src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRFCut_VdwNone_GeomW4P1_avx_256_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_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_256_double.h"
  50 #include "kernelutil_x86_avx_256_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW4P1_VF_avx_256_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            None
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwNone_GeomW4P1_VF_avx_256_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,C,D refer to j loop unrolling done with AVX, 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              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  79     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  84     real             scratch[4*DIM];
  85     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr1;
  87     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  88     real *           vdwioffsetptr2;
  89     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  90     real *           vdwioffsetptr3;
  91     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  92     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  93     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  94     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  96     __m256d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  97     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  98     real             *charge;
  99     __m256d          dummy_mask,cutoff_mask;
 100     __m128           tmpmask0,tmpmask1;
 101     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 102     __m256d          one     = _mm256_set1_pd(1.0);
 103     __m256d          two     = _mm256_set1_pd(2.0);
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     facel            = _mm256_set1_pd(fr->epsfac);
 116     charge           = mdatoms->chargeA;
 117     krf              = _mm256_set1_pd(fr->ic->k_rf);
 118     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 119     crf              = _mm256_set1_pd(fr->ic->c_rf);
 120
 121     /* Setup water-specific parameters */
 122     inr              = nlist->iinr[0];
 123     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 124     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 125     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 126
 127     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 128     rcutoff_scalar   = fr->rcoulomb;
 129     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 130     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 131
 132     /* Avoid stupid compiler warnings */
 133     jnrA = jnrB = jnrC = jnrD = 0;
 134     j_coord_offsetA = 0;
 135     j_coord_offsetB = 0;
 136     j_coord_offsetC = 0;
 137     j_coord_offsetD = 0;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     for(iidx=0;iidx<4*DIM;iidx++)
 143     {
 144         scratch[iidx] = 0.0;
 145     }
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152
 153         /* Load limits for loop over neighbors */
 154         j_index_start    = jindex[iidx];
 155         j_index_end      = jindex[iidx+1];
 156
 157         /* Get outer coordinate index */
 158         inr              = iinr[iidx];
 159         i_coord_offset   = DIM*inr;
 160
 161         /* Load i particle coords and add shift vector */
 162         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 163                                                     &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 164
 165         fix1             = _mm256_setzero_pd();
 166         fiy1             = _mm256_setzero_pd();
 167         fiz1             = _mm256_setzero_pd();
 168         fix2             = _mm256_setzero_pd();
 169         fiy2             = _mm256_setzero_pd();
 170         fiz2             = _mm256_setzero_pd();
 171         fix3             = _mm256_setzero_pd();
 172         fiy3             = _mm256_setzero_pd();
 173         fiz3             = _mm256_setzero_pd();
 174
 175         /* Reset potential sums */
 176         velecsum         = _mm256_setzero_pd();
 177
 178         /* Start inner kernel loop */
 179         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 180         {
 181
 182             /* Get j neighbor index, and coordinate index */
 183             jnrA             = jjnr[jidx];
 184             jnrB             = jjnr[jidx+1];
 185             jnrC             = jjnr[jidx+2];
 186             jnrD             = jjnr[jidx+3];
 187             j_coord_offsetA  = DIM*jnrA;
 188             j_coord_offsetB  = DIM*jnrB;
 189             j_coord_offsetC  = DIM*jnrC;
 190             j_coord_offsetD  = DIM*jnrD;
 191
 192             /* load j atom coordinates */
 193             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 194                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 195                                                  &jx0,&jy0,&jz0);
 196
 197             /* Calculate displacement vector */
 198             dx10             = _mm256_sub_pd(ix1,jx0);
 199             dy10             = _mm256_sub_pd(iy1,jy0);
 200             dz10             = _mm256_sub_pd(iz1,jz0);
 201             dx20             = _mm256_sub_pd(ix2,jx0);
 202             dy20             = _mm256_sub_pd(iy2,jy0);
 203             dz20             = _mm256_sub_pd(iz2,jz0);
 204             dx30             = _mm256_sub_pd(ix3,jx0);
 205             dy30             = _mm256_sub_pd(iy3,jy0);
 206             dz30             = _mm256_sub_pd(iz3,jz0);
 207
 208             /* Calculate squared distance and things based on it */
 209             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 210             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 211             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 212
 213             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 214             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 215             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 216
 217             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 218             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 219             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 220
 221             /* Load parameters for j particles */
 222             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 223                                                                  charge+jnrC+0,charge+jnrD+0);
 224
 225             fjx0             = _mm256_setzero_pd();
 226             fjy0             = _mm256_setzero_pd();
 227             fjz0             = _mm256_setzero_pd();
 228
 229             /**************************
 230              * CALCULATE INTERACTIONS *
 231              **************************/
 232
 233             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 234             {
 235
 236             /* Compute parameters for interactions between i and j atoms */
 237             qq10             = _mm256_mul_pd(iq1,jq0);
 238
 239             /* REACTION-FIELD ELECTROSTATICS */
 240             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 241             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 242
 243             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
 244
 245             /* Update potential sum for this i atom from the interaction with this j atom. */
 246             velec            = _mm256_and_pd(velec,cutoff_mask);
 247             velecsum         = _mm256_add_pd(velecsum,velec);
 248
 249             fscal            = felec;
 250
 251             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 252
 253             /* Calculate temporary vectorial force */
 254             tx               = _mm256_mul_pd(fscal,dx10);
 255             ty               = _mm256_mul_pd(fscal,dy10);
 256             tz               = _mm256_mul_pd(fscal,dz10);
 257
 258             /* Update vectorial force */
 259             fix1             = _mm256_add_pd(fix1,tx);
 260             fiy1             = _mm256_add_pd(fiy1,ty);
 261             fiz1             = _mm256_add_pd(fiz1,tz);
 262
 263             fjx0             = _mm256_add_pd(fjx0,tx);
 264             fjy0             = _mm256_add_pd(fjy0,ty);
 265             fjz0             = _mm256_add_pd(fjz0,tz);
 266
 267             }
 268
 269             /**************************
 270              * CALCULATE INTERACTIONS *
 271              **************************/
 272
 273             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 274             {
 275
 276             /* Compute parameters for interactions between i and j atoms */
 277             qq20             = _mm256_mul_pd(iq2,jq0);
 278
 279             /* REACTION-FIELD ELECTROSTATICS */
 280             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 281             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 282
 283             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
 284
 285             /* Update potential sum for this i atom from the interaction with this j atom. */
 286             velec            = _mm256_and_pd(velec,cutoff_mask);
 287             velecsum         = _mm256_add_pd(velecsum,velec);
 288
 289             fscal            = felec;
 290
 291             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = _mm256_mul_pd(fscal,dx20);
 295             ty               = _mm256_mul_pd(fscal,dy20);
 296             tz               = _mm256_mul_pd(fscal,dz20);
 297
 298             /* Update vectorial force */
 299             fix2             = _mm256_add_pd(fix2,tx);
 300             fiy2             = _mm256_add_pd(fiy2,ty);
 301             fiz2             = _mm256_add_pd(fiz2,tz);
 302
 303             fjx0             = _mm256_add_pd(fjx0,tx);
 304             fjy0             = _mm256_add_pd(fjy0,ty);
 305             fjz0             = _mm256_add_pd(fjz0,tz);
 306
 307             }
 308
 309             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 314             {
 315
 316             /* Compute parameters for interactions between i and j atoms */
 317             qq30             = _mm256_mul_pd(iq3,jq0);
 318
 319             /* REACTION-FIELD ELECTROSTATICS */
 320             velec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
 321             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
 322
 323             cutoff_mask      = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
 324
 325             /* Update potential sum for this i atom from the interaction with this j atom. */
 326             velec            = _mm256_and_pd(velec,cutoff_mask);
 327             velecsum         = _mm256_add_pd(velecsum,velec);
 328
 329             fscal            = felec;
 330
 331             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 332
 333             /* Calculate temporary vectorial force */
 334             tx               = _mm256_mul_pd(fscal,dx30);
 335             ty               = _mm256_mul_pd(fscal,dy30);
 336             tz               = _mm256_mul_pd(fscal,dz30);
 337
 338             /* Update vectorial force */
 339             fix3             = _mm256_add_pd(fix3,tx);
 340             fiy3             = _mm256_add_pd(fiy3,ty);
 341             fiz3             = _mm256_add_pd(fiz3,tz);
 342
 343             fjx0             = _mm256_add_pd(fjx0,tx);
 344             fjy0             = _mm256_add_pd(fjy0,ty);
 345             fjz0             = _mm256_add_pd(fjz0,tz);
 346
 347             }
 348
 349             fjptrA             = f+j_coord_offsetA;
 350             fjptrB             = f+j_coord_offsetB;
 351             fjptrC             = f+j_coord_offsetC;
 352             fjptrD             = f+j_coord_offsetD;
 353
 354             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 355
 356             /* Inner loop uses 111 flops */
 357         }
 358
 359         if(jidx<j_index_end)
 360         {
 361
 362             /* Get j neighbor index, and coordinate index */
 363             jnrlistA         = jjnr[jidx];
 364             jnrlistB         = jjnr[jidx+1];
 365             jnrlistC         = jjnr[jidx+2];
 366             jnrlistD         = jjnr[jidx+3];
 367             /* Sign of each element will be negative for non-real atoms.
 368              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 369              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 370              */
 371             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 372
 373             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 374             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 375             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 376
 377             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 378             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 379             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 380             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 381             j_coord_offsetA  = DIM*jnrA;
 382             j_coord_offsetB  = DIM*jnrB;
 383             j_coord_offsetC  = DIM*jnrC;
 384             j_coord_offsetD  = DIM*jnrD;
 385
 386             /* load j atom coordinates */
 387             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 388                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 389                                                  &jx0,&jy0,&jz0);
 390
 391             /* Calculate displacement vector */
 392             dx10             = _mm256_sub_pd(ix1,jx0);
 393             dy10             = _mm256_sub_pd(iy1,jy0);
 394             dz10             = _mm256_sub_pd(iz1,jz0);
 395             dx20             = _mm256_sub_pd(ix2,jx0);
 396             dy20             = _mm256_sub_pd(iy2,jy0);
 397             dz20             = _mm256_sub_pd(iz2,jz0);
 398             dx30             = _mm256_sub_pd(ix3,jx0);
 399             dy30             = _mm256_sub_pd(iy3,jy0);
 400             dz30             = _mm256_sub_pd(iz3,jz0);
 401
 402             /* Calculate squared distance and things based on it */
 403             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 404             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 405             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 406
 407             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 408             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 409             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 410
 411             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 412             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 413             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 414
 415             /* Load parameters for j particles */
 416             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 417                                                                  charge+jnrC+0,charge+jnrD+0);
 418
 419             fjx0             = _mm256_setzero_pd();
 420             fjy0             = _mm256_setzero_pd();
 421             fjz0             = _mm256_setzero_pd();
 422
 423             /**************************
 424              * CALCULATE INTERACTIONS *
 425              **************************/
 426
 427             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 428             {
 429
 430             /* Compute parameters for interactions between i and j atoms */
 431             qq10             = _mm256_mul_pd(iq1,jq0);
 432
 433             /* REACTION-FIELD ELECTROSTATICS */
 434             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 435             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 436
 437             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
 438
 439             /* Update potential sum for this i atom from the interaction with this j atom. */
 440             velec            = _mm256_and_pd(velec,cutoff_mask);
 441             velec            = _mm256_andnot_pd(dummy_mask,velec);
 442             velecsum         = _mm256_add_pd(velecsum,velec);
 443
 444             fscal            = felec;
 445
 446             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 447
 448             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 449
 450             /* Calculate temporary vectorial force */
 451             tx               = _mm256_mul_pd(fscal,dx10);
 452             ty               = _mm256_mul_pd(fscal,dy10);
 453             tz               = _mm256_mul_pd(fscal,dz10);
 454
 455             /* Update vectorial force */
 456             fix1             = _mm256_add_pd(fix1,tx);
 457             fiy1             = _mm256_add_pd(fiy1,ty);
 458             fiz1             = _mm256_add_pd(fiz1,tz);
 459
 460             fjx0             = _mm256_add_pd(fjx0,tx);
 461             fjy0             = _mm256_add_pd(fjy0,ty);
 462             fjz0             = _mm256_add_pd(fjz0,tz);
 463
 464             }
 465
 466             /**************************
 467              * CALCULATE INTERACTIONS *
 468              **************************/
 469
 470             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 471             {
 472
 473             /* Compute parameters for interactions between i and j atoms */
 474             qq20             = _mm256_mul_pd(iq2,jq0);
 475
 476             /* REACTION-FIELD ELECTROSTATICS */
 477             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 478             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 479
 480             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
 481
 482             /* Update potential sum for this i atom from the interaction with this j atom. */
 483             velec            = _mm256_and_pd(velec,cutoff_mask);
 484             velec            = _mm256_andnot_pd(dummy_mask,velec);
 485             velecsum         = _mm256_add_pd(velecsum,velec);
 486
 487             fscal            = felec;
 488
 489             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 490
 491             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 492
 493             /* Calculate temporary vectorial force */
 494             tx               = _mm256_mul_pd(fscal,dx20);
 495             ty               = _mm256_mul_pd(fscal,dy20);
 496             tz               = _mm256_mul_pd(fscal,dz20);
 497
 498             /* Update vectorial force */
 499             fix2             = _mm256_add_pd(fix2,tx);
 500             fiy2             = _mm256_add_pd(fiy2,ty);
 501             fiz2             = _mm256_add_pd(fiz2,tz);
 502
 503             fjx0             = _mm256_add_pd(fjx0,tx);
 504             fjy0             = _mm256_add_pd(fjy0,ty);
 505             fjz0             = _mm256_add_pd(fjz0,tz);
 506
 507             }
 508
 509             /**************************
 510              * CALCULATE INTERACTIONS *
 511              **************************/
 512
 513             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 514             {
 515
 516             /* Compute parameters for interactions between i and j atoms */
 517             qq30             = _mm256_mul_pd(iq3,jq0);
 518
 519             /* REACTION-FIELD ELECTROSTATICS */
 520             velec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
 521             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
 522
 523             cutoff_mask      = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
 524
 525             /* Update potential sum for this i atom from the interaction with this j atom. */
 526             velec            = _mm256_and_pd(velec,cutoff_mask);
 527             velec            = _mm256_andnot_pd(dummy_mask,velec);
 528             velecsum         = _mm256_add_pd(velecsum,velec);
 529
 530             fscal            = felec;
 531
 532             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 533
 534             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 535
 536             /* Calculate temporary vectorial force */
 537             tx               = _mm256_mul_pd(fscal,dx30);
 538             ty               = _mm256_mul_pd(fscal,dy30);
 539             tz               = _mm256_mul_pd(fscal,dz30);
 540
 541             /* Update vectorial force */
 542             fix3             = _mm256_add_pd(fix3,tx);
 543             fiy3             = _mm256_add_pd(fiy3,ty);
 544             fiz3             = _mm256_add_pd(fiz3,tz);
 545
 546             fjx0             = _mm256_add_pd(fjx0,tx);
 547             fjy0             = _mm256_add_pd(fjy0,ty);
 548             fjz0             = _mm256_add_pd(fjz0,tz);
 549
 550             }
 551
 552             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 553             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 554             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 555             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 556
 557             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 558
 559             /* Inner loop uses 111 flops */
 560         }
 561
 562         /* End of innermost loop */
 563
 564         gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 565                                                  f+i_coord_offset+DIM,fshift+i_shift_offset);
 566
 567         ggid                        = gid[iidx];
 568         /* Update potential energies */
 569         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 570
 571         /* Increment number of inner iterations */
 572         inneriter                  += j_index_end - j_index_start;
 573
 574         /* Outer loop uses 19 flops */
 575     }
 576
 577     /* Increment number of outer iterations */
 578     outeriter        += nri;
 579
 580     /* Update outer/inner flops */
 581
 582     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*111);
 583 }
 584 /*
 585  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW4P1_F_avx_256_double
 586  * Electrostatics interaction: ReactionField
 587  * VdW interaction:            None
 588  * Geometry:                   Water4-Particle
 589  * Calculate force/pot:        Force
 590  */
 591 void
 592 nb_kernel_ElecRFCut_VdwNone_GeomW4P1_F_avx_256_double
 593                     (t_nblist                    * gmx_restrict       nlist,
 594                      rvec                        * gmx_restrict          xx,
 595                      rvec                        * gmx_restrict          ff,
 596                      t_forcerec                  * gmx_restrict          fr,
 597                      t_mdatoms                   * gmx_restrict     mdatoms,
 598                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 599                      t_nrnb                      * gmx_restrict        nrnb)
 600 {
 601     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 602      * just 0 for non-waters.
 603      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 604      * jnr indices corresponding to data put in the four positions in the SIMD register.
 605      */
 606     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 607     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 608     int              jnrA,jnrB,jnrC,jnrD;
 609     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 610     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 611     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 612     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 613     real             rcutoff_scalar;
 614     real             *shiftvec,*fshift,*x,*f;
 615     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 616     real             scratch[4*DIM];
 617     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 618     real *           vdwioffsetptr1;
 619     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 620     real *           vdwioffsetptr2;
 621     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 622     real *           vdwioffsetptr3;
 623     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 624     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 625     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 626     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 627     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 628     __m256d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 629     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 630     real             *charge;
 631     __m256d          dummy_mask,cutoff_mask;
 632     __m128           tmpmask0,tmpmask1;
 633     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 634     __m256d          one     = _mm256_set1_pd(1.0);
 635     __m256d          two     = _mm256_set1_pd(2.0);
 636     x                = xx[0];
 637     f                = ff[0];
 638
 639     nri              = nlist->nri;
 640     iinr             = nlist->iinr;
 641     jindex           = nlist->jindex;
 642     jjnr             = nlist->jjnr;
 643     shiftidx         = nlist->shift;
 644     gid              = nlist->gid;
 645     shiftvec         = fr->shift_vec[0];
 646     fshift           = fr->fshift[0];
 647     facel            = _mm256_set1_pd(fr->epsfac);
 648     charge           = mdatoms->chargeA;
 649     krf              = _mm256_set1_pd(fr->ic->k_rf);
 650     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 651     crf              = _mm256_set1_pd(fr->ic->c_rf);
 652
 653     /* Setup water-specific parameters */
 654     inr              = nlist->iinr[0];
 655     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 656     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 657     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 658
 659     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 660     rcutoff_scalar   = fr->rcoulomb;
 661     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 662     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 663
 664     /* Avoid stupid compiler warnings */
 665     jnrA = jnrB = jnrC = jnrD = 0;
 666     j_coord_offsetA = 0;
 667     j_coord_offsetB = 0;
 668     j_coord_offsetC = 0;
 669     j_coord_offsetD = 0;
 670
 671     outeriter        = 0;
 672     inneriter        = 0;
 673
 674     for(iidx=0;iidx<4*DIM;iidx++)
 675     {
 676         scratch[iidx] = 0.0;
 677     }
 678
 679     /* Start outer loop over neighborlists */
 680     for(iidx=0; iidx<nri; iidx++)
 681     {
 682         /* Load shift vector for this list */
 683         i_shift_offset   = DIM*shiftidx[iidx];
 684
 685         /* Load limits for loop over neighbors */
 686         j_index_start    = jindex[iidx];
 687         j_index_end      = jindex[iidx+1];
 688
 689         /* Get outer coordinate index */
 690         inr              = iinr[iidx];
 691         i_coord_offset   = DIM*inr;
 692
 693         /* Load i particle coords and add shift vector */
 694         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 695                                                     &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 696
 697         fix1             = _mm256_setzero_pd();
 698         fiy1             = _mm256_setzero_pd();
 699         fiz1             = _mm256_setzero_pd();
 700         fix2             = _mm256_setzero_pd();
 701         fiy2             = _mm256_setzero_pd();
 702         fiz2             = _mm256_setzero_pd();
 703         fix3             = _mm256_setzero_pd();
 704         fiy3             = _mm256_setzero_pd();
 705         fiz3             = _mm256_setzero_pd();
 706
 707         /* Start inner kernel loop */
 708         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 709         {
 710
 711             /* Get j neighbor index, and coordinate index */
 712             jnrA             = jjnr[jidx];
 713             jnrB             = jjnr[jidx+1];
 714             jnrC             = jjnr[jidx+2];
 715             jnrD             = jjnr[jidx+3];
 716             j_coord_offsetA  = DIM*jnrA;
 717             j_coord_offsetB  = DIM*jnrB;
 718             j_coord_offsetC  = DIM*jnrC;
 719             j_coord_offsetD  = DIM*jnrD;
 720
 721             /* load j atom coordinates */
 722             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 723                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 724                                                  &jx0,&jy0,&jz0);
 725
 726             /* Calculate displacement vector */
 727             dx10             = _mm256_sub_pd(ix1,jx0);
 728             dy10             = _mm256_sub_pd(iy1,jy0);
 729             dz10             = _mm256_sub_pd(iz1,jz0);
 730             dx20             = _mm256_sub_pd(ix2,jx0);
 731             dy20             = _mm256_sub_pd(iy2,jy0);
 732             dz20             = _mm256_sub_pd(iz2,jz0);
 733             dx30             = _mm256_sub_pd(ix3,jx0);
 734             dy30             = _mm256_sub_pd(iy3,jy0);
 735             dz30             = _mm256_sub_pd(iz3,jz0);
 736
 737             /* Calculate squared distance and things based on it */
 738             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 739             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 740             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 741
 742             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 743             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 744             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 745
 746             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 747             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 748             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 749
 750             /* Load parameters for j particles */
 751             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 752                                                                  charge+jnrC+0,charge+jnrD+0);
 753
 754             fjx0             = _mm256_setzero_pd();
 755             fjy0             = _mm256_setzero_pd();
 756             fjz0             = _mm256_setzero_pd();
 757
 758             /**************************
 759              * CALCULATE INTERACTIONS *
 760              **************************/
 761
 762             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 763             {
 764
 765             /* Compute parameters for interactions between i and j atoms */
 766             qq10             = _mm256_mul_pd(iq1,jq0);
 767
 768             /* REACTION-FIELD ELECTROSTATICS */
 769             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 770
 771             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
 772
 773             fscal            = felec;
 774
 775             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 776
 777             /* Calculate temporary vectorial force */
 778             tx               = _mm256_mul_pd(fscal,dx10);
 779             ty               = _mm256_mul_pd(fscal,dy10);
 780             tz               = _mm256_mul_pd(fscal,dz10);
 781
 782             /* Update vectorial force */
 783             fix1             = _mm256_add_pd(fix1,tx);
 784             fiy1             = _mm256_add_pd(fiy1,ty);
 785             fiz1             = _mm256_add_pd(fiz1,tz);
 786
 787             fjx0             = _mm256_add_pd(fjx0,tx);
 788             fjy0             = _mm256_add_pd(fjy0,ty);
 789             fjz0             = _mm256_add_pd(fjz0,tz);
 790
 791             }
 792
 793             /**************************
 794              * CALCULATE INTERACTIONS *
 795              **************************/
 796
 797             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 798             {
 799
 800             /* Compute parameters for interactions between i and j atoms */
 801             qq20             = _mm256_mul_pd(iq2,jq0);
 802
 803             /* REACTION-FIELD ELECTROSTATICS */
 804             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 805
 806             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
 807
 808             fscal            = felec;
 809
 810             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 811
 812             /* Calculate temporary vectorial force */
 813             tx               = _mm256_mul_pd(fscal,dx20);
 814             ty               = _mm256_mul_pd(fscal,dy20);
 815             tz               = _mm256_mul_pd(fscal,dz20);
 816
 817             /* Update vectorial force */
 818             fix2             = _mm256_add_pd(fix2,tx);
 819             fiy2             = _mm256_add_pd(fiy2,ty);
 820             fiz2             = _mm256_add_pd(fiz2,tz);
 821
 822             fjx0             = _mm256_add_pd(fjx0,tx);
 823             fjy0             = _mm256_add_pd(fjy0,ty);
 824             fjz0             = _mm256_add_pd(fjz0,tz);
 825
 826             }
 827
 828             /**************************
 829              * CALCULATE INTERACTIONS *
 830              **************************/
 831
 832             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 833             {
 834
 835             /* Compute parameters for interactions between i and j atoms */
 836             qq30             = _mm256_mul_pd(iq3,jq0);
 837
 838             /* REACTION-FIELD ELECTROSTATICS */
 839             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
 840
 841             cutoff_mask      = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
 842
 843             fscal            = felec;
 844
 845             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 846
 847             /* Calculate temporary vectorial force */
 848             tx               = _mm256_mul_pd(fscal,dx30);
 849             ty               = _mm256_mul_pd(fscal,dy30);
 850             tz               = _mm256_mul_pd(fscal,dz30);
 851
 852             /* Update vectorial force */
 853             fix3             = _mm256_add_pd(fix3,tx);
 854             fiy3             = _mm256_add_pd(fiy3,ty);
 855             fiz3             = _mm256_add_pd(fiz3,tz);
 856
 857             fjx0             = _mm256_add_pd(fjx0,tx);
 858             fjy0             = _mm256_add_pd(fjy0,ty);
 859             fjz0             = _mm256_add_pd(fjz0,tz);
 860
 861             }
 862
 863             fjptrA             = f+j_coord_offsetA;
 864             fjptrB             = f+j_coord_offsetB;
 865             fjptrC             = f+j_coord_offsetC;
 866             fjptrD             = f+j_coord_offsetD;
 867
 868             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 869
 870             /* Inner loop uses 93 flops */
 871         }
 872
 873         if(jidx<j_index_end)
 874         {
 875
 876             /* Get j neighbor index, and coordinate index */
 877             jnrlistA         = jjnr[jidx];
 878             jnrlistB         = jjnr[jidx+1];
 879             jnrlistC         = jjnr[jidx+2];
 880             jnrlistD         = jjnr[jidx+3];
 881             /* Sign of each element will be negative for non-real atoms.
 882              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 883              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 884              */
 885             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 886
 887             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 888             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 889             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 890
 891             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 892             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 893             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 894             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 895             j_coord_offsetA  = DIM*jnrA;
 896             j_coord_offsetB  = DIM*jnrB;
 897             j_coord_offsetC  = DIM*jnrC;
 898             j_coord_offsetD  = DIM*jnrD;
 899
 900             /* load j atom coordinates */
 901             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 902                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 903                                                  &jx0,&jy0,&jz0);
 904
 905             /* Calculate displacement vector */
 906             dx10             = _mm256_sub_pd(ix1,jx0);
 907             dy10             = _mm256_sub_pd(iy1,jy0);
 908             dz10             = _mm256_sub_pd(iz1,jz0);
 909             dx20             = _mm256_sub_pd(ix2,jx0);
 910             dy20             = _mm256_sub_pd(iy2,jy0);
 911             dz20             = _mm256_sub_pd(iz2,jz0);
 912             dx30             = _mm256_sub_pd(ix3,jx0);
 913             dy30             = _mm256_sub_pd(iy3,jy0);
 914             dz30             = _mm256_sub_pd(iz3,jz0);
 915
 916             /* Calculate squared distance and things based on it */
 917             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 918             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 919             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 920
 921             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 922             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 923             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 924
 925             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 926             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 927             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 928
 929             /* Load parameters for j particles */
 930             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 931                                                                  charge+jnrC+0,charge+jnrD+0);
 932
 933             fjx0             = _mm256_setzero_pd();
 934             fjy0             = _mm256_setzero_pd();
 935             fjz0             = _mm256_setzero_pd();
 936
 937             /**************************
 938              * CALCULATE INTERACTIONS *
 939              **************************/
 940
 941             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 942             {
 943
 944             /* Compute parameters for interactions between i and j atoms */
 945             qq10             = _mm256_mul_pd(iq1,jq0);
 946
 947             /* REACTION-FIELD ELECTROSTATICS */
 948             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 949
 950             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
 951
 952             fscal            = felec;
 953
 954             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 955
 956             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 957
 958             /* Calculate temporary vectorial force */
 959             tx               = _mm256_mul_pd(fscal,dx10);
 960             ty               = _mm256_mul_pd(fscal,dy10);
 961             tz               = _mm256_mul_pd(fscal,dz10);
 962
 963             /* Update vectorial force */
 964             fix1             = _mm256_add_pd(fix1,tx);
 965             fiy1             = _mm256_add_pd(fiy1,ty);
 966             fiz1             = _mm256_add_pd(fiz1,tz);
 967
 968             fjx0             = _mm256_add_pd(fjx0,tx);
 969             fjy0             = _mm256_add_pd(fjy0,ty);
 970             fjz0             = _mm256_add_pd(fjz0,tz);
 971
 972             }
 973
 974             /**************************
 975              * CALCULATE INTERACTIONS *
 976              **************************/
 977
 978             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 979             {
 980
 981             /* Compute parameters for interactions between i and j atoms */
 982             qq20             = _mm256_mul_pd(iq2,jq0);
 983
 984             /* REACTION-FIELD ELECTROSTATICS */
 985             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 986
 987             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
 988
 989             fscal            = felec;
 990
 991             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 992
 993             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 994
 995             /* Calculate temporary vectorial force */
 996             tx               = _mm256_mul_pd(fscal,dx20);
 997             ty               = _mm256_mul_pd(fscal,dy20);
 998             tz               = _mm256_mul_pd(fscal,dz20);
 999
1000             /* Update vectorial force */
1001             fix2             = _mm256_add_pd(fix2,tx);
1002             fiy2             = _mm256_add_pd(fiy2,ty);
1003             fiz2             = _mm256_add_pd(fiz2,tz);
1004
1005             fjx0             = _mm256_add_pd(fjx0,tx);
1006             fjy0             = _mm256_add_pd(fjy0,ty);
1007             fjz0             = _mm256_add_pd(fjz0,tz);
1008
1009             }
1010
1011             /**************************
1012              * CALCULATE INTERACTIONS *
1013              **************************/
1014
1015             if (gmx_mm256_any_lt(rsq30,rcutoff2))
1016             {
1017
1018             /* Compute parameters for interactions between i and j atoms */
1019             qq30             = _mm256_mul_pd(iq3,jq0);
1020
1021             /* REACTION-FIELD ELECTROSTATICS */
1022             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1023
1024             cutoff_mask      = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1025
1026             fscal            = felec;
1027
1028             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1029
1030             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1031
1032             /* Calculate temporary vectorial force */
1033             tx               = _mm256_mul_pd(fscal,dx30);
1034             ty               = _mm256_mul_pd(fscal,dy30);
1035             tz               = _mm256_mul_pd(fscal,dz30);
1036
1037             /* Update vectorial force */
1038             fix3             = _mm256_add_pd(fix3,tx);
1039             fiy3             = _mm256_add_pd(fiy3,ty);
1040             fiz3             = _mm256_add_pd(fiz3,tz);
1041
1042             fjx0             = _mm256_add_pd(fjx0,tx);
1043             fjy0             = _mm256_add_pd(fjy0,ty);
1044             fjz0             = _mm256_add_pd(fjz0,tz);
1045
1046             }
1047
1048             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1049             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1050             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1051             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1052
1053             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1054
1055             /* Inner loop uses 93 flops */
1056         }
1057
1058         /* End of innermost loop */
1059
1060         gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1061                                                  f+i_coord_offset+DIM,fshift+i_shift_offset);
1062
1063         /* Increment number of inner iterations */
1064         inneriter                  += j_index_end - j_index_start;
1065
1066         /* Outer loop uses 18 flops */
1067     }
1068
1069     /* Increment number of outer iterations */
1070     outeriter        += nri;
1071
1072     /* Update outer/inner flops */
1073
1074     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*93);
1075 }