src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRF_VdwNone_GeomW3P1_avx_256_single.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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single 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_single.h"
  50 #include "kernelutil_x86_avx_256_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_avx_256_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            None
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_avx_256_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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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              jnrE,jnrF,jnrG,jnrH;
  78     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  79     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  80     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  81     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  82     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  83     real             rcutoff_scalar;
  84     real             *shiftvec,*fshift,*x,*f;
  85     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  86     real             scratch[4*DIM];
  87     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  88     real *           vdwioffsetptr0;
  89     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  90     real *           vdwioffsetptr1;
  91     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  92     real *           vdwioffsetptr2;
  93     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  94     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  95     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  96     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  97     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  99     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 100     real             *charge;
 101     __m256           dummy_mask,cutoff_mask;
 102     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 103     __m256           one     = _mm256_set1_ps(1.0);
 104     __m256           two     = _mm256_set1_ps(2.0);
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = _mm256_set1_ps(fr->epsfac);
 117     charge           = mdatoms->chargeA;
 118     krf              = _mm256_set1_ps(fr->ic->k_rf);
 119     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 120     crf              = _mm256_set1_ps(fr->ic->c_rf);
 121
 122     /* Setup water-specific parameters */
 123     inr              = nlist->iinr[0];
 124     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 125     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 126     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 127
 128     /* Avoid stupid compiler warnings */
 129     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 130     j_coord_offsetA = 0;
 131     j_coord_offsetB = 0;
 132     j_coord_offsetC = 0;
 133     j_coord_offsetD = 0;
 134     j_coord_offsetE = 0;
 135     j_coord_offsetF = 0;
 136     j_coord_offsetG = 0;
 137     j_coord_offsetH = 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_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 163                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 164
 165         fix0             = _mm256_setzero_ps();
 166         fiy0             = _mm256_setzero_ps();
 167         fiz0             = _mm256_setzero_ps();
 168         fix1             = _mm256_setzero_ps();
 169         fiy1             = _mm256_setzero_ps();
 170         fiz1             = _mm256_setzero_ps();
 171         fix2             = _mm256_setzero_ps();
 172         fiy2             = _mm256_setzero_ps();
 173         fiz2             = _mm256_setzero_ps();
 174
 175         /* Reset potential sums */
 176         velecsum         = _mm256_setzero_ps();
 177
 178         /* Start inner kernel loop */
 179         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 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             jnrE             = jjnr[jidx+4];
 188             jnrF             = jjnr[jidx+5];
 189             jnrG             = jjnr[jidx+6];
 190             jnrH             = jjnr[jidx+7];
 191             j_coord_offsetA  = DIM*jnrA;
 192             j_coord_offsetB  = DIM*jnrB;
 193             j_coord_offsetC  = DIM*jnrC;
 194             j_coord_offsetD  = DIM*jnrD;
 195             j_coord_offsetE  = DIM*jnrE;
 196             j_coord_offsetF  = DIM*jnrF;
 197             j_coord_offsetG  = DIM*jnrG;
 198             j_coord_offsetH  = DIM*jnrH;
 199
 200             /* load j atom coordinates */
 201             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 202                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 203                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 204                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 205                                                  &jx0,&jy0,&jz0);
 206
 207             /* Calculate displacement vector */
 208             dx00             = _mm256_sub_ps(ix0,jx0);
 209             dy00             = _mm256_sub_ps(iy0,jy0);
 210             dz00             = _mm256_sub_ps(iz0,jz0);
 211             dx10             = _mm256_sub_ps(ix1,jx0);
 212             dy10             = _mm256_sub_ps(iy1,jy0);
 213             dz10             = _mm256_sub_ps(iz1,jz0);
 214             dx20             = _mm256_sub_ps(ix2,jx0);
 215             dy20             = _mm256_sub_ps(iy2,jy0);
 216             dz20             = _mm256_sub_ps(iz2,jz0);
 217
 218             /* Calculate squared distance and things based on it */
 219             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 220             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 221             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 222
 223             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 224             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 225             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 226
 227             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 228             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 229             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 230
 231             /* Load parameters for j particles */
 232             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 233                                                                  charge+jnrC+0,charge+jnrD+0,
 234                                                                  charge+jnrE+0,charge+jnrF+0,
 235                                                                  charge+jnrG+0,charge+jnrH+0);
 236
 237             fjx0             = _mm256_setzero_ps();
 238             fjy0             = _mm256_setzero_ps();
 239             fjz0             = _mm256_setzero_ps();
 240
 241             /**************************
 242              * CALCULATE INTERACTIONS *
 243              **************************/
 244
 245             /* Compute parameters for interactions between i and j atoms */
 246             qq00             = _mm256_mul_ps(iq0,jq0);
 247
 248             /* REACTION-FIELD ELECTROSTATICS */
 249             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 250             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 251
 252             /* Update potential sum for this i atom from the interaction with this j atom. */
 253             velecsum         = _mm256_add_ps(velecsum,velec);
 254
 255             fscal            = felec;
 256
 257             /* Calculate temporary vectorial force */
 258             tx               = _mm256_mul_ps(fscal,dx00);
 259             ty               = _mm256_mul_ps(fscal,dy00);
 260             tz               = _mm256_mul_ps(fscal,dz00);
 261
 262             /* Update vectorial force */
 263             fix0             = _mm256_add_ps(fix0,tx);
 264             fiy0             = _mm256_add_ps(fiy0,ty);
 265             fiz0             = _mm256_add_ps(fiz0,tz);
 266
 267             fjx0             = _mm256_add_ps(fjx0,tx);
 268             fjy0             = _mm256_add_ps(fjy0,ty);
 269             fjz0             = _mm256_add_ps(fjz0,tz);
 270
 271             /**************************
 272              * CALCULATE INTERACTIONS *
 273              **************************/
 274
 275             /* Compute parameters for interactions between i and j atoms */
 276             qq10             = _mm256_mul_ps(iq1,jq0);
 277
 278             /* REACTION-FIELD ELECTROSTATICS */
 279             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 280             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 281
 282             /* Update potential sum for this i atom from the interaction with this j atom. */
 283             velecsum         = _mm256_add_ps(velecsum,velec);
 284
 285             fscal            = felec;
 286
 287             /* Calculate temporary vectorial force */
 288             tx               = _mm256_mul_ps(fscal,dx10);
 289             ty               = _mm256_mul_ps(fscal,dy10);
 290             tz               = _mm256_mul_ps(fscal,dz10);
 291
 292             /* Update vectorial force */
 293             fix1             = _mm256_add_ps(fix1,tx);
 294             fiy1             = _mm256_add_ps(fiy1,ty);
 295             fiz1             = _mm256_add_ps(fiz1,tz);
 296
 297             fjx0             = _mm256_add_ps(fjx0,tx);
 298             fjy0             = _mm256_add_ps(fjy0,ty);
 299             fjz0             = _mm256_add_ps(fjz0,tz);
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             /* Compute parameters for interactions between i and j atoms */
 306             qq20             = _mm256_mul_ps(iq2,jq0);
 307
 308             /* REACTION-FIELD ELECTROSTATICS */
 309             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 310             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 311
 312             /* Update potential sum for this i atom from the interaction with this j atom. */
 313             velecsum         = _mm256_add_ps(velecsum,velec);
 314
 315             fscal            = felec;
 316
 317             /* Calculate temporary vectorial force */
 318             tx               = _mm256_mul_ps(fscal,dx20);
 319             ty               = _mm256_mul_ps(fscal,dy20);
 320             tz               = _mm256_mul_ps(fscal,dz20);
 321
 322             /* Update vectorial force */
 323             fix2             = _mm256_add_ps(fix2,tx);
 324             fiy2             = _mm256_add_ps(fiy2,ty);
 325             fiz2             = _mm256_add_ps(fiz2,tz);
 326
 327             fjx0             = _mm256_add_ps(fjx0,tx);
 328             fjy0             = _mm256_add_ps(fjy0,ty);
 329             fjz0             = _mm256_add_ps(fjz0,tz);
 330
 331             fjptrA             = f+j_coord_offsetA;
 332             fjptrB             = f+j_coord_offsetB;
 333             fjptrC             = f+j_coord_offsetC;
 334             fjptrD             = f+j_coord_offsetD;
 335             fjptrE             = f+j_coord_offsetE;
 336             fjptrF             = f+j_coord_offsetF;
 337             fjptrG             = f+j_coord_offsetG;
 338             fjptrH             = f+j_coord_offsetH;
 339
 340             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 341
 342             /* Inner loop uses 99 flops */
 343         }
 344
 345         if(jidx<j_index_end)
 346         {
 347
 348             /* Get j neighbor index, and coordinate index */
 349             jnrlistA         = jjnr[jidx];
 350             jnrlistB         = jjnr[jidx+1];
 351             jnrlistC         = jjnr[jidx+2];
 352             jnrlistD         = jjnr[jidx+3];
 353             jnrlistE         = jjnr[jidx+4];
 354             jnrlistF         = jjnr[jidx+5];
 355             jnrlistG         = jjnr[jidx+6];
 356             jnrlistH         = jjnr[jidx+7];
 357             /* Sign of each element will be negative for non-real atoms.
 358              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 359              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 360              */
 361             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 362                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 363
 364             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 365             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 366             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 367             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 368             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 369             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 370             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 371             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 372             j_coord_offsetA  = DIM*jnrA;
 373             j_coord_offsetB  = DIM*jnrB;
 374             j_coord_offsetC  = DIM*jnrC;
 375             j_coord_offsetD  = DIM*jnrD;
 376             j_coord_offsetE  = DIM*jnrE;
 377             j_coord_offsetF  = DIM*jnrF;
 378             j_coord_offsetG  = DIM*jnrG;
 379             j_coord_offsetH  = DIM*jnrH;
 380
 381             /* load j atom coordinates */
 382             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 383                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 384                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 385                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 386                                                  &jx0,&jy0,&jz0);
 387
 388             /* Calculate displacement vector */
 389             dx00             = _mm256_sub_ps(ix0,jx0);
 390             dy00             = _mm256_sub_ps(iy0,jy0);
 391             dz00             = _mm256_sub_ps(iz0,jz0);
 392             dx10             = _mm256_sub_ps(ix1,jx0);
 393             dy10             = _mm256_sub_ps(iy1,jy0);
 394             dz10             = _mm256_sub_ps(iz1,jz0);
 395             dx20             = _mm256_sub_ps(ix2,jx0);
 396             dy20             = _mm256_sub_ps(iy2,jy0);
 397             dz20             = _mm256_sub_ps(iz2,jz0);
 398
 399             /* Calculate squared distance and things based on it */
 400             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 401             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 402             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 403
 404             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 405             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 406             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 407
 408             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 409             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 410             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 411
 412             /* Load parameters for j particles */
 413             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 414                                                                  charge+jnrC+0,charge+jnrD+0,
 415                                                                  charge+jnrE+0,charge+jnrF+0,
 416                                                                  charge+jnrG+0,charge+jnrH+0);
 417
 418             fjx0             = _mm256_setzero_ps();
 419             fjy0             = _mm256_setzero_ps();
 420             fjz0             = _mm256_setzero_ps();
 421
 422             /**************************
 423              * CALCULATE INTERACTIONS *
 424              **************************/
 425
 426             /* Compute parameters for interactions between i and j atoms */
 427             qq00             = _mm256_mul_ps(iq0,jq0);
 428
 429             /* REACTION-FIELD ELECTROSTATICS */
 430             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 431             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 432
 433             /* Update potential sum for this i atom from the interaction with this j atom. */
 434             velec            = _mm256_andnot_ps(dummy_mask,velec);
 435             velecsum         = _mm256_add_ps(velecsum,velec);
 436
 437             fscal            = felec;
 438
 439             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 440
 441             /* Calculate temporary vectorial force */
 442             tx               = _mm256_mul_ps(fscal,dx00);
 443             ty               = _mm256_mul_ps(fscal,dy00);
 444             tz               = _mm256_mul_ps(fscal,dz00);
 445
 446             /* Update vectorial force */
 447             fix0             = _mm256_add_ps(fix0,tx);
 448             fiy0             = _mm256_add_ps(fiy0,ty);
 449             fiz0             = _mm256_add_ps(fiz0,tz);
 450
 451             fjx0             = _mm256_add_ps(fjx0,tx);
 452             fjy0             = _mm256_add_ps(fjy0,ty);
 453             fjz0             = _mm256_add_ps(fjz0,tz);
 454
 455             /**************************
 456              * CALCULATE INTERACTIONS *
 457              **************************/
 458
 459             /* Compute parameters for interactions between i and j atoms */
 460             qq10             = _mm256_mul_ps(iq1,jq0);
 461
 462             /* REACTION-FIELD ELECTROSTATICS */
 463             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 464             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 465
 466             /* Update potential sum for this i atom from the interaction with this j atom. */
 467             velec            = _mm256_andnot_ps(dummy_mask,velec);
 468             velecsum         = _mm256_add_ps(velecsum,velec);
 469
 470             fscal            = felec;
 471
 472             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 473
 474             /* Calculate temporary vectorial force */
 475             tx               = _mm256_mul_ps(fscal,dx10);
 476             ty               = _mm256_mul_ps(fscal,dy10);
 477             tz               = _mm256_mul_ps(fscal,dz10);
 478
 479             /* Update vectorial force */
 480             fix1             = _mm256_add_ps(fix1,tx);
 481             fiy1             = _mm256_add_ps(fiy1,ty);
 482             fiz1             = _mm256_add_ps(fiz1,tz);
 483
 484             fjx0             = _mm256_add_ps(fjx0,tx);
 485             fjy0             = _mm256_add_ps(fjy0,ty);
 486             fjz0             = _mm256_add_ps(fjz0,tz);
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             /* Compute parameters for interactions between i and j atoms */
 493             qq20             = _mm256_mul_ps(iq2,jq0);
 494
 495             /* REACTION-FIELD ELECTROSTATICS */
 496             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 497             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 498
 499             /* Update potential sum for this i atom from the interaction with this j atom. */
 500             velec            = _mm256_andnot_ps(dummy_mask,velec);
 501             velecsum         = _mm256_add_ps(velecsum,velec);
 502
 503             fscal            = felec;
 504
 505             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 506
 507             /* Calculate temporary vectorial force */
 508             tx               = _mm256_mul_ps(fscal,dx20);
 509             ty               = _mm256_mul_ps(fscal,dy20);
 510             tz               = _mm256_mul_ps(fscal,dz20);
 511
 512             /* Update vectorial force */
 513             fix2             = _mm256_add_ps(fix2,tx);
 514             fiy2             = _mm256_add_ps(fiy2,ty);
 515             fiz2             = _mm256_add_ps(fiz2,tz);
 516
 517             fjx0             = _mm256_add_ps(fjx0,tx);
 518             fjy0             = _mm256_add_ps(fjy0,ty);
 519             fjz0             = _mm256_add_ps(fjz0,tz);
 520
 521             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 522             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 523             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 524             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 525             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 526             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 527             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 528             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 529
 530             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 531
 532             /* Inner loop uses 99 flops */
 533         }
 534
 535         /* End of innermost loop */
 536
 537         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 538                                                  f+i_coord_offset,fshift+i_shift_offset);
 539
 540         ggid                        = gid[iidx];
 541         /* Update potential energies */
 542         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 543
 544         /* Increment number of inner iterations */
 545         inneriter                  += j_index_end - j_index_start;
 546
 547         /* Outer loop uses 19 flops */
 548     }
 549
 550     /* Increment number of outer iterations */
 551     outeriter        += nri;
 552
 553     /* Update outer/inner flops */
 554
 555     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*99);
 556 }
 557 /*
 558  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_F_avx_256_single
 559  * Electrostatics interaction: ReactionField
 560  * VdW interaction:            None
 561  * Geometry:                   Water3-Particle
 562  * Calculate force/pot:        Force
 563  */
 564 void
 565 nb_kernel_ElecRF_VdwNone_GeomW3P1_F_avx_256_single
 566                     (t_nblist                    * gmx_restrict       nlist,
 567                      rvec                        * gmx_restrict          xx,
 568                      rvec                        * gmx_restrict          ff,
 569                      t_forcerec                  * gmx_restrict          fr,
 570                      t_mdatoms                   * gmx_restrict     mdatoms,
 571                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 572                      t_nrnb                      * gmx_restrict        nrnb)
 573 {
 574     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 575      * just 0 for non-waters.
 576      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 577      * jnr indices corresponding to data put in the four positions in the SIMD register.
 578      */
 579     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 580     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 581     int              jnrA,jnrB,jnrC,jnrD;
 582     int              jnrE,jnrF,jnrG,jnrH;
 583     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 584     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 585     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 586     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 587     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 588     real             rcutoff_scalar;
 589     real             *shiftvec,*fshift,*x,*f;
 590     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 591     real             scratch[4*DIM];
 592     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 593     real *           vdwioffsetptr0;
 594     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 595     real *           vdwioffsetptr1;
 596     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 597     real *           vdwioffsetptr2;
 598     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 599     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 600     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 601     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 602     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 603     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 604     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 605     real             *charge;
 606     __m256           dummy_mask,cutoff_mask;
 607     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 608     __m256           one     = _mm256_set1_ps(1.0);
 609     __m256           two     = _mm256_set1_ps(2.0);
 610     x                = xx[0];
 611     f                = ff[0];
 612
 613     nri              = nlist->nri;
 614     iinr             = nlist->iinr;
 615     jindex           = nlist->jindex;
 616     jjnr             = nlist->jjnr;
 617     shiftidx         = nlist->shift;
 618     gid              = nlist->gid;
 619     shiftvec         = fr->shift_vec[0];
 620     fshift           = fr->fshift[0];
 621     facel            = _mm256_set1_ps(fr->epsfac);
 622     charge           = mdatoms->chargeA;
 623     krf              = _mm256_set1_ps(fr->ic->k_rf);
 624     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 625     crf              = _mm256_set1_ps(fr->ic->c_rf);
 626
 627     /* Setup water-specific parameters */
 628     inr              = nlist->iinr[0];
 629     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 630     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 631     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 632
 633     /* Avoid stupid compiler warnings */
 634     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 635     j_coord_offsetA = 0;
 636     j_coord_offsetB = 0;
 637     j_coord_offsetC = 0;
 638     j_coord_offsetD = 0;
 639     j_coord_offsetE = 0;
 640     j_coord_offsetF = 0;
 641     j_coord_offsetG = 0;
 642     j_coord_offsetH = 0;
 643
 644     outeriter        = 0;
 645     inneriter        = 0;
 646
 647     for(iidx=0;iidx<4*DIM;iidx++)
 648     {
 649         scratch[iidx] = 0.0;
 650     }
 651
 652     /* Start outer loop over neighborlists */
 653     for(iidx=0; iidx<nri; iidx++)
 654     {
 655         /* Load shift vector for this list */
 656         i_shift_offset   = DIM*shiftidx[iidx];
 657
 658         /* Load limits for loop over neighbors */
 659         j_index_start    = jindex[iidx];
 660         j_index_end      = jindex[iidx+1];
 661
 662         /* Get outer coordinate index */
 663         inr              = iinr[iidx];
 664         i_coord_offset   = DIM*inr;
 665
 666         /* Load i particle coords and add shift vector */
 667         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 668                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 669
 670         fix0             = _mm256_setzero_ps();
 671         fiy0             = _mm256_setzero_ps();
 672         fiz0             = _mm256_setzero_ps();
 673         fix1             = _mm256_setzero_ps();
 674         fiy1             = _mm256_setzero_ps();
 675         fiz1             = _mm256_setzero_ps();
 676         fix2             = _mm256_setzero_ps();
 677         fiy2             = _mm256_setzero_ps();
 678         fiz2             = _mm256_setzero_ps();
 679
 680         /* Start inner kernel loop */
 681         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 682         {
 683
 684             /* Get j neighbor index, and coordinate index */
 685             jnrA             = jjnr[jidx];
 686             jnrB             = jjnr[jidx+1];
 687             jnrC             = jjnr[jidx+2];
 688             jnrD             = jjnr[jidx+3];
 689             jnrE             = jjnr[jidx+4];
 690             jnrF             = jjnr[jidx+5];
 691             jnrG             = jjnr[jidx+6];
 692             jnrH             = jjnr[jidx+7];
 693             j_coord_offsetA  = DIM*jnrA;
 694             j_coord_offsetB  = DIM*jnrB;
 695             j_coord_offsetC  = DIM*jnrC;
 696             j_coord_offsetD  = DIM*jnrD;
 697             j_coord_offsetE  = DIM*jnrE;
 698             j_coord_offsetF  = DIM*jnrF;
 699             j_coord_offsetG  = DIM*jnrG;
 700             j_coord_offsetH  = DIM*jnrH;
 701
 702             /* load j atom coordinates */
 703             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 704                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 705                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 706                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 707                                                  &jx0,&jy0,&jz0);
 708
 709             /* Calculate displacement vector */
 710             dx00             = _mm256_sub_ps(ix0,jx0);
 711             dy00             = _mm256_sub_ps(iy0,jy0);
 712             dz00             = _mm256_sub_ps(iz0,jz0);
 713             dx10             = _mm256_sub_ps(ix1,jx0);
 714             dy10             = _mm256_sub_ps(iy1,jy0);
 715             dz10             = _mm256_sub_ps(iz1,jz0);
 716             dx20             = _mm256_sub_ps(ix2,jx0);
 717             dy20             = _mm256_sub_ps(iy2,jy0);
 718             dz20             = _mm256_sub_ps(iz2,jz0);
 719
 720             /* Calculate squared distance and things based on it */
 721             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 722             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 723             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 724
 725             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 726             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 727             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 728
 729             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 730             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 731             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 732
 733             /* Load parameters for j particles */
 734             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 735                                                                  charge+jnrC+0,charge+jnrD+0,
 736                                                                  charge+jnrE+0,charge+jnrF+0,
 737                                                                  charge+jnrG+0,charge+jnrH+0);
 738
 739             fjx0             = _mm256_setzero_ps();
 740             fjy0             = _mm256_setzero_ps();
 741             fjz0             = _mm256_setzero_ps();
 742
 743             /**************************
 744              * CALCULATE INTERACTIONS *
 745              **************************/
 746
 747             /* Compute parameters for interactions between i and j atoms */
 748             qq00             = _mm256_mul_ps(iq0,jq0);
 749
 750             /* REACTION-FIELD ELECTROSTATICS */
 751             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 752
 753             fscal            = felec;
 754
 755             /* Calculate temporary vectorial force */
 756             tx               = _mm256_mul_ps(fscal,dx00);
 757             ty               = _mm256_mul_ps(fscal,dy00);
 758             tz               = _mm256_mul_ps(fscal,dz00);
 759
 760             /* Update vectorial force */
 761             fix0             = _mm256_add_ps(fix0,tx);
 762             fiy0             = _mm256_add_ps(fiy0,ty);
 763             fiz0             = _mm256_add_ps(fiz0,tz);
 764
 765             fjx0             = _mm256_add_ps(fjx0,tx);
 766             fjy0             = _mm256_add_ps(fjy0,ty);
 767             fjz0             = _mm256_add_ps(fjz0,tz);
 768
 769             /**************************
 770              * CALCULATE INTERACTIONS *
 771              **************************/
 772
 773             /* Compute parameters for interactions between i and j atoms */
 774             qq10             = _mm256_mul_ps(iq1,jq0);
 775
 776             /* REACTION-FIELD ELECTROSTATICS */
 777             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 778
 779             fscal            = felec;
 780
 781             /* Calculate temporary vectorial force */
 782             tx               = _mm256_mul_ps(fscal,dx10);
 783             ty               = _mm256_mul_ps(fscal,dy10);
 784             tz               = _mm256_mul_ps(fscal,dz10);
 785
 786             /* Update vectorial force */
 787             fix1             = _mm256_add_ps(fix1,tx);
 788             fiy1             = _mm256_add_ps(fiy1,ty);
 789             fiz1             = _mm256_add_ps(fiz1,tz);
 790
 791             fjx0             = _mm256_add_ps(fjx0,tx);
 792             fjy0             = _mm256_add_ps(fjy0,ty);
 793             fjz0             = _mm256_add_ps(fjz0,tz);
 794
 795             /**************************
 796              * CALCULATE INTERACTIONS *
 797              **************************/
 798
 799             /* Compute parameters for interactions between i and j atoms */
 800             qq20             = _mm256_mul_ps(iq2,jq0);
 801
 802             /* REACTION-FIELD ELECTROSTATICS */
 803             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 804
 805             fscal            = felec;
 806
 807             /* Calculate temporary vectorial force */
 808             tx               = _mm256_mul_ps(fscal,dx20);
 809             ty               = _mm256_mul_ps(fscal,dy20);
 810             tz               = _mm256_mul_ps(fscal,dz20);
 811
 812             /* Update vectorial force */
 813             fix2             = _mm256_add_ps(fix2,tx);
 814             fiy2             = _mm256_add_ps(fiy2,ty);
 815             fiz2             = _mm256_add_ps(fiz2,tz);
 816
 817             fjx0             = _mm256_add_ps(fjx0,tx);
 818             fjy0             = _mm256_add_ps(fjy0,ty);
 819             fjz0             = _mm256_add_ps(fjz0,tz);
 820
 821             fjptrA             = f+j_coord_offsetA;
 822             fjptrB             = f+j_coord_offsetB;
 823             fjptrC             = f+j_coord_offsetC;
 824             fjptrD             = f+j_coord_offsetD;
 825             fjptrE             = f+j_coord_offsetE;
 826             fjptrF             = f+j_coord_offsetF;
 827             fjptrG             = f+j_coord_offsetG;
 828             fjptrH             = f+j_coord_offsetH;
 829
 830             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 831
 832             /* Inner loop uses 84 flops */
 833         }
 834
 835         if(jidx<j_index_end)
 836         {
 837
 838             /* Get j neighbor index, and coordinate index */
 839             jnrlistA         = jjnr[jidx];
 840             jnrlistB         = jjnr[jidx+1];
 841             jnrlistC         = jjnr[jidx+2];
 842             jnrlistD         = jjnr[jidx+3];
 843             jnrlistE         = jjnr[jidx+4];
 844             jnrlistF         = jjnr[jidx+5];
 845             jnrlistG         = jjnr[jidx+6];
 846             jnrlistH         = jjnr[jidx+7];
 847             /* Sign of each element will be negative for non-real atoms.
 848              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 849              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 850              */
 851             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 852                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 853
 854             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 855             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 856             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 857             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 858             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 859             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 860             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 861             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 862             j_coord_offsetA  = DIM*jnrA;
 863             j_coord_offsetB  = DIM*jnrB;
 864             j_coord_offsetC  = DIM*jnrC;
 865             j_coord_offsetD  = DIM*jnrD;
 866             j_coord_offsetE  = DIM*jnrE;
 867             j_coord_offsetF  = DIM*jnrF;
 868             j_coord_offsetG  = DIM*jnrG;
 869             j_coord_offsetH  = DIM*jnrH;
 870
 871             /* load j atom coordinates */
 872             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 873                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 874                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 875                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 876                                                  &jx0,&jy0,&jz0);
 877
 878             /* Calculate displacement vector */
 879             dx00             = _mm256_sub_ps(ix0,jx0);
 880             dy00             = _mm256_sub_ps(iy0,jy0);
 881             dz00             = _mm256_sub_ps(iz0,jz0);
 882             dx10             = _mm256_sub_ps(ix1,jx0);
 883             dy10             = _mm256_sub_ps(iy1,jy0);
 884             dz10             = _mm256_sub_ps(iz1,jz0);
 885             dx20             = _mm256_sub_ps(ix2,jx0);
 886             dy20             = _mm256_sub_ps(iy2,jy0);
 887             dz20             = _mm256_sub_ps(iz2,jz0);
 888
 889             /* Calculate squared distance and things based on it */
 890             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 891             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 892             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 893
 894             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 895             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 896             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 897
 898             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 899             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 900             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 901
 902             /* Load parameters for j particles */
 903             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 904                                                                  charge+jnrC+0,charge+jnrD+0,
 905                                                                  charge+jnrE+0,charge+jnrF+0,
 906                                                                  charge+jnrG+0,charge+jnrH+0);
 907
 908             fjx0             = _mm256_setzero_ps();
 909             fjy0             = _mm256_setzero_ps();
 910             fjz0             = _mm256_setzero_ps();
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             /* Compute parameters for interactions between i and j atoms */
 917             qq00             = _mm256_mul_ps(iq0,jq0);
 918
 919             /* REACTION-FIELD ELECTROSTATICS */
 920             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 921
 922             fscal            = felec;
 923
 924             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 925
 926             /* Calculate temporary vectorial force */
 927             tx               = _mm256_mul_ps(fscal,dx00);
 928             ty               = _mm256_mul_ps(fscal,dy00);
 929             tz               = _mm256_mul_ps(fscal,dz00);
 930
 931             /* Update vectorial force */
 932             fix0             = _mm256_add_ps(fix0,tx);
 933             fiy0             = _mm256_add_ps(fiy0,ty);
 934             fiz0             = _mm256_add_ps(fiz0,tz);
 935
 936             fjx0             = _mm256_add_ps(fjx0,tx);
 937             fjy0             = _mm256_add_ps(fjy0,ty);
 938             fjz0             = _mm256_add_ps(fjz0,tz);
 939
 940             /**************************
 941              * CALCULATE INTERACTIONS *
 942              **************************/
 943
 944             /* Compute parameters for interactions between i and j atoms */
 945             qq10             = _mm256_mul_ps(iq1,jq0);
 946
 947             /* REACTION-FIELD ELECTROSTATICS */
 948             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 949
 950             fscal            = felec;
 951
 952             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 953
 954             /* Calculate temporary vectorial force */
 955             tx               = _mm256_mul_ps(fscal,dx10);
 956             ty               = _mm256_mul_ps(fscal,dy10);
 957             tz               = _mm256_mul_ps(fscal,dz10);
 958
 959             /* Update vectorial force */
 960             fix1             = _mm256_add_ps(fix1,tx);
 961             fiy1             = _mm256_add_ps(fiy1,ty);
 962             fiz1             = _mm256_add_ps(fiz1,tz);
 963
 964             fjx0             = _mm256_add_ps(fjx0,tx);
 965             fjy0             = _mm256_add_ps(fjy0,ty);
 966             fjz0             = _mm256_add_ps(fjz0,tz);
 967
 968             /**************************
 969              * CALCULATE INTERACTIONS *
 970              **************************/
 971
 972             /* Compute parameters for interactions between i and j atoms */
 973             qq20             = _mm256_mul_ps(iq2,jq0);
 974
 975             /* REACTION-FIELD ELECTROSTATICS */
 976             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 977
 978             fscal            = felec;
 979
 980             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 981
 982             /* Calculate temporary vectorial force */
 983             tx               = _mm256_mul_ps(fscal,dx20);
 984             ty               = _mm256_mul_ps(fscal,dy20);
 985             tz               = _mm256_mul_ps(fscal,dz20);
 986
 987             /* Update vectorial force */
 988             fix2             = _mm256_add_ps(fix2,tx);
 989             fiy2             = _mm256_add_ps(fiy2,ty);
 990             fiz2             = _mm256_add_ps(fiz2,tz);
 991
 992             fjx0             = _mm256_add_ps(fjx0,tx);
 993             fjy0             = _mm256_add_ps(fjy0,ty);
 994             fjz0             = _mm256_add_ps(fjz0,tz);
 995
 996             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 997             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 998             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 999             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1000             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1001             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1002             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1003             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1004
1005             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1006
1007             /* Inner loop uses 84 flops */
1008         }
1009
1010         /* End of innermost loop */
1011
1012         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1013                                                  f+i_coord_offset,fshift+i_shift_offset);
1014
1015         /* Increment number of inner iterations */
1016         inneriter                  += j_index_end - j_index_start;
1017
1018         /* Outer loop uses 18 flops */
1019     }
1020
1021     /* Increment number of outer iterations */
1022     outeriter        += nri;
1023
1024     /* Update outer/inner flops */
1025
1026     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*84);
1027 }