += nri;
 616
 617     /* Update outer/inner flops */
 618
 619     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*164);
 620 }
 621 /*
 622  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_128_fma_double
 623  * Electrostatics interaction: ReactionField
 624  * VdW interaction:            LennardJones
 625  * Geometry:                   Water4-Particle
 626  * Calculate force/pot:        Force
 627  */
 628 void
 629 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_128_fma_double
 630                     (t_nblist                    * gmx_restrict       nlist,
 631                      rvec                        * gmx_restrict          xx,
 632                      rvec                        * gmx_restrict          ff,
 633                      t_forcerec                  * gmx_restrict          fr,
 634                      t_mdatoms                   * gmx_restrict     mdatoms,
 635                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 636                      t_nrnb                      * gmx_restrict        nrnb)
 637 {
 638     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 639      * just 0 for non-waters.
 640      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 641      * jnr indices corresponding to data put in the four positions in the SIMD register.
 642      */
 643     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 644     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 645     int              jnrA,jnrB;
 646     int              j_coord_offsetA,j_coord_offsetB;
 647     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 648     real             rcutoff_scalar;
 649     real             *shiftvec,*fshift,*x,*f;
 650     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 651     int              vdwioffset0;
 652     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 653     int              vdwioffset1;
 654     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 655     int              vdwioffset2;
 656     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 657     int              vdwioffset3;
 658     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 659     int              vdwjidx0A,vdwjidx0B;
 660     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 661     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 662     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 663     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 664     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 665     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 666     real             *charge;
 667     int              nvdwtype;
 668     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 669     int              *vdwtype;
 670     real             *vdwparam;
 671     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 672     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 673     __m128d          dummy_mask,cutoff_mask;
 674     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 675     __m128d          one     = _mm_set1_pd(1.0);
 676     __m128d          two     = _mm_set1_pd(2.0);
 677     x                = xx[0];
 678     f                = ff[0];
 679
 680     nri              = nlist->nri;
 681     iinr             = nlist->iinr;
 682     jindex           = nlist->jindex;
 683     jjnr             = nlist->jjnr;
 684     shiftidx         = nlist->shift;
 685     gid              = nlist->gid;
 686     shiftvec         = fr->shift_vec[0];
 687     fshift           = fr->fshift[0];
 688     facel            = _mm_set1_pd(fr->epsfac);
 689     charge           = mdatoms->chargeA;
 690     krf              = _mm_set1_pd(fr->ic->k_rf);
 691     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 692     crf              = _mm_set1_pd(fr->ic->c_rf);
 693     nvdwtype         = fr->ntype;
 694     vdwparam         = fr->nbfp;
 695     vdwtype          = mdatoms->typeA;
 696
 697     /* Setup water-specific parameters */
 698     inr              = nlist->iinr[0];
 699     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 700     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 701     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 702     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 703
 704     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 705     rcutoff_scalar   = fr->rcoulomb;
 706     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 707     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 708
 709     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 710     rvdw             = _mm_set1_pd(fr->rvdw);
 711
 712     /* Avoid stupid compiler warnings */
 713     jnrA = jnrB = 0;
 714     j_coord_offsetA = 0;
 715     j_coord_offsetB = 0;
 716
 717     outeriter        = 0;
 718     inneriter        = 0;
 719
 720     /* Start outer loop over neighborlists */
 721     for(iidx=0; iidx<nri; iidx++)
 722     {
 723         /* Load shift vector for this list */
 724         i_shift_offset   = DIM*shiftidx[iidx];
 725
 726         /* Load limits for loop over neighbors */
 727         j_index_start    = jindex[iidx];
 728         j_index_end      = jindex[iidx+1];
 729
 730         /* Get outer coordinate index */
 731         inr              = iinr[iidx];
 732         i_coord_offset   = DIM*inr;
 733
 734         /* Load i particle coords and add shift vector */
 735         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 736                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 737
 738         fix0             = _mm_setzero_pd();
 739         fiy0             = _mm_setzero_pd();
 740         fiz0             = _mm_setzero_pd();
 741         fix1             = _mm_setzero_pd();
 742         fiy1             = _mm_setzero_pd();
 743         fiz1             = _mm_setzero_pd();
 744         fix2             = _mm_setzero_pd();
 745         fiy2             = _mm_setzero_pd();
 746         fiz2             = _mm_setzero_pd();
 747         fix3             = _mm_setzero_pd();
 748         fiy3             = _mm_setzero_pd();
 749         fiz3             = _mm_setzero_pd();
 750
 751         /* Start inner kernel loop */
 752         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 753         {
 754
 755             /* Get j neighbor index, and coordinate index */
 756             jnrA             = jjnr[jidx];
 757             jnrB             = jjnr[jidx+1];
 758             j_coord_offsetA  = DIM*jnrA;
 759             j_coord_offsetB  = DIM*jnrB;
 760
 761             /* load j atom coordinates */
 762             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 763                                               &jx0,&jy0,&jz0);
 764
 765             /* Calculate displacement vector */
 766             dx00             = _mm_sub_pd(ix0,jx0);
 767             dy00             = _mm_sub_pd(iy0,jy0);
 768             dz00             = _mm_sub_pd(iz0,jz0);
 769             dx10             = _mm_sub_pd(ix1,jx0);
 770             dy10             = _mm_sub_pd(iy1,jy0);
 771             dz10             = _mm_sub_pd(iz1,jz0);
 772             dx20             = _mm_sub_pd(ix2,jx0);
 773             dy20             = _mm_sub_pd(iy2,jy0);
 774             dz20             = _mm_sub_pd(iz2,jz0);
 775             dx30             = _mm_sub_pd(ix3,jx0);
 776             dy30             = _mm_sub_pd(iy3,jy0);
 777             dz30             = _mm_sub_pd(iz3,jz0);
 778
 779             /* Calculate squared distance and things based on it */
 780             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 781             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 782             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 783             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 784
 785             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 786             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 787             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 788
 789             rinvsq00         = gmx_mm_inv_pd(rsq00);
 790             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 791             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 792             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 793
 794             /* Load parameters for j particles */
 795             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 796             vdwjidx0A        = 2*vdwtype[jnrA+0];
 797             vdwjidx0B        = 2*vdwtype[jnrB+0];
 798
 799             fjx0             = _mm_setzero_pd();
 800             fjy0             = _mm_setzero_pd();
 801             fjz0             = _mm_setzero_pd();
 802
 803             /**************************
 804              * CALCULATE INTERACTIONS *
 805              **************************/
 806
 807             if (gmx_mm_any_lt(rsq00,rcutoff2))
 808             {
 809
 810             /* Compute parameters for interactions between i and j atoms */
 811             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 812                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 813
 814             /* LENNARD-JONES DISPERSION/REPULSION */
 815
 816             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 817             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 818
 819             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 820
 821             fscal            = fvdw;
 822
 823             fscal            = _mm_and_pd(fscal,cutoff_mask);
 824
 825             /* Update vectorial force */
 826             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 827             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 828             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 829
 830             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 831             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 832             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 833
 834             }
 835
 836             /**************************
 837              * CALCULATE INTERACTIONS *
 838              **************************/
 839
 840             if (gmx_mm_any_lt(rsq10,rcutoff2))
 841             {
 842
 843             /* Compute parameters for interactions between i and j atoms */
 844             qq10             = _mm_mul_pd(iq1,jq0);
 845
 846             /* REACTION-FIELD ELECTROSTATICS */
 847             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 848
 849             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 850
 851             fscal            = felec;
 852
 853             fscal            = _mm_and_pd(fscal,cutoff_mask);
 854
 855             /* Update vectorial force */
 856             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 857             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 858             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 859
 860             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 861             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 862             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 863
 864             }
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             if (gmx_mm_any_lt(rsq20,rcutoff2))
 871             {
 872
 873             /* Compute parameters for interactions between i and j atoms */
 874             qq20             = _mm_mul_pd(iq2,jq0);
 875
 876             /* REACTION-FIELD ELECTROSTATICS */
 877             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 878
 879             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 880
 881             fscal            = felec;
 882
 883             fscal            = _mm_and_pd(fscal,cutoff_mask);
 884
 885             /* Update vectorial force */
 886             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 887             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 888             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 889
 890             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 891             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 892             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 893
 894             }
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             if (gmx_mm_any_lt(rsq30,rcutoff2))
 901             {
 902
 903             /* Compute parameters for interactions between i and j atoms */
 904             qq30             = _mm_mul_pd(iq3,jq0);
 905
 906             /* REACTION-FIELD ELECTROSTATICS */
 907             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 908
 909             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 910
 911             fscal            = felec;
 912
 913             fscal            = _mm_and_pd(fscal,cutoff_mask);
 914
 915             /* Update vectorial force */
 916             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 917             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 918             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 919
 920             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 921             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 922             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 923
 924             }
 925
 926             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 927
 928             /* Inner loop uses 135 flops */
 929         }
 930
 931         if(jidx<j_index_end)
 932         {
 933
 934             jnrA             = jjnr[jidx];
 935             j_coord_offsetA  = DIM*jnrA;
 936
 937             /* load j atom coordinates */
 938             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 939                                               &jx0,&jy0,&jz0);
 940
 941             /* Calculate displacement vector */
 942             dx00             = _mm_sub_pd(ix0,jx0);
 943             dy00             = _mm_sub_pd(iy0,jy0);
 944             dz00             = _mm_sub_pd(iz0,jz0);
 945             dx10             = _mm_sub_pd(ix1,jx0);
 946             dy10             = _mm_sub_pd(iy1,jy0);
 947             dz10             = _mm_sub_pd(iz1,jz0);
 948             dx20             = _mm_sub_pd(ix2,jx0);
 949             dy20             = _mm_sub_pd(iy2,jy0);
 950             dz20             = _mm_sub_pd(iz2,jz0);
 951             dx30             = _mm_sub_pd(ix3,jx0);
 952             dy30             = _mm_sub_pd(iy3,jy0);
 953             dz30             = _mm_sub_pd(iz3,jz0);
 954
 955             /* Calculate squared distance and things based on it */
 956             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 957             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 958             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 959             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 960
 961             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 962             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 963             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 964
 965             rinvsq00         = gmx_mm_inv_pd(rsq00);
 966             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 967             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 968             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 969
 970             /* Load parameters for j particles */
 971             jq0              = _mm_load_sd(charge+jnrA+0);
 972             vdwjidx0A        = 2*vdwtype[jnrA+0];
 973
 974             fjx0             = _mm_setzero_pd();
 975             fjy0             = _mm_setzero_pd();
 976             fjz0             = _mm_setzero_pd();
 977
 978             /**************************
 979              * CALCULATE INTERACTIONS *
 980              **************************/
 981
 982             if (gmx_mm_any_lt(rsq00,rcutoff2))
 983             {
 984
 985             /* Compute parameters for interactions between i and j atoms */
 986             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 987
 988             /* LENNARD-JONES DISPERSION/REPULSION */
 989
 990             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 991             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 992
 993             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 994
 995             fscal            = fvdw;
 996
 997             fscal            = _mm_and_pd(fscal,cutoff_mask);
 998
 999             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1000
1001             /* Update vectorial force */
1002             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1003             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1004             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1005
1006             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1007             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1008             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1009
1010             }
1011
1012             /**************************
1013              * CALCULATE INTERACTIONS *
1014              **************************/
1015
1016             if (gmx_mm_any_lt(rsq10,rcutoff2))
1017             {
1018
1019             /* Compute parameters for interactions between i and j atoms */
1020             qq10             = _mm_mul_pd(iq1,jq0);
1021
1022             /* REACTION-FIELD ELECTROSTATICS */
1023             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1024
1025             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1026
1027             fscal            = felec;
1028
1029             fscal            = _mm_and_pd(fscal,cutoff_mask);
1030
1031             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1032
1033             /* Update vectorial force */
1034             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1035             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1036             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1037
1038             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1039             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1040             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1041
1042             }
1043
1044             /**************************
1045              * CALCULATE INTERACTIONS *
1046              **************************/
1047
1048             if (gmx_mm_any_lt(rsq20,rcutoff2))
1049             {
1050
1051             /* Compute parameters for interactions between i and j atoms */
1052             qq20             = _mm_mul_pd(iq2,jq0);
1053
1054             /* REACTION-FIELD ELECTROSTATICS */
1055             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1056
1057             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1058
1059             fscal            = felec;
1060
1061             fscal            = _mm_and_pd(fscal,cutoff_mask);
1062
1063             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1064
1065             /* Update vectorial force */
1066             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1067             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1068             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1069
1070             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1071             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1072             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1073
1074             }
1075
1076             /**************************
1077              * CALCULATE INTERACTIONS *
1078              **************************/
1079
1080             if (gmx_mm_any_lt(rsq30,rcutoff2))
1081             {
1082
1083             /* Compute parameters for interactions between i and j atoms */
1084             qq30             = _mm_mul_pd(iq3,jq0);
1085
1086             /* REACTION-FIELD ELECTROSTATICS */
1087             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
1088
1089             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1090
1091             fscal            = felec;
1092
1093             fscal            = _mm_and_pd(fscal,cutoff_mask);
1094
1095             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1096
1097             /* Update vectorial force */
1098             fix3             = _mm_macc_pd(dx30,fscal,fix3);
1099             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
1100             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
1101
1102             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
1103             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
1104             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
1105
1106             }
1107
1108             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1109
1110             /* Inner loop uses 135 flops */
1111         }
1112
1113         /* End of innermost loop */
1114
1115         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1116                                               f+i_coord_offset,fshift+i_shift_offset);
1117
1118         /* Increment number of inner iterations */
1119         inneriter                  += j_index_end - j_index_start;
1120
1121         /* Outer loop uses 24 flops */
1122     }
1123
1124     /* Increment number of outer iterations */
1125     outeriter        += nri;
1126
1127     /* Update outer/inner flops */
1128
1129     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*135);
1130 }