src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_avx_128_fma_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_avx_128_fma_single
  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_single
  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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwioffset3;
  92     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  93     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  94     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  95     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  97     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  99     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 100     real             *charge;
 101     int              nvdwtype;
 102     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 103     int              *vdwtype;
 104     real             *vdwparam;
 105     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 106     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 107     __m128           dummy_mask,cutoff_mask;
 108     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 109     __m128           one     = _mm_set1_ps(1.0);
 110     __m128           two     = _mm_set1_ps(2.0);
 111     x                = xx[0];
 112     f                = ff[0];
 113
 114     nri              = nlist->nri;
 115     iinr             = nlist->iinr;
 116     jindex           = nlist->jindex;
 117     jjnr             = nlist->jjnr;
 118     shiftidx         = nlist->shift;
 119     gid              = nlist->gid;
 120     shiftvec         = fr->shift_vec[0];
 121     fshift           = fr->fshift[0];
 122     facel            = _mm_set1_ps(fr->epsfac);
 123     charge           = mdatoms->chargeA;
 124     krf              = _mm_set1_ps(fr->ic->k_rf);
 125     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 126     crf              = _mm_set1_ps(fr->ic->c_rf);
 127     nvdwtype         = fr->ntype;
 128     vdwparam         = fr->nbfp;
 129     vdwtype          = mdatoms->typeA;
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 134     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 135     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 136     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 137
 138     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 139     rcutoff_scalar   = fr->rcoulomb;
 140     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 141     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 142
 143     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 144     rvdw             = _mm_set1_ps(fr->rvdw);
 145
 146     /* Avoid stupid compiler warnings */
 147     jnrA = jnrB = jnrC = jnrD = 0;
 148     j_coord_offsetA = 0;
 149     j_coord_offsetB = 0;
 150     j_coord_offsetC = 0;
 151     j_coord_offsetD = 0;
 152
 153     outeriter        = 0;
 154     inneriter        = 0;
 155
 156     for(iidx=0;iidx<4*DIM;iidx++)
 157     {
 158         scratch[iidx] = 0.0;
 159     }
 160
 161     /* Start outer loop over neighborlists */
 162     for(iidx=0; iidx<nri; iidx++)
 163     {
 164         /* Load shift vector for this list */
 165         i_shift_offset   = DIM*shiftidx[iidx];
 166
 167         /* Load limits for loop over neighbors */
 168         j_index_start    = jindex[iidx];
 169         j_index_end      = jindex[iidx+1];
 170
 171         /* Get outer coordinate index */
 172         inr              = iinr[iidx];
 173         i_coord_offset   = DIM*inr;
 174
 175         /* Load i particle coords and add shift vector */
 176         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 177                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 178
 179         fix0             = _mm_setzero_ps();
 180         fiy0             = _mm_setzero_ps();
 181         fiz0             = _mm_setzero_ps();
 182         fix1             = _mm_setzero_ps();
 183         fiy1             = _mm_setzero_ps();
 184         fiz1             = _mm_setzero_ps();
 185         fix2             = _mm_setzero_ps();
 186         fiy2             = _mm_setzero_ps();
 187         fiz2             = _mm_setzero_ps();
 188         fix3             = _mm_setzero_ps();
 189         fiy3             = _mm_setzero_ps();
 190         fiz3             = _mm_setzero_ps();
 191
 192         /* Reset potential sums */
 193         velecsum         = _mm_setzero_ps();
 194         vvdwsum          = _mm_setzero_ps();
 195
 196         /* Start inner kernel loop */
 197         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 198         {
 199
 200             /* Get j neighbor index, and coordinate index */
 201             jnrA             = jjnr[jidx];
 202             jnrB             = jjnr[jidx+1];
 203             jnrC             = jjnr[jidx+2];
 204             jnrD             = jjnr[jidx+3];
 205             j_coord_offsetA  = DIM*jnrA;
 206             j_coord_offsetB  = DIM*jnrB;
 207             j_coord_offsetC  = DIM*jnrC;
 208             j_coord_offsetD  = DIM*jnrD;
 209
 210             /* load j atom coordinates */
 211             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 212                                               x+j_coord_offsetC,x+j_coord_offsetD,
 213                                               &jx0,&jy0,&jz0);
 214
 215             /* Calculate displacement vector */
 216             dx00             = _mm_sub_ps(ix0,jx0);
 217             dy00             = _mm_sub_ps(iy0,jy0);
 218             dz00             = _mm_sub_ps(iz0,jz0);
 219             dx10             = _mm_sub_ps(ix1,jx0);
 220             dy10             = _mm_sub_ps(iy1,jy0);
 221             dz10             = _mm_sub_ps(iz1,jz0);
 222             dx20             = _mm_sub_ps(ix2,jx0);
 223             dy20             = _mm_sub_ps(iy2,jy0);
 224             dz20             = _mm_sub_ps(iz2,jz0);
 225             dx30             = _mm_sub_ps(ix3,jx0);
 226             dy30             = _mm_sub_ps(iy3,jy0);
 227             dz30             = _mm_sub_ps(iz3,jz0);
 228
 229             /* Calculate squared distance and things based on it */
 230             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 231             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 232             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 233             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 234
 235             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 236             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 237             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 238
 239             rinvsq00         = gmx_mm_inv_ps(rsq00);
 240             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 241             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 242             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 243
 244             /* Load parameters for j particles */
 245             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 246                                                               charge+jnrC+0,charge+jnrD+0);
 247             vdwjidx0A        = 2*vdwtype[jnrA+0];
 248             vdwjidx0B        = 2*vdwtype[jnrB+0];
 249             vdwjidx0C        = 2*vdwtype[jnrC+0];
 250             vdwjidx0D        = 2*vdwtype[jnrD+0];
 251
 252             fjx0             = _mm_setzero_ps();
 253             fjy0             = _mm_setzero_ps();
 254             fjz0             = _mm_setzero_ps();
 255
 256             /**************************
 257              * CALCULATE INTERACTIONS *
 258              **************************/
 259
 260             if (gmx_mm_any_lt(rsq00,rcutoff2))
 261             {
 262
 263             /* Compute parameters for interactions between i and j atoms */
 264             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 265                                          vdwparam+vdwioffset0+vdwjidx0B,
 266                                          vdwparam+vdwioffset0+vdwjidx0C,
 267                                          vdwparam+vdwioffset0+vdwjidx0D,
 268                                          &c6_00,&c12_00);
 269
 270             /* LENNARD-JONES DISPERSION/REPULSION */
 271
 272             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 273             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 274             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 275             vvdw             = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 276                                           _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 277             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 278
 279             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 280
 281             /* Update potential sum for this i atom from the interaction with this j atom. */
 282             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 283             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 284
 285             fscal            = fvdw;
 286
 287             fscal            = _mm_and_ps(fscal,cutoff_mask);
 288
 289              /* Update vectorial force */
 290             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 291             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 292             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 293
 294             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 295             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 296             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 297
 298             }
 299
 300             /**************************
 301              * CALCULATE INTERACTIONS *
 302              **************************/
 303
 304             if (gmx_mm_any_lt(rsq10,rcutoff2))
 305             {
 306
 307             /* Compute parameters for interactions between i and j atoms */
 308             qq10             = _mm_mul_ps(iq1,jq0);
 309
 310             /* REACTION-FIELD ELECTROSTATICS */
 311             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 312             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 313
 314             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 315
 316             /* Update potential sum for this i atom from the interaction with this j atom. */
 317             velec            = _mm_and_ps(velec,cutoff_mask);
 318             velecsum         = _mm_add_ps(velecsum,velec);
 319
 320             fscal            = felec;
 321
 322             fscal            = _mm_and_ps(fscal,cutoff_mask);
 323
 324              /* Update vectorial force */
 325             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 326             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 327             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 328
 329             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 330             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 331             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 332
 333             }
 334
 335             /**************************
 336              * CALCULATE INTERACTIONS *
 337              **************************/
 338
 339             if (gmx_mm_any_lt(rsq20,rcutoff2))
 340             {
 341
 342             /* Compute parameters for interactions between i and j atoms */
 343             qq20             = _mm_mul_ps(iq2,jq0);
 344
 345             /* REACTION-FIELD ELECTROSTATICS */
 346             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 347             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 348
 349             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 350
 351             /* Update potential sum for this i atom from the interaction with this j atom. */
 352             velec            = _mm_and_ps(velec,cutoff_mask);
 353             velecsum         = _mm_add_ps(velecsum,velec);
 354
 355             fscal            = felec;
 356
 357             fscal            = _mm_and_ps(fscal,cutoff_mask);
 358
 359              /* Update vectorial force */
 360             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 361             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 362             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 363
 364             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 365             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 366             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 367
 368             }
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             if (gmx_mm_any_lt(rsq30,rcutoff2))
 375             {
 376
 377             /* Compute parameters for interactions between i and j atoms */
 378             qq30             = _mm_mul_ps(iq3,jq0);
 379
 380             /* REACTION-FIELD ELECTROSTATICS */
 381             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_macc_ps(krf,rsq30,rinv30),crf));
 382             felec            = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
 383
 384             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 385
 386             /* Update potential sum for this i atom from the interaction with this j atom. */
 387             velec            = _mm_and_ps(velec,cutoff_mask);
 388             velecsum         = _mm_add_ps(velecsum,velec);
 389
 390             fscal            = felec;
 391
 392             fscal            = _mm_and_ps(fscal,cutoff_mask);
 393
 394              /* Update vectorial force */
 395             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 396             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 397             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 398
 399             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 400             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 401             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 402
 403             }
 404
 405             fjptrA             = f+j_coord_offsetA;
 406             fjptrB             = f+j_coord_offsetB;
 407             fjptrC             = f+j_coord_offsetC;
 408             fjptrD             = f+j_coord_offsetD;
 409
 410             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 411
 412             /* Inner loop uses 161 flops */
 413         }
 414
 415         if(jidx<j_index_end)
 416         {
 417
 418             /* Get j neighbor index, and coordinate index */
 419             jnrlistA         = jjnr[jidx];
 420             jnrlistB         = jjnr[jidx+1];
 421             jnrlistC         = jjnr[jidx+2];
 422             jnrlistD         = jjnr[jidx+3];
 423             /* Sign of each element will be negative for non-real atoms.
 424              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 425              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 426              */
 427             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 428             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 429             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 430             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 431             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 432             j_coord_offsetA  = DIM*jnrA;
 433             j_coord_offsetB  = DIM*jnrB;
 434             j_coord_offsetC  = DIM*jnrC;
 435             j_coord_offsetD  = DIM*jnrD;
 436
 437             /* load j atom coordinates */
 438             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 439                                               x+j_coord_offsetC,x+j_coord_offsetD,
 440                                               &jx0,&jy0,&jz0);
 441
 442             /* Calculate displacement vector */
 443             dx00             = _mm_sub_ps(ix0,jx0);
 444             dy00             = _mm_sub_ps(iy0,jy0);
 445             dz00             = _mm_sub_ps(iz0,jz0);
 446             dx10             = _mm_sub_ps(ix1,jx0);
 447             dy10             = _mm_sub_ps(iy1,jy0);
 448             dz10             = _mm_sub_ps(iz1,jz0);
 449             dx20             = _mm_sub_ps(ix2,jx0);
 450             dy20             = _mm_sub_ps(iy2,jy0);
 451             dz20             = _mm_sub_ps(iz2,jz0);
 452             dx30             = _mm_sub_ps(ix3,jx0);
 453             dy30             = _mm_sub_ps(iy3,jy0);
 454             dz30             = _mm_sub_ps(iz3,jz0);
 455
 456             /* Calculate squared distance and things based on it */
 457             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 458             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 459             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 460             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 461
 462             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 463             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 464             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 465
 466             rinvsq00         = gmx_mm_inv_ps(rsq00);
 467             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 468             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 469             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 470
 471             /* Load parameters for j particles */
 472             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 473                                                               charge+jnrC+0,charge+jnrD+0);
 474             vdwjidx0A        = 2*vdwtype[jnrA+0];
 475             vdwjidx0B        = 2*vdwtype[jnrB+0];
 476             vdwjidx0C        = 2*vdwtype[jnrC+0];
 477             vdwjidx0D        = 2*vdwtype[jnrD+0];
 478
 479             fjx0             = _mm_setzero_ps();
 480             fjy0             = _mm_setzero_ps();
 481             fjz0             = _mm_setzero_ps();
 482
 483             /**************************
 484              * CALCULATE INTERACTIONS *
 485              **************************/
 486
 487             if (gmx_mm_any_lt(rsq00,rcutoff2))
 488             {
 489
 490             /* Compute parameters for interactions between i and j atoms */
 491             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 492                                          vdwparam+vdwioffset0+vdwjidx0B,
 493                                          vdwparam+vdwioffset0+vdwjidx0C,
 494                                          vdwparam+vdwioffset0+vdwjidx0D,
 495                                          &c6_00,&c12_00);
 496
 497             /* LENNARD-JONES DISPERSION/REPULSION */
 498
 499             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 500             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 501             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 502             vvdw             = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 503                                           _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 504             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 505
 506             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 507
 508             /* Update potential sum for this i atom from the interaction with this j atom. */
 509             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 510             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 511             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 512
 513             fscal            = fvdw;
 514
 515             fscal            = _mm_and_ps(fscal,cutoff_mask);
 516
 517             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 518
 519              /* Update vectorial force */
 520             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 521             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 522             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 523
 524             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 525             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 526             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 527
 528             }
 529
 530             /**************************
 531              * CALCULATE INTERACTIONS *
 532              **************************/
 533
 534             if (gmx_mm_any_lt(rsq10,rcutoff2))
 535             {
 536
 537             /* Compute parameters for interactions between i and j atoms */
 538             qq10             = _mm_mul_ps(iq1,jq0);
 539
 540             /* REACTION-FIELD ELECTROSTATICS */
 541             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 542             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 543
 544             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 545
 546             /* Update potential sum for this i atom from the interaction with this j atom. */
 547             velec            = _mm_and_ps(velec,cutoff_mask);
 548             velec            = _mm_andnot_ps(dummy_mask,velec);
 549             velecsum         = _mm_add_ps(velecsum,velec);
 550
 551             fscal            = felec;
 552
 553             fscal            = _mm_and_ps(fscal,cutoff_mask);
 554
 555             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 556
 557              /* Update vectorial force */
 558             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 559             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 560             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 561
 562             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 563             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 564             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 565
 566             }
 567
 568             /**************************
 569              * CALCULATE INTERACTIONS *
 570              **************************/
 571
 572             if (gmx_mm_any_lt(rsq20,rcutoff2))
 573             {
 574
 575             /* Compute parameters for interactions between i and j atoms */
 576             qq20             = _mm_mul_ps(iq2,jq0);
 577
 578             /* REACTION-FIELD ELECTROSTATICS */
 579             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 580             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 581
 582             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 583
 584             /* Update potential sum for this i atom from the interaction with this j atom. */
 585             velec            = _mm_and_ps(velec,cutoff_mask);
 586             velec            = _mm_andnot_ps(dummy_mask,velec);
 587             velecsum         = _mm_add_ps(velecsum,velec);
 588
 589             fscal            = felec;
 590
 591             fscal            = _mm_and_ps(fscal,cutoff_mask);
 592
 593             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 594
 595              /* Update vectorial force */
 596             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 597             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 598             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 599
 600             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 601             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 602             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 603
 604             }
 605
 606             /**************************
 607              * CALCULATE INTERACTIONS *
 608              **************************/
 609
 610             if (gmx_mm_any_lt(rsq30,rcutoff2))
 611             {
 612
 613             /* Compute parameters for interactions between i and j atoms */
 614             qq30             = _mm_mul_ps(iq3,jq0);
 615
 616             /* REACTION-FIELD ELECTROSTATICS */
 617             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_macc_ps(krf,rsq30,rinv30),crf));
 618             felec            = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
 619
 620             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 621
 622             /* Update potential sum for this i atom from the interaction with this j atom. */
 623             velec            = _mm_and_ps(velec,cutoff_mask);
 624             velec            = _mm_andnot_ps(dummy_mask,velec);
 625             velecsum         = _mm_add_ps(velecsum,velec);
 626
 627             fscal            = felec;
 628
 629             fscal            = _mm_and_ps(fscal,cutoff_mask);
 630
 631             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 632
 633              /* Update vectorial force */
 634             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 635             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 636             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 637
 638             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 639             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 640             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 641
 642             }
 643
 644             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 645             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 646             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 647             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 648
 649             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 650
 651             /* Inner loop uses 161 flops */
 652         }
 653
 654         /* End of innermost loop */
 655
 656         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 657                                               f+i_coord_offset,fshift+i_shift_offset);
 658
 659         ggid                        = gid[iidx];
 660         /* Update potential energies */
 661         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 662         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 663
 664         /* Increment number of inner iterations */
 665         inneriter                  += j_index_end - j_index_start;
 666
 667         /* Outer loop uses 26 flops */
 668     }
 669
 670     /* Increment number of outer iterations */
 671     outeriter        += nri;
 672
 673     /* Update outer/inner flops */
 674
 675     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*161);
 676 }
 677 /*
 678  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_128_fma_single
 679  * Electrostatics interaction: ReactionField
 680  * VdW interaction:            LennardJones
 681  * Geometry:                   Water4-Particle
 682  * Calculate force/pot:        Force
 683  */
 684 void
 685 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_avx_128_fma_single
 686                     (t_nblist                    * gmx_restrict       nlist,
 687                      rvec                        * gmx_restrict          xx,
 688                      rvec                        * gmx_restrict          ff,
 689                      t_forcerec                  * gmx_restrict          fr,
 690                      t_mdatoms                   * gmx_restrict     mdatoms,
 691                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 692                      t_nrnb                      * gmx_restrict        nrnb)
 693 {
 694     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 695      * just 0 for non-waters.
 696      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 697      * jnr indices corresponding to data put in the four positions in the SIMD register.
 698      */
 699     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 700     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 701     int              jnrA,jnrB,jnrC,jnrD;
 702     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 703     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 704     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 705     real             rcutoff_scalar;
 706     real             *shiftvec,*fshift,*x,*f;
 707     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 708     real             scratch[4*DIM];
 709     __m128           fscal,rcutoff,rcutoff2,jidxall;
 710     int              vdwioffset0;
 711     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 712     int              vdwioffset1;
 713     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 714     int              vdwioffset2;
 715     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 716     int              vdwioffset3;
 717     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 718     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 719     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 720     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 721     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 722     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 723     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 724     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 725     real             *charge;
 726     int              nvdwtype;
 727     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 728     int              *vdwtype;
 729     real             *vdwparam;
 730     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 731     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 732     __m128           dummy_mask,cutoff_mask;
 733     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 734     __m128           one     = _mm_set1_ps(1.0);
 735     __m128           two     = _mm_set1_ps(2.0);
 736     x                = xx[0];
 737     f                = ff[0];
 738
 739     nri              = nlist->nri;
 740     iinr             = nlist->iinr;
 741     jindex           = nlist->jindex;
 742     jjnr             = nlist->jjnr;
 743     shiftidx         = nlist->shift;
 744     gid              = nlist->gid;
 745     shiftvec         = fr->shift_vec[0];
 746     fshift           = fr->fshift[0];
 747     facel            = _mm_set1_ps(fr->epsfac);
 748     charge           = mdatoms->chargeA;
 749     krf              = _mm_set1_ps(fr->ic->k_rf);
 750     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 751     crf              = _mm_set1_ps(fr->ic->c_rf);
 752     nvdwtype         = fr->ntype;
 753     vdwparam         = fr->nbfp;
 754     vdwtype          = mdatoms->typeA;
 755
 756     /* Setup water-specific parameters */
 757     inr              = nlist->iinr[0];
 758     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 759     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 760     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 761     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 762
 763     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 764     rcutoff_scalar   = fr->rcoulomb;
 765     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 766     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 767
 768     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 769     rvdw             = _mm_set1_ps(fr->rvdw);
 770
 771     /* Avoid stupid compiler warnings */
 772     jnrA = jnrB = jnrC = jnrD = 0;
 773     j_coord_offsetA = 0;
 774     j_coord_offsetB = 0;
 775     j_coord_offsetC = 0;
 776     j_coord_offsetD = 0;
 777
 778     outeriter        = 0;
 779     inneriter        = 0;
 780
 781     for(iidx=0;iidx<4*DIM;iidx++)
 782     {
 783         scratch[iidx] = 0.0;
 784     }
 785
 786     /* Start outer loop over neighborlists */
 787     for(iidx=0; iidx<nri; iidx++)
 788     {
 789         /* Load shift vector for this list */
 790         i_shift_offset   = DIM*shiftidx[iidx];
 791
 792         /* Load limits for loop over neighbors */
 793         j_index_start    = jindex[iidx];
 794         j_index_end      = jindex[iidx+1];
 795
 796         /* Get outer coordinate index */
 797         inr              = iinr[iidx];
 798         i_coord_offset   = DIM*inr;
 799
 800         /* Load i particle coords and add shift vector */
 801         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 802                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 803
 804         fix0             = _mm_setzero_ps();
 805         fiy0             = _mm_setzero_ps();
 806         fiz0             = _mm_setzero_ps();
 807         fix1             = _mm_setzero_ps();
 808         fiy1             = _mm_setzero_ps();
 809         fiz1             = _mm_setzero_ps();
 810         fix2             = _mm_setzero_ps();
 811         fiy2             = _mm_setzero_ps();
 812         fiz2             = _mm_setzero_ps();
 813         fix3             = _mm_setzero_ps();
 814         fiy3             = _mm_setzero_ps();
 815         fiz3             = _mm_setzero_ps();
 816
 817         /* Start inner kernel loop */
 818         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 819         {
 820
 821             /* Get j neighbor index, and coordinate index */
 822             jnrA             = jjnr[jidx];
 823             jnrB             = jjnr[jidx+1];
 824             jnrC             = jjnr[jidx+2];
 825             jnrD             = jjnr[jidx+3];
 826             j_coord_offsetA  = DIM*jnrA;
 827             j_coord_offsetB  = DIM*jnrB;
 828             j_coord_offsetC  = DIM*jnrC;
 829             j_coord_offsetD  = DIM*jnrD;
 830
 831             /* load j atom coordinates */
 832             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 833                                               x+j_coord_offsetC,x+j_coord_offsetD,
 834                                               &jx0,&jy0,&jz0);
 835
 836             /* Calculate displacement vector */
 837             dx00             = _mm_sub_ps(ix0,jx0);
 838             dy00             = _mm_sub_ps(iy0,jy0);
 839             dz00             = _mm_sub_ps(iz0,jz0);
 840             dx10             = _mm_sub_ps(ix1,jx0);
 841             dy10             = _mm_sub_ps(iy1,jy0);
 842             dz10             = _mm_sub_ps(iz1,jz0);
 843             dx20             = _mm_sub_ps(ix2,jx0);
 844             dy20             = _mm_sub_ps(iy2,jy0);
 845             dz20             = _mm_sub_ps(iz2,jz0);
 846             dx30             = _mm_sub_ps(ix3,jx0);
 847             dy30             = _mm_sub_ps(iy3,jy0);
 848             dz30             = _mm_sub_ps(iz3,jz0);
 849
 850             /* Calculate squared distance and things based on it */
 851             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 852             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 853             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 854             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 855
 856             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 857             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 858             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 859
 860             rinvsq00         = gmx_mm_inv_ps(rsq00);
 861             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 862             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 863             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 864
 865             /* Load parameters for j particles */
 866             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 867                                                               charge+jnrC+0,charge+jnrD+0);
 868             vdwjidx0A        = 2*vdwtype[jnrA+0];
 869             vdwjidx0B        = 2*vdwtype[jnrB+0];
 870             vdwjidx0C        = 2*vdwtype[jnrC+0];
 871             vdwjidx0D        = 2*vdwtype[jnrD+0];
 872
 873             fjx0             = _mm_setzero_ps();
 874             fjy0             = _mm_setzero_ps();
 875             fjz0             = _mm_setzero_ps();
 876
 877             /**************************
 878              * CALCULATE INTERACTIONS *
 879              **************************/
 880
 881             if (gmx_mm_any_lt(rsq00,rcutoff2))
 882             {
 883
 884             /* Compute parameters for interactions between i and j atoms */
 885             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 886                                          vdwparam+vdwioffset0+vdwjidx0B,
 887                                          vdwparam+vdwioffset0+vdwjidx0C,
 888                                          vdwparam+vdwioffset0+vdwjidx0D,
 889                                          &c6_00,&c12_00);
 890
 891             /* LENNARD-JONES DISPERSION/REPULSION */
 892
 893             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 894             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 895
 896             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 897
 898             fscal            = fvdw;
 899
 900             fscal            = _mm_and_ps(fscal,cutoff_mask);
 901
 902              /* Update vectorial force */
 903             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 904             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 905             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 906
 907             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 908             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 909             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 910
 911             }
 912
 913             /**************************
 914              * CALCULATE INTERACTIONS *
 915              **************************/
 916
 917             if (gmx_mm_any_lt(rsq10,rcutoff2))
 918             {
 919
 920             /* Compute parameters for interactions between i and j atoms */
 921             qq10             = _mm_mul_ps(iq1,jq0);
 922
 923             /* REACTION-FIELD ELECTROSTATICS */
 924             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 925
 926             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 927
 928             fscal            = felec;
 929
 930             fscal            = _mm_and_ps(fscal,cutoff_mask);
 931
 932              /* Update vectorial force */
 933             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 934             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 935             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 936
 937             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 938             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 939             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 940
 941             }
 942
 943             /**************************
 944              * CALCULATE INTERACTIONS *
 945              **************************/
 946
 947             if (gmx_mm_any_lt(rsq20,rcutoff2))
 948             {
 949
 950             /* Compute parameters for interactions between i and j atoms */
 951             qq20             = _mm_mul_ps(iq2,jq0);
 952
 953             /* REACTION-FIELD ELECTROSTATICS */
 954             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 955
 956             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 957
 958             fscal            = felec;
 959
 960             fscal            = _mm_and_ps(fscal,cutoff_mask);
 961
 962              /* Update vectorial force */
 963             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 964             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 965             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 966
 967             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 968             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 969             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 970
 971             }
 972
 973             /**************************
 974              * CALCULATE INTERACTIONS *
 975              **************************/
 976
 977             if (gmx_mm_any_lt(rsq30,rcutoff2))
 978             {
 979
 980             /* Compute parameters for interactions between i and j atoms */
 981             qq30             = _mm_mul_ps(iq3,jq0);
 982
 983             /* REACTION-FIELD ELECTROSTATICS */
 984             felec            = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
 985
 986             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 987
 988             fscal            = felec;
 989
 990             fscal            = _mm_and_ps(fscal,cutoff_mask);
 991
 992              /* Update vectorial force */
 993             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 994             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 995             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 996
 997             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 998             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 999             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
1000
1001             }
1002
1003             fjptrA             = f+j_coord_offsetA;
1004             fjptrB             = f+j_coord_offsetB;
1005             fjptrC             = f+j_coord_offsetC;
1006             fjptrD             = f+j_coord_offsetD;
1007
1008             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1009
1010             /* Inner loop uses 132 flops */
1011         }
1012
1013         if(jidx<j_index_end)
1014         {
1015
1016             /* Get j neighbor index, and coordinate index */
1017             jnrlistA         = jjnr[jidx];
1018             jnrlistB         = jjnr[jidx+1];
1019             jnrlistC         = jjnr[jidx+2];
1020             jnrlistD         = jjnr[jidx+3];
1021             /* Sign of each element will be negative for non-real atoms.
1022              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1023              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1024              */
1025             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1026             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1027             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1028             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1029             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1030             j_coord_offsetA  = DIM*jnrA;
1031             j_coord_offsetB  = DIM*jnrB;
1032             j_coord_offsetC  = DIM*jnrC;
1033             j_coord_offsetD  = DIM*jnrD;
1034
1035             /* load j atom coordinates */
1036             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1037                                               x+j_coord_offsetC,x+j_coord_offsetD,
1038                                               &jx0,&jy0,&jz0);
1039
1040             /* Calculate displacement vector */
1041             dx00             = _mm_sub_ps(ix0,jx0);
1042             dy00             = _mm_sub_ps(iy0,jy0);
1043             dz00             = _mm_sub_ps(iz0,jz0);
1044             dx10             = _mm_sub_ps(ix1,jx0);
1045             dy10             = _mm_sub_ps(iy1,jy0);
1046             dz10             = _mm_sub_ps(iz1,jz0);
1047             dx20             = _mm_sub_ps(ix2,jx0);
1048             dy20             = _mm_sub_ps(iy2,jy0);
1049             dz20             = _mm_sub_ps(iz2,jz0);
1050             dx30             = _mm_sub_ps(ix3,jx0);
1051             dy30             = _mm_sub_ps(iy3,jy0);
1052             dz30             = _mm_sub_ps(iz3,jz0);
1053
1054             /* Calculate squared distance and things based on it */
1055             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1056             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1057             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1058             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1059
1060             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1061             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1062             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1063
1064             rinvsq00         = gmx_mm_inv_ps(rsq00);
1065             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1066             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1067             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1068
1069             /* Load parameters for j particles */
1070             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1071                                                               charge+jnrC+0,charge+jnrD+0);
1072             vdwjidx0A        = 2*vdwtype[jnrA+0];
1073             vdwjidx0B        = 2*vdwtype[jnrB+0];
1074             vdwjidx0C        = 2*vdwtype[jnrC+0];
1075             vdwjidx0D        = 2*vdwtype[jnrD+0];
1076
1077             fjx0             = _mm_setzero_ps();
1078             fjy0             = _mm_setzero_ps();
1079             fjz0             = _mm_setzero_ps();
1080
1081             /**************************
1082              * CALCULATE INTERACTIONS *
1083              **************************/
1084
1085             if (gmx_mm_any_lt(rsq00,rcutoff2))
1086             {
1087
1088             /* Compute parameters for interactions between i and j atoms */
1089             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1090                                          vdwparam+vdwioffset0+vdwjidx0B,
1091                                          vdwparam+vdwioffset0+vdwjidx0C,
1092                                          vdwparam+vdwioffset0+vdwjidx0D,
1093                                          &c6_00,&c12_00);
1094
1095             /* LENNARD-JONES DISPERSION/REPULSION */
1096
1097             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1098             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1099
1100             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1101
1102             fscal            = fvdw;
1103
1104             fscal            = _mm_and_ps(fscal,cutoff_mask);
1105
1106             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1107
1108              /* Update vectorial force */
1109             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1110             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1111             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1112
1113             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1114             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1115             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1116
1117             }
1118
1119             /**************************
1120              * CALCULATE INTERACTIONS *
1121              **************************/
1122
1123             if (gmx_mm_any_lt(rsq10,rcutoff2))
1124             {
1125
1126             /* Compute parameters for interactions between i and j atoms */
1127             qq10             = _mm_mul_ps(iq1,jq0);
1128
1129             /* REACTION-FIELD ELECTROSTATICS */
1130             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1131
1132             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1133
1134             fscal            = felec;
1135
1136             fscal            = _mm_and_ps(fscal,cutoff_mask);
1137
1138             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1139
1140              /* Update vectorial force */
1141             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1142             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1143             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1144
1145             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1146             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1147             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1148
1149             }
1150
1151             /**************************
1152              * CALCULATE INTERACTIONS *
1153              **************************/
1154
1155             if (gmx_mm_any_lt(rsq20,rcutoff2))
1156             {
1157
1158             /* Compute parameters for interactions between i and j atoms */
1159             qq20             = _mm_mul_ps(iq2,jq0);
1160
1161             /* REACTION-FIELD ELECTROSTATICS */
1162             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1163
1164             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1165
1166             fscal            = felec;
1167
1168             fscal            = _mm_and_ps(fscal,cutoff_mask);
1169
1170             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1171
1172              /* Update vectorial force */
1173             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1174             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1175             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1176
1177             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1178             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1179             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1180
1181             }
1182
1183             /**************************
1184              * CALCULATE INTERACTIONS *
1185              **************************/
1186
1187             if (gmx_mm_any_lt(rsq30,rcutoff2))
1188             {
1189
1190             /* Compute parameters for interactions between i and j atoms */
1191             qq30             = _mm_mul_ps(iq3,jq0);
1192
1193             /* REACTION-FIELD ELECTROSTATICS */
1194             felec            = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
1195
1196             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1197
1198             fscal            = felec;
1199
1200             fscal            = _mm_and_ps(fscal,cutoff_mask);
1201
1202             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1203
1204              /* Update vectorial force */
1205             fix3             = _mm_macc_ps(dx30,fscal,fix3);
1206             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
1207             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
1208
1209             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
1210             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
1211             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
1212
1213             }
1214
1215             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1216             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1217             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1218             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1219
1220             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1221
1222             /* Inner loop uses 132 flops */
1223         }
1224
1225         /* End of innermost loop */
1226
1227         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1228                                               f+i_coord_offset,fshift+i_shift_offset);
1229
1230         /* Increment number of inner iterations */
1231         inneriter                  += j_index_end - j_index_start;
1232
1233         /* Outer loop uses 24 flops */
1234     }
1235
1236     /* Increment number of outer iterations */
1237     outeriter        += nri;
1238
1239     /* Update outer/inner flops */
1240
1241     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*132);
1242 }