src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRF_VdwNone_GeomW3W3_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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  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_avx_256_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            None
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_avx_256_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrE,jnrF,jnrG,jnrH;
  76     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  77     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  84     real             scratch[4*DIM];
  85     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     real *           vdwioffsetptr1;
  89     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  90     real *           vdwioffsetptr2;
  91     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  92     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  93     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  94     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  95     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  96     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  97     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  98     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  99     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 100     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 101     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 102     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 103     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 104     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 105     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 106     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 107     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 108     real             *charge;
 109     __m256           dummy_mask,cutoff_mask;
 110     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 111     __m256           one     = _mm256_set1_ps(1.0);
 112     __m256           two     = _mm256_set1_ps(2.0);
 113     x                = xx[0];
 114     f                = ff[0];
 115
 116     nri              = nlist->nri;
 117     iinr             = nlist->iinr;
 118     jindex           = nlist->jindex;
 119     jjnr             = nlist->jjnr;
 120     shiftidx         = nlist->shift;
 121     gid              = nlist->gid;
 122     shiftvec         = fr->shift_vec[0];
 123     fshift           = fr->fshift[0];
 124     facel            = _mm256_set1_ps(fr->epsfac);
 125     charge           = mdatoms->chargeA;
 126     krf              = _mm256_set1_ps(fr->ic->k_rf);
 127     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 128     crf              = _mm256_set1_ps(fr->ic->c_rf);
 129
 130     /* Setup water-specific parameters */
 131     inr              = nlist->iinr[0];
 132     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 133     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 134     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 135
 136     jq0              = _mm256_set1_ps(charge[inr+0]);
 137     jq1              = _mm256_set1_ps(charge[inr+1]);
 138     jq2              = _mm256_set1_ps(charge[inr+2]);
 139     qq00             = _mm256_mul_ps(iq0,jq0);
 140     qq01             = _mm256_mul_ps(iq0,jq1);
 141     qq02             = _mm256_mul_ps(iq0,jq2);
 142     qq10             = _mm256_mul_ps(iq1,jq0);
 143     qq11             = _mm256_mul_ps(iq1,jq1);
 144     qq12             = _mm256_mul_ps(iq1,jq2);
 145     qq20             = _mm256_mul_ps(iq2,jq0);
 146     qq21             = _mm256_mul_ps(iq2,jq1);
 147     qq22             = _mm256_mul_ps(iq2,jq2);
 148
 149     /* Avoid stupid compiler warnings */
 150     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 151     j_coord_offsetA = 0;
 152     j_coord_offsetB = 0;
 153     j_coord_offsetC = 0;
 154     j_coord_offsetD = 0;
 155     j_coord_offsetE = 0;
 156     j_coord_offsetF = 0;
 157     j_coord_offsetG = 0;
 158     j_coord_offsetH = 0;
 159
 160     outeriter        = 0;
 161     inneriter        = 0;
 162
 163     for(iidx=0;iidx<4*DIM;iidx++)
 164     {
 165         scratch[iidx] = 0.0;
 166     }
 167
 168     /* Start outer loop over neighborlists */
 169     for(iidx=0; iidx<nri; iidx++)
 170     {
 171         /* Load shift vector for this list */
 172         i_shift_offset   = DIM*shiftidx[iidx];
 173
 174         /* Load limits for loop over neighbors */
 175         j_index_start    = jindex[iidx];
 176         j_index_end      = jindex[iidx+1];
 177
 178         /* Get outer coordinate index */
 179         inr              = iinr[iidx];
 180         i_coord_offset   = DIM*inr;
 181
 182         /* Load i particle coords and add shift vector */
 183         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 184                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 185
 186         fix0             = _mm256_setzero_ps();
 187         fiy0             = _mm256_setzero_ps();
 188         fiz0             = _mm256_setzero_ps();
 189         fix1             = _mm256_setzero_ps();
 190         fiy1             = _mm256_setzero_ps();
 191         fiz1             = _mm256_setzero_ps();
 192         fix2             = _mm256_setzero_ps();
 193         fiy2             = _mm256_setzero_ps();
 194         fiz2             = _mm256_setzero_ps();
 195
 196         /* Reset potential sums */
 197         velecsum         = _mm256_setzero_ps();
 198
 199         /* Start inner kernel loop */
 200         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 201         {
 202
 203             /* Get j neighbor index, and coordinate index */
 204             jnrA             = jjnr[jidx];
 205             jnrB             = jjnr[jidx+1];
 206             jnrC             = jjnr[jidx+2];
 207             jnrD             = jjnr[jidx+3];
 208             jnrE             = jjnr[jidx+4];
 209             jnrF             = jjnr[jidx+5];
 210             jnrG             = jjnr[jidx+6];
 211             jnrH             = jjnr[jidx+7];
 212             j_coord_offsetA  = DIM*jnrA;
 213             j_coord_offsetB  = DIM*jnrB;
 214             j_coord_offsetC  = DIM*jnrC;
 215             j_coord_offsetD  = DIM*jnrD;
 216             j_coord_offsetE  = DIM*jnrE;
 217             j_coord_offsetF  = DIM*jnrF;
 218             j_coord_offsetG  = DIM*jnrG;
 219             j_coord_offsetH  = DIM*jnrH;
 220
 221             /* load j atom coordinates */
 222             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 223                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 224                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 225                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 226                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 227
 228             /* Calculate displacement vector */
 229             dx00             = _mm256_sub_ps(ix0,jx0);
 230             dy00             = _mm256_sub_ps(iy0,jy0);
 231             dz00             = _mm256_sub_ps(iz0,jz0);
 232             dx01             = _mm256_sub_ps(ix0,jx1);
 233             dy01             = _mm256_sub_ps(iy0,jy1);
 234             dz01             = _mm256_sub_ps(iz0,jz1);
 235             dx02             = _mm256_sub_ps(ix0,jx2);
 236             dy02             = _mm256_sub_ps(iy0,jy2);
 237             dz02             = _mm256_sub_ps(iz0,jz2);
 238             dx10             = _mm256_sub_ps(ix1,jx0);
 239             dy10             = _mm256_sub_ps(iy1,jy0);
 240             dz10             = _mm256_sub_ps(iz1,jz0);
 241             dx11             = _mm256_sub_ps(ix1,jx1);
 242             dy11             = _mm256_sub_ps(iy1,jy1);
 243             dz11             = _mm256_sub_ps(iz1,jz1);
 244             dx12             = _mm256_sub_ps(ix1,jx2);
 245             dy12             = _mm256_sub_ps(iy1,jy2);
 246             dz12             = _mm256_sub_ps(iz1,jz2);
 247             dx20             = _mm256_sub_ps(ix2,jx0);
 248             dy20             = _mm256_sub_ps(iy2,jy0);
 249             dz20             = _mm256_sub_ps(iz2,jz0);
 250             dx21             = _mm256_sub_ps(ix2,jx1);
 251             dy21             = _mm256_sub_ps(iy2,jy1);
 252             dz21             = _mm256_sub_ps(iz2,jz1);
 253             dx22             = _mm256_sub_ps(ix2,jx2);
 254             dy22             = _mm256_sub_ps(iy2,jy2);
 255             dz22             = _mm256_sub_ps(iz2,jz2);
 256
 257             /* Calculate squared distance and things based on it */
 258             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 259             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 260             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 261             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 262             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 263             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 264             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 265             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 266             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 267
 268             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 269             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 270             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 271             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 272             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 273             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 274             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 275             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 276             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 277
 278             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 279             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 280             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 281             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 282             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 283             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 284             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 285             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 286             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 287
 288             fjx0             = _mm256_setzero_ps();
 289             fjy0             = _mm256_setzero_ps();
 290             fjz0             = _mm256_setzero_ps();
 291             fjx1             = _mm256_setzero_ps();
 292             fjy1             = _mm256_setzero_ps();
 293             fjz1             = _mm256_setzero_ps();
 294             fjx2             = _mm256_setzero_ps();
 295             fjy2             = _mm256_setzero_ps();
 296             fjz2             = _mm256_setzero_ps();
 297
 298             /**************************
 299              * CALCULATE INTERACTIONS *
 300              **************************/
 301
 302             /* REACTION-FIELD ELECTROSTATICS */
 303             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 304             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 305
 306             /* Update potential sum for this i atom from the interaction with this j atom. */
 307             velecsum         = _mm256_add_ps(velecsum,velec);
 308
 309             fscal            = felec;
 310
 311             /* Calculate temporary vectorial force */
 312             tx               = _mm256_mul_ps(fscal,dx00);
 313             ty               = _mm256_mul_ps(fscal,dy00);
 314             tz               = _mm256_mul_ps(fscal,dz00);
 315
 316             /* Update vectorial force */
 317             fix0             = _mm256_add_ps(fix0,tx);
 318             fiy0             = _mm256_add_ps(fiy0,ty);
 319             fiz0             = _mm256_add_ps(fiz0,tz);
 320
 321             fjx0             = _mm256_add_ps(fjx0,tx);
 322             fjy0             = _mm256_add_ps(fjy0,ty);
 323             fjz0             = _mm256_add_ps(fjz0,tz);
 324
 325             /**************************
 326              * CALCULATE INTERACTIONS *
 327              **************************/
 328
 329             /* REACTION-FIELD ELECTROSTATICS */
 330             velec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
 331             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
 332
 333             /* Update potential sum for this i atom from the interaction with this j atom. */
 334             velecsum         = _mm256_add_ps(velecsum,velec);
 335
 336             fscal            = felec;
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = _mm256_mul_ps(fscal,dx01);
 340             ty               = _mm256_mul_ps(fscal,dy01);
 341             tz               = _mm256_mul_ps(fscal,dz01);
 342
 343             /* Update vectorial force */
 344             fix0             = _mm256_add_ps(fix0,tx);
 345             fiy0             = _mm256_add_ps(fiy0,ty);
 346             fiz0             = _mm256_add_ps(fiz0,tz);
 347
 348             fjx1             = _mm256_add_ps(fjx1,tx);
 349             fjy1             = _mm256_add_ps(fjy1,ty);
 350             fjz1             = _mm256_add_ps(fjz1,tz);
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             /* REACTION-FIELD ELECTROSTATICS */
 357             velec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
 358             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
 359
 360             /* Update potential sum for this i atom from the interaction with this j atom. */
 361             velecsum         = _mm256_add_ps(velecsum,velec);
 362
 363             fscal            = felec;
 364
 365             /* Calculate temporary vectorial force */
 366             tx               = _mm256_mul_ps(fscal,dx02);
 367             ty               = _mm256_mul_ps(fscal,dy02);
 368             tz               = _mm256_mul_ps(fscal,dz02);
 369
 370             /* Update vectorial force */
 371             fix0             = _mm256_add_ps(fix0,tx);
 372             fiy0             = _mm256_add_ps(fiy0,ty);
 373             fiz0             = _mm256_add_ps(fiz0,tz);
 374
 375             fjx2             = _mm256_add_ps(fjx2,tx);
 376             fjy2             = _mm256_add_ps(fjy2,ty);
 377             fjz2             = _mm256_add_ps(fjz2,tz);
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             /* REACTION-FIELD ELECTROSTATICS */
 384             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 385             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 386
 387             /* Update potential sum for this i atom from the interaction with this j atom. */
 388             velecsum         = _mm256_add_ps(velecsum,velec);
 389
 390             fscal            = felec;
 391
 392             /* Calculate temporary vectorial force */
 393             tx               = _mm256_mul_ps(fscal,dx10);
 394             ty               = _mm256_mul_ps(fscal,dy10);
 395             tz               = _mm256_mul_ps(fscal,dz10);
 396
 397             /* Update vectorial force */
 398             fix1             = _mm256_add_ps(fix1,tx);
 399             fiy1             = _mm256_add_ps(fiy1,ty);
 400             fiz1             = _mm256_add_ps(fiz1,tz);
 401
 402             fjx0             = _mm256_add_ps(fjx0,tx);
 403             fjy0             = _mm256_add_ps(fjy0,ty);
 404             fjz0             = _mm256_add_ps(fjz0,tz);
 405
 406             /**************************
 407              * CALCULATE INTERACTIONS *
 408              **************************/
 409
 410             /* REACTION-FIELD ELECTROSTATICS */
 411             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 412             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 413
 414             /* Update potential sum for this i atom from the interaction with this j atom. */
 415             velecsum         = _mm256_add_ps(velecsum,velec);
 416
 417             fscal            = felec;
 418
 419             /* Calculate temporary vectorial force */
 420             tx               = _mm256_mul_ps(fscal,dx11);
 421             ty               = _mm256_mul_ps(fscal,dy11);
 422             tz               = _mm256_mul_ps(fscal,dz11);
 423
 424             /* Update vectorial force */
 425             fix1             = _mm256_add_ps(fix1,tx);
 426             fiy1             = _mm256_add_ps(fiy1,ty);
 427             fiz1             = _mm256_add_ps(fiz1,tz);
 428
 429             fjx1             = _mm256_add_ps(fjx1,tx);
 430             fjy1             = _mm256_add_ps(fjy1,ty);
 431             fjz1             = _mm256_add_ps(fjz1,tz);
 432
 433             /**************************
 434              * CALCULATE INTERACTIONS *
 435              **************************/
 436
 437             /* REACTION-FIELD ELECTROSTATICS */
 438             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 439             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 440
 441             /* Update potential sum for this i atom from the interaction with this j atom. */
 442             velecsum         = _mm256_add_ps(velecsum,velec);
 443
 444             fscal            = felec;
 445
 446             /* Calculate temporary vectorial force */
 447             tx               = _mm256_mul_ps(fscal,dx12);
 448             ty               = _mm256_mul_ps(fscal,dy12);
 449             tz               = _mm256_mul_ps(fscal,dz12);
 450
 451             /* Update vectorial force */
 452             fix1             = _mm256_add_ps(fix1,tx);
 453             fiy1             = _mm256_add_ps(fiy1,ty);
 454             fiz1             = _mm256_add_ps(fiz1,tz);
 455
 456             fjx2             = _mm256_add_ps(fjx2,tx);
 457             fjy2             = _mm256_add_ps(fjy2,ty);
 458             fjz2             = _mm256_add_ps(fjz2,tz);
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             /* REACTION-FIELD ELECTROSTATICS */
 465             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 466             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 467
 468             /* Update potential sum for this i atom from the interaction with this j atom. */
 469             velecsum         = _mm256_add_ps(velecsum,velec);
 470
 471             fscal            = felec;
 472
 473             /* Calculate temporary vectorial force */
 474             tx               = _mm256_mul_ps(fscal,dx20);
 475             ty               = _mm256_mul_ps(fscal,dy20);
 476             tz               = _mm256_mul_ps(fscal,dz20);
 477
 478             /* Update vectorial force */
 479             fix2             = _mm256_add_ps(fix2,tx);
 480             fiy2             = _mm256_add_ps(fiy2,ty);
 481             fiz2             = _mm256_add_ps(fiz2,tz);
 482
 483             fjx0             = _mm256_add_ps(fjx0,tx);
 484             fjy0             = _mm256_add_ps(fjy0,ty);
 485             fjz0             = _mm256_add_ps(fjz0,tz);
 486
 487             /**************************
 488              * CALCULATE INTERACTIONS *
 489              **************************/
 490
 491             /* REACTION-FIELD ELECTROSTATICS */
 492             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 493             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 494
 495             /* Update potential sum for this i atom from the interaction with this j atom. */
 496             velecsum         = _mm256_add_ps(velecsum,velec);
 497
 498             fscal            = felec;
 499
 500             /* Calculate temporary vectorial force */
 501             tx               = _mm256_mul_ps(fscal,dx21);
 502             ty               = _mm256_mul_ps(fscal,dy21);
 503             tz               = _mm256_mul_ps(fscal,dz21);
 504
 505             /* Update vectorial force */
 506             fix2             = _mm256_add_ps(fix2,tx);
 507             fiy2             = _mm256_add_ps(fiy2,ty);
 508             fiz2             = _mm256_add_ps(fiz2,tz);
 509
 510             fjx1             = _mm256_add_ps(fjx1,tx);
 511             fjy1             = _mm256_add_ps(fjy1,ty);
 512             fjz1             = _mm256_add_ps(fjz1,tz);
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             /* REACTION-FIELD ELECTROSTATICS */
 519             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 520             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 521
 522             /* Update potential sum for this i atom from the interaction with this j atom. */
 523             velecsum         = _mm256_add_ps(velecsum,velec);
 524
 525             fscal            = felec;
 526
 527             /* Calculate temporary vectorial force */
 528             tx               = _mm256_mul_ps(fscal,dx22);
 529             ty               = _mm256_mul_ps(fscal,dy22);
 530             tz               = _mm256_mul_ps(fscal,dz22);
 531
 532             /* Update vectorial force */
 533             fix2             = _mm256_add_ps(fix2,tx);
 534             fiy2             = _mm256_add_ps(fiy2,ty);
 535             fiz2             = _mm256_add_ps(fiz2,tz);
 536
 537             fjx2             = _mm256_add_ps(fjx2,tx);
 538             fjy2             = _mm256_add_ps(fjy2,ty);
 539             fjz2             = _mm256_add_ps(fjz2,tz);
 540
 541             fjptrA             = f+j_coord_offsetA;
 542             fjptrB             = f+j_coord_offsetB;
 543             fjptrC             = f+j_coord_offsetC;
 544             fjptrD             = f+j_coord_offsetD;
 545             fjptrE             = f+j_coord_offsetE;
 546             fjptrF             = f+j_coord_offsetF;
 547             fjptrG             = f+j_coord_offsetG;
 548             fjptrH             = f+j_coord_offsetH;
 549
 550             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 551                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 552
 553             /* Inner loop uses 288 flops */
 554         }
 555
 556         if(jidx<j_index_end)
 557         {
 558
 559             /* Get j neighbor index, and coordinate index */
 560             jnrlistA         = jjnr[jidx];
 561             jnrlistB         = jjnr[jidx+1];
 562             jnrlistC         = jjnr[jidx+2];
 563             jnrlistD         = jjnr[jidx+3];
 564             jnrlistE         = jjnr[jidx+4];
 565             jnrlistF         = jjnr[jidx+5];
 566             jnrlistG         = jjnr[jidx+6];
 567             jnrlistH         = jjnr[jidx+7];
 568             /* Sign of each element will be negative for non-real atoms.
 569              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 570              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 571              */
 572             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 573                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 574
 575             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 576             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 577             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 578             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 579             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 580             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 581             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 582             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 583             j_coord_offsetA  = DIM*jnrA;
 584             j_coord_offsetB  = DIM*jnrB;
 585             j_coord_offsetC  = DIM*jnrC;
 586             j_coord_offsetD  = DIM*jnrD;
 587             j_coord_offsetE  = DIM*jnrE;
 588             j_coord_offsetF  = DIM*jnrF;
 589             j_coord_offsetG  = DIM*jnrG;
 590             j_coord_offsetH  = DIM*jnrH;
 591
 592             /* load j atom coordinates */
 593             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 594                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 595                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 596                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 597                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 598
 599             /* Calculate displacement vector */
 600             dx00             = _mm256_sub_ps(ix0,jx0);
 601             dy00             = _mm256_sub_ps(iy0,jy0);
 602             dz00             = _mm256_sub_ps(iz0,jz0);
 603             dx01             = _mm256_sub_ps(ix0,jx1);
 604             dy01             = _mm256_sub_ps(iy0,jy1);
 605             dz01             = _mm256_sub_ps(iz0,jz1);
 606             dx02             = _mm256_sub_ps(ix0,jx2);
 607             dy02             = _mm256_sub_ps(iy0,jy2);
 608             dz02             = _mm256_sub_ps(iz0,jz2);
 609             dx10             = _mm256_sub_ps(ix1,jx0);
 610             dy10             = _mm256_sub_ps(iy1,jy0);
 611             dz10             = _mm256_sub_ps(iz1,jz0);
 612             dx11             = _mm256_sub_ps(ix1,jx1);
 613             dy11             = _mm256_sub_ps(iy1,jy1);
 614             dz11             = _mm256_sub_ps(iz1,jz1);
 615             dx12             = _mm256_sub_ps(ix1,jx2);
 616             dy12             = _mm256_sub_ps(iy1,jy2);
 617             dz12             = _mm256_sub_ps(iz1,jz2);
 618             dx20             = _mm256_sub_ps(ix2,jx0);
 619             dy20             = _mm256_sub_ps(iy2,jy0);
 620             dz20             = _mm256_sub_ps(iz2,jz0);
 621             dx21             = _mm256_sub_ps(ix2,jx1);
 622             dy21             = _mm256_sub_ps(iy2,jy1);
 623             dz21             = _mm256_sub_ps(iz2,jz1);
 624             dx22             = _mm256_sub_ps(ix2,jx2);
 625             dy22             = _mm256_sub_ps(iy2,jy2);
 626             dz22             = _mm256_sub_ps(iz2,jz2);
 627
 628             /* Calculate squared distance and things based on it */
 629             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 630             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 631             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 632             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 633             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 634             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 635             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 636             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 637             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 638
 639             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 640             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 641             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 642             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 643             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 644             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 645             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 646             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 647             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 648
 649             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 650             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 651             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 652             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 653             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 654             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 655             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 656             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 657             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 658
 659             fjx0             = _mm256_setzero_ps();
 660             fjy0             = _mm256_setzero_ps();
 661             fjz0             = _mm256_setzero_ps();
 662             fjx1             = _mm256_setzero_ps();
 663             fjy1             = _mm256_setzero_ps();
 664             fjz1             = _mm256_setzero_ps();
 665             fjx2             = _mm256_setzero_ps();
 666             fjy2             = _mm256_setzero_ps();
 667             fjz2             = _mm256_setzero_ps();
 668
 669             /**************************
 670              * CALCULATE INTERACTIONS *
 671              **************************/
 672
 673             /* REACTION-FIELD ELECTROSTATICS */
 674             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 675             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 676
 677             /* Update potential sum for this i atom from the interaction with this j atom. */
 678             velec            = _mm256_andnot_ps(dummy_mask,velec);
 679             velecsum         = _mm256_add_ps(velecsum,velec);
 680
 681             fscal            = felec;
 682
 683             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 684
 685             /* Calculate temporary vectorial force */
 686             tx               = _mm256_mul_ps(fscal,dx00);
 687             ty               = _mm256_mul_ps(fscal,dy00);
 688             tz               = _mm256_mul_ps(fscal,dz00);
 689
 690             /* Update vectorial force */
 691             fix0             = _mm256_add_ps(fix0,tx);
 692             fiy0             = _mm256_add_ps(fiy0,ty);
 693             fiz0             = _mm256_add_ps(fiz0,tz);
 694
 695             fjx0             = _mm256_add_ps(fjx0,tx);
 696             fjy0             = _mm256_add_ps(fjy0,ty);
 697             fjz0             = _mm256_add_ps(fjz0,tz);
 698
 699             /**************************
 700              * CALCULATE INTERACTIONS *
 701              **************************/
 702
 703             /* REACTION-FIELD ELECTROSTATICS */
 704             velec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
 705             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
 706
 707             /* Update potential sum for this i atom from the interaction with this j atom. */
 708             velec            = _mm256_andnot_ps(dummy_mask,velec);
 709             velecsum         = _mm256_add_ps(velecsum,velec);
 710
 711             fscal            = felec;
 712
 713             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 714
 715             /* Calculate temporary vectorial force */
 716             tx               = _mm256_mul_ps(fscal,dx01);
 717             ty               = _mm256_mul_ps(fscal,dy01);
 718             tz               = _mm256_mul_ps(fscal,dz01);
 719
 720             /* Update vectorial force */
 721             fix0             = _mm256_add_ps(fix0,tx);
 722             fiy0             = _mm256_add_ps(fiy0,ty);
 723             fiz0             = _mm256_add_ps(fiz0,tz);
 724
 725             fjx1             = _mm256_add_ps(fjx1,tx);
 726             fjy1             = _mm256_add_ps(fjy1,ty);
 727             fjz1             = _mm256_add_ps(fjz1,tz);
 728
 729             /**************************
 730              * CALCULATE INTERACTIONS *
 731              **************************/
 732
 733             /* REACTION-FIELD ELECTROSTATICS */
 734             velec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
 735             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
 736
 737             /* Update potential sum for this i atom from the interaction with this j atom. */
 738             velec            = _mm256_andnot_ps(dummy_mask,velec);
 739             velecsum         = _mm256_add_ps(velecsum,velec);
 740
 741             fscal            = felec;
 742
 743             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 744
 745             /* Calculate temporary vectorial force */
 746             tx               = _mm256_mul_ps(fscal,dx02);
 747             ty               = _mm256_mul_ps(fscal,dy02);
 748             tz               = _mm256_mul_ps(fscal,dz02);
 749
 750             /* Update vectorial force */
 751             fix0             = _mm256_add_ps(fix0,tx);
 752             fiy0             = _mm256_add_ps(fiy0,ty);
 753             fiz0             = _mm256_add_ps(fiz0,tz);
 754
 755             fjx2             = _mm256_add_ps(fjx2,tx);
 756             fjy2             = _mm256_add_ps(fjy2,ty);
 757             fjz2             = _mm256_add_ps(fjz2,tz);
 758
 759             /**************************
 760              * CALCULATE INTERACTIONS *
 761              **************************/
 762
 763             /* REACTION-FIELD ELECTROSTATICS */
 764             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 765             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 766
 767             /* Update potential sum for this i atom from the interaction with this j atom. */
 768             velec            = _mm256_andnot_ps(dummy_mask,velec);
 769             velecsum         = _mm256_add_ps(velecsum,velec);
 770
 771             fscal            = felec;
 772
 773             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 774
 775             /* Calculate temporary vectorial force */
 776             tx               = _mm256_mul_ps(fscal,dx10);
 777             ty               = _mm256_mul_ps(fscal,dy10);
 778             tz               = _mm256_mul_ps(fscal,dz10);
 779
 780             /* Update vectorial force */
 781             fix1             = _mm256_add_ps(fix1,tx);
 782             fiy1             = _mm256_add_ps(fiy1,ty);
 783             fiz1             = _mm256_add_ps(fiz1,tz);
 784
 785             fjx0             = _mm256_add_ps(fjx0,tx);
 786             fjy0             = _mm256_add_ps(fjy0,ty);
 787             fjz0             = _mm256_add_ps(fjz0,tz);
 788
 789             /**************************
 790              * CALCULATE INTERACTIONS *
 791              **************************/
 792
 793             /* REACTION-FIELD ELECTROSTATICS */
 794             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 795             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 796
 797             /* Update potential sum for this i atom from the interaction with this j atom. */
 798             velec            = _mm256_andnot_ps(dummy_mask,velec);
 799             velecsum         = _mm256_add_ps(velecsum,velec);
 800
 801             fscal            = felec;
 802
 803             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 804
 805             /* Calculate temporary vectorial force */
 806             tx               = _mm256_mul_ps(fscal,dx11);
 807             ty               = _mm256_mul_ps(fscal,dy11);
 808             tz               = _mm256_mul_ps(fscal,dz11);
 809
 810             /* Update vectorial force */
 811             fix1             = _mm256_add_ps(fix1,tx);
 812             fiy1             = _mm256_add_ps(fiy1,ty);
 813             fiz1             = _mm256_add_ps(fiz1,tz);
 814
 815             fjx1             = _mm256_add_ps(fjx1,tx);
 816             fjy1             = _mm256_add_ps(fjy1,ty);
 817             fjz1             = _mm256_add_ps(fjz1,tz);
 818
 819             /**************************
 820              * CALCULATE INTERACTIONS *
 821              **************************/
 822
 823             /* REACTION-FIELD ELECTROSTATICS */
 824             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 825             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 826
 827             /* Update potential sum for this i atom from the interaction with this j atom. */
 828             velec            = _mm256_andnot_ps(dummy_mask,velec);
 829             velecsum         = _mm256_add_ps(velecsum,velec);
 830
 831             fscal            = felec;
 832
 833             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 834
 835             /* Calculate temporary vectorial force */
 836             tx               = _mm256_mul_ps(fscal,dx12);
 837             ty               = _mm256_mul_ps(fscal,dy12);
 838             tz               = _mm256_mul_ps(fscal,dz12);
 839
 840             /* Update vectorial force */
 841             fix1             = _mm256_add_ps(fix1,tx);
 842             fiy1             = _mm256_add_ps(fiy1,ty);
 843             fiz1             = _mm256_add_ps(fiz1,tz);
 844
 845             fjx2             = _mm256_add_ps(fjx2,tx);
 846             fjy2             = _mm256_add_ps(fjy2,ty);
 847             fjz2             = _mm256_add_ps(fjz2,tz);
 848
 849             /**************************
 850              * CALCULATE INTERACTIONS *
 851              **************************/
 852
 853             /* REACTION-FIELD ELECTROSTATICS */
 854             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 855             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 856
 857             /* Update potential sum for this i atom from the interaction with this j atom. */
 858             velec            = _mm256_andnot_ps(dummy_mask,velec);
 859             velecsum         = _mm256_add_ps(velecsum,velec);
 860
 861             fscal            = felec;
 862
 863             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 864
 865             /* Calculate temporary vectorial force */
 866             tx               = _mm256_mul_ps(fscal,dx20);
 867             ty               = _mm256_mul_ps(fscal,dy20);
 868             tz               = _mm256_mul_ps(fscal,dz20);
 869
 870             /* Update vectorial force */
 871             fix2             = _mm256_add_ps(fix2,tx);
 872             fiy2             = _mm256_add_ps(fiy2,ty);
 873             fiz2             = _mm256_add_ps(fiz2,tz);
 874
 875             fjx0             = _mm256_add_ps(fjx0,tx);
 876             fjy0             = _mm256_add_ps(fjy0,ty);
 877             fjz0             = _mm256_add_ps(fjz0,tz);
 878
 879             /**************************
 880              * CALCULATE INTERACTIONS *
 881              **************************/
 882
 883             /* REACTION-FIELD ELECTROSTATICS */
 884             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 885             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 886
 887             /* Update potential sum for this i atom from the interaction with this j atom. */
 888             velec            = _mm256_andnot_ps(dummy_mask,velec);
 889             velecsum         = _mm256_add_ps(velecsum,velec);
 890
 891             fscal            = felec;
 892
 893             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 894
 895             /* Calculate temporary vectorial force */
 896             tx               = _mm256_mul_ps(fscal,dx21);
 897             ty               = _mm256_mul_ps(fscal,dy21);
 898             tz               = _mm256_mul_ps(fscal,dz21);
 899
 900             /* Update vectorial force */
 901             fix2             = _mm256_add_ps(fix2,tx);
 902             fiy2             = _mm256_add_ps(fiy2,ty);
 903             fiz2             = _mm256_add_ps(fiz2,tz);
 904
 905             fjx1             = _mm256_add_ps(fjx1,tx);
 906             fjy1             = _mm256_add_ps(fjy1,ty);
 907             fjz1             = _mm256_add_ps(fjz1,tz);
 908
 909             /**************************
 910              * CALCULATE INTERACTIONS *
 911              **************************/
 912
 913             /* REACTION-FIELD ELECTROSTATICS */
 914             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 915             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 916
 917             /* Update potential sum for this i atom from the interaction with this j atom. */
 918             velec            = _mm256_andnot_ps(dummy_mask,velec);
 919             velecsum         = _mm256_add_ps(velecsum,velec);
 920
 921             fscal            = felec;
 922
 923             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 924
 925             /* Calculate temporary vectorial force */
 926             tx               = _mm256_mul_ps(fscal,dx22);
 927             ty               = _mm256_mul_ps(fscal,dy22);
 928             tz               = _mm256_mul_ps(fscal,dz22);
 929
 930             /* Update vectorial force */
 931             fix2             = _mm256_add_ps(fix2,tx);
 932             fiy2             = _mm256_add_ps(fiy2,ty);
 933             fiz2             = _mm256_add_ps(fiz2,tz);
 934
 935             fjx2             = _mm256_add_ps(fjx2,tx);
 936             fjy2             = _mm256_add_ps(fjy2,ty);
 937             fjz2             = _mm256_add_ps(fjz2,tz);
 938
 939             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 940             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 941             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 942             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 943             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 944             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 945             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 946             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 947
 948             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 949                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 950
 951             /* Inner loop uses 288 flops */
 952         }
 953
 954         /* End of innermost loop */
 955
 956         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 957                                                  f+i_coord_offset,fshift+i_shift_offset);
 958
 959         ggid                        = gid[iidx];
 960         /* Update potential energies */
 961         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 962
 963         /* Increment number of inner iterations */
 964         inneriter                  += j_index_end - j_index_start;
 965
 966         /* Outer loop uses 19 flops */
 967     }
 968
 969     /* Increment number of outer iterations */
 970     outeriter        += nri;
 971
 972     /* Update outer/inner flops */
 973
 974     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*288);
 975 }
 976 /*
 977  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_256_single
 978  * Electrostatics interaction: ReactionField
 979  * VdW interaction:            None
 980  * Geometry:                   Water3-Water3
 981  * Calculate force/pot:        Force
 982  */
 983 void
 984 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_256_single
 985                     (t_nblist                    * gmx_restrict       nlist,
 986                      rvec                        * gmx_restrict          xx,
 987                      rvec                        * gmx_restrict          ff,
 988                      t_forcerec                  * gmx_restrict          fr,
 989                      t_mdatoms                   * gmx_restrict     mdatoms,
 990                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 991                      t_nrnb                      * gmx_restrict        nrnb)
 992 {
 993     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 994      * just 0 for non-waters.
 995      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 996      * jnr indices corresponding to data put in the four positions in the SIMD register.
 997      */
 998     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 999     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1000     int              jnrA,jnrB,jnrC,jnrD;
1001     int              jnrE,jnrF,jnrG,jnrH;
1002     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1003     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1004     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1005     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1006     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1007     real             rcutoff_scalar;
1008     real             *shiftvec,*fshift,*x,*f;
1009     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1010     real             scratch[4*DIM];
1011     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1012     real *           vdwioffsetptr0;
1013     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1014     real *           vdwioffsetptr1;
1015     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1016     real *           vdwioffsetptr2;
1017     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1018     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1019     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1020     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1021     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1022     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1023     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1024     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1025     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1026     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1027     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1028     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1029     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1030     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1031     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1032     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1033     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1034     real             *charge;
1035     __m256           dummy_mask,cutoff_mask;
1036     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1037     __m256           one     = _mm256_set1_ps(1.0);
1038     __m256           two     = _mm256_set1_ps(2.0);
1039     x                = xx[0];
1040     f                = ff[0];
1041
1042     nri              = nlist->nri;
1043     iinr             = nlist->iinr;
1044     jindex           = nlist->jindex;
1045     jjnr             = nlist->jjnr;
1046     shiftidx         = nlist->shift;
1047     gid              = nlist->gid;
1048     shiftvec         = fr->shift_vec[0];
1049     fshift           = fr->fshift[0];
1050     facel            = _mm256_set1_ps(fr->epsfac);
1051     charge           = mdatoms->chargeA;
1052     krf              = _mm256_set1_ps(fr->ic->k_rf);
1053     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1054     crf              = _mm256_set1_ps(fr->ic->c_rf);
1055
1056     /* Setup water-specific parameters */
1057     inr              = nlist->iinr[0];
1058     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1059     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1060     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1061
1062     jq0              = _mm256_set1_ps(charge[inr+0]);
1063     jq1              = _mm256_set1_ps(charge[inr+1]);
1064     jq2              = _mm256_set1_ps(charge[inr+2]);
1065     qq00             = _mm256_mul_ps(iq0,jq0);
1066     qq01             = _mm256_mul_ps(iq0,jq1);
1067     qq02             = _mm256_mul_ps(iq0,jq2);
1068     qq10             = _mm256_mul_ps(iq1,jq0);
1069     qq11             = _mm256_mul_ps(iq1,jq1);
1070     qq12             = _mm256_mul_ps(iq1,jq2);
1071     qq20             = _mm256_mul_ps(iq2,jq0);
1072     qq21             = _mm256_mul_ps(iq2,jq1);
1073     qq22             = _mm256_mul_ps(iq2,jq2);
1074
1075     /* Avoid stupid compiler warnings */
1076     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1077     j_coord_offsetA = 0;
1078     j_coord_offsetB = 0;
1079     j_coord_offsetC = 0;
1080     j_coord_offsetD = 0;
1081     j_coord_offsetE = 0;
1082     j_coord_offsetF = 0;
1083     j_coord_offsetG = 0;
1084     j_coord_offsetH = 0;
1085
1086     outeriter        = 0;
1087     inneriter        = 0;
1088
1089     for(iidx=0;iidx<4*DIM;iidx++)
1090     {
1091         scratch[iidx] = 0.0;
1092     }
1093
1094     /* Start outer loop over neighborlists */
1095     for(iidx=0; iidx<nri; iidx++)
1096     {
1097         /* Load shift vector for this list */
1098         i_shift_offset   = DIM*shiftidx[iidx];
1099
1100         /* Load limits for loop over neighbors */
1101         j_index_start    = jindex[iidx];
1102         j_index_end      = jindex[iidx+1];
1103
1104         /* Get outer coordinate index */
1105         inr              = iinr[iidx];
1106         i_coord_offset   = DIM*inr;
1107
1108         /* Load i particle coords and add shift vector */
1109         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1110                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1111
1112         fix0             = _mm256_setzero_ps();
1113         fiy0             = _mm256_setzero_ps();
1114         fiz0             = _mm256_setzero_ps();
1115         fix1             = _mm256_setzero_ps();
1116         fiy1             = _mm256_setzero_ps();
1117         fiz1             = _mm256_setzero_ps();
1118         fix2             = _mm256_setzero_ps();
1119         fiy2             = _mm256_setzero_ps();
1120         fiz2             = _mm256_setzero_ps();
1121
1122         /* Start inner kernel loop */
1123         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1124         {
1125
1126             /* Get j neighbor index, and coordinate index */
1127             jnrA             = jjnr[jidx];
1128             jnrB             = jjnr[jidx+1];
1129             jnrC             = jjnr[jidx+2];
1130             jnrD             = jjnr[jidx+3];
1131             jnrE             = jjnr[jidx+4];
1132             jnrF             = jjnr[jidx+5];
1133             jnrG             = jjnr[jidx+6];
1134             jnrH             = jjnr[jidx+7];
1135             j_coord_offsetA  = DIM*jnrA;
1136             j_coord_offsetB  = DIM*jnrB;
1137             j_coord_offsetC  = DIM*jnrC;
1138             j_coord_offsetD  = DIM*jnrD;
1139             j_coord_offsetE  = DIM*jnrE;
1140             j_coord_offsetF  = DIM*jnrF;
1141             j_coord_offsetG  = DIM*jnrG;
1142             j_coord_offsetH  = DIM*jnrH;
1143
1144             /* load j atom coordinates */
1145             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1146                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1147                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1148                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1149                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1150
1151             /* Calculate displacement vector */
1152             dx00             = _mm256_sub_ps(ix0,jx0);
1153             dy00             = _mm256_sub_ps(iy0,jy0);
1154             dz00             = _mm256_sub_ps(iz0,jz0);
1155             dx01             = _mm256_sub_ps(ix0,jx1);
1156             dy01             = _mm256_sub_ps(iy0,jy1);
1157             dz01             = _mm256_sub_ps(iz0,jz1);
1158             dx02             = _mm256_sub_ps(ix0,jx2);
1159             dy02             = _mm256_sub_ps(iy0,jy2);
1160             dz02             = _mm256_sub_ps(iz0,jz2);
1161             dx10             = _mm256_sub_ps(ix1,jx0);
1162             dy10             = _mm256_sub_ps(iy1,jy0);
1163             dz10             = _mm256_sub_ps(iz1,jz0);
1164             dx11             = _mm256_sub_ps(ix1,jx1);
1165             dy11             = _mm256_sub_ps(iy1,jy1);
1166             dz11             = _mm256_sub_ps(iz1,jz1);
1167             dx12             = _mm256_sub_ps(ix1,jx2);
1168             dy12             = _mm256_sub_ps(iy1,jy2);
1169             dz12             = _mm256_sub_ps(iz1,jz2);
1170             dx20             = _mm256_sub_ps(ix2,jx0);
1171             dy20             = _mm256_sub_ps(iy2,jy0);
1172             dz20             = _mm256_sub_ps(iz2,jz0);
1173             dx21             = _mm256_sub_ps(ix2,jx1);
1174             dy21             = _mm256_sub_ps(iy2,jy1);
1175             dz21             = _mm256_sub_ps(iz2,jz1);
1176             dx22             = _mm256_sub_ps(ix2,jx2);
1177             dy22             = _mm256_sub_ps(iy2,jy2);
1178             dz22             = _mm256_sub_ps(iz2,jz2);
1179
1180             /* Calculate squared distance and things based on it */
1181             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1182             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1183             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1184             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1185             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1186             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1187             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1188             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1189             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1190
1191             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1192             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1193             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1194             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1195             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1196             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1197             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1198             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1199             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1200
1201             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1202             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1203             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1204             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1205             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1206             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1207             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1208             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1209             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1210
1211             fjx0             = _mm256_setzero_ps();
1212             fjy0             = _mm256_setzero_ps();
1213             fjz0             = _mm256_setzero_ps();
1214             fjx1             = _mm256_setzero_ps();
1215             fjy1             = _mm256_setzero_ps();
1216             fjz1             = _mm256_setzero_ps();
1217             fjx2             = _mm256_setzero_ps();
1218             fjy2             = _mm256_setzero_ps();
1219             fjz2             = _mm256_setzero_ps();
1220
1221             /**************************
1222              * CALCULATE INTERACTIONS *
1223              **************************/
1224
1225             /* REACTION-FIELD ELECTROSTATICS */
1226             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1227
1228             fscal            = felec;
1229
1230             /* Calculate temporary vectorial force */
1231             tx               = _mm256_mul_ps(fscal,dx00);
1232             ty               = _mm256_mul_ps(fscal,dy00);
1233             tz               = _mm256_mul_ps(fscal,dz00);
1234
1235             /* Update vectorial force */
1236             fix0             = _mm256_add_ps(fix0,tx);
1237             fiy0             = _mm256_add_ps(fiy0,ty);
1238             fiz0             = _mm256_add_ps(fiz0,tz);
1239
1240             fjx0             = _mm256_add_ps(fjx0,tx);
1241             fjy0             = _mm256_add_ps(fjy0,ty);
1242             fjz0             = _mm256_add_ps(fjz0,tz);
1243
1244             /**************************
1245              * CALCULATE INTERACTIONS *
1246              **************************/
1247
1248             /* REACTION-FIELD ELECTROSTATICS */
1249             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1250
1251             fscal            = felec;
1252
1253             /* Calculate temporary vectorial force */
1254             tx               = _mm256_mul_ps(fscal,dx01);
1255             ty               = _mm256_mul_ps(fscal,dy01);
1256             tz               = _mm256_mul_ps(fscal,dz01);
1257
1258             /* Update vectorial force */
1259             fix0             = _mm256_add_ps(fix0,tx);
1260             fiy0             = _mm256_add_ps(fiy0,ty);
1261             fiz0             = _mm256_add_ps(fiz0,tz);
1262
1263             fjx1             = _mm256_add_ps(fjx1,tx);
1264             fjy1             = _mm256_add_ps(fjy1,ty);
1265             fjz1             = _mm256_add_ps(fjz1,tz);
1266
1267             /**************************
1268              * CALCULATE INTERACTIONS *
1269              **************************/
1270
1271             /* REACTION-FIELD ELECTROSTATICS */
1272             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1273
1274             fscal            = felec;
1275
1276             /* Calculate temporary vectorial force */
1277             tx               = _mm256_mul_ps(fscal,dx02);
1278             ty               = _mm256_mul_ps(fscal,dy02);
1279             tz               = _mm256_mul_ps(fscal,dz02);
1280
1281             /* Update vectorial force */
1282             fix0             = _mm256_add_ps(fix0,tx);
1283             fiy0             = _mm256_add_ps(fiy0,ty);
1284             fiz0             = _mm256_add_ps(fiz0,tz);
1285
1286             fjx2             = _mm256_add_ps(fjx2,tx);
1287             fjy2             = _mm256_add_ps(fjy2,ty);
1288             fjz2             = _mm256_add_ps(fjz2,tz);
1289
1290             /**************************
1291              * CALCULATE INTERACTIONS *
1292              **************************/
1293
1294             /* REACTION-FIELD ELECTROSTATICS */
1295             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1296
1297             fscal            = felec;
1298
1299             /* Calculate temporary vectorial force */
1300             tx               = _mm256_mul_ps(fscal,dx10);
1301             ty               = _mm256_mul_ps(fscal,dy10);
1302             tz               = _mm256_mul_ps(fscal,dz10);
1303
1304             /* Update vectorial force */
1305             fix1             = _mm256_add_ps(fix1,tx);
1306             fiy1             = _mm256_add_ps(fiy1,ty);
1307             fiz1             = _mm256_add_ps(fiz1,tz);
1308
1309             fjx0             = _mm256_add_ps(fjx0,tx);
1310             fjy0             = _mm256_add_ps(fjy0,ty);
1311             fjz0             = _mm256_add_ps(fjz0,tz);
1312
1313             /**************************
1314              * CALCULATE INTERACTIONS *
1315              **************************/
1316
1317             /* REACTION-FIELD ELECTROSTATICS */
1318             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1319
1320             fscal            = felec;
1321
1322             /* Calculate temporary vectorial force */
1323             tx               = _mm256_mul_ps(fscal,dx11);
1324             ty               = _mm256_mul_ps(fscal,dy11);
1325             tz               = _mm256_mul_ps(fscal,dz11);
1326
1327             /* Update vectorial force */
1328             fix1             = _mm256_add_ps(fix1,tx);
1329             fiy1             = _mm256_add_ps(fiy1,ty);
1330             fiz1             = _mm256_add_ps(fiz1,tz);
1331
1332             fjx1             = _mm256_add_ps(fjx1,tx);
1333             fjy1             = _mm256_add_ps(fjy1,ty);
1334             fjz1             = _mm256_add_ps(fjz1,tz);
1335
1336             /**************************
1337              * CALCULATE INTERACTIONS *
1338              **************************/
1339
1340             /* REACTION-FIELD ELECTROSTATICS */
1341             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1342
1343             fscal            = felec;
1344
1345             /* Calculate temporary vectorial force */
1346             tx               = _mm256_mul_ps(fscal,dx12);
1347             ty               = _mm256_mul_ps(fscal,dy12);
1348             tz               = _mm256_mul_ps(fscal,dz12);
1349
1350             /* Update vectorial force */
1351             fix1             = _mm256_add_ps(fix1,tx);
1352             fiy1             = _mm256_add_ps(fiy1,ty);
1353             fiz1             = _mm256_add_ps(fiz1,tz);
1354
1355             fjx2             = _mm256_add_ps(fjx2,tx);
1356             fjy2             = _mm256_add_ps(fjy2,ty);
1357             fjz2             = _mm256_add_ps(fjz2,tz);
1358
1359             /**************************
1360              * CALCULATE INTERACTIONS *
1361              **************************/
1362
1363             /* REACTION-FIELD ELECTROSTATICS */
1364             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1365
1366             fscal            = felec;
1367
1368             /* Calculate temporary vectorial force */
1369             tx               = _mm256_mul_ps(fscal,dx20);
1370             ty               = _mm256_mul_ps(fscal,dy20);
1371             tz               = _mm256_mul_ps(fscal,dz20);
1372
1373             /* Update vectorial force */
1374             fix2             = _mm256_add_ps(fix2,tx);
1375             fiy2             = _mm256_add_ps(fiy2,ty);
1376             fiz2             = _mm256_add_ps(fiz2,tz);
1377
1378             fjx0             = _mm256_add_ps(fjx0,tx);
1379             fjy0             = _mm256_add_ps(fjy0,ty);
1380             fjz0             = _mm256_add_ps(fjz0,tz);
1381
1382             /**************************
1383              * CALCULATE INTERACTIONS *
1384              **************************/
1385
1386             /* REACTION-FIELD ELECTROSTATICS */
1387             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1388
1389             fscal            = felec;
1390
1391             /* Calculate temporary vectorial force */
1392             tx               = _mm256_mul_ps(fscal,dx21);
1393             ty               = _mm256_mul_ps(fscal,dy21);
1394             tz               = _mm256_mul_ps(fscal,dz21);
1395
1396             /* Update vectorial force */
1397             fix2             = _mm256_add_ps(fix2,tx);
1398             fiy2             = _mm256_add_ps(fiy2,ty);
1399             fiz2             = _mm256_add_ps(fiz2,tz);
1400
1401             fjx1             = _mm256_add_ps(fjx1,tx);
1402             fjy1             = _mm256_add_ps(fjy1,ty);
1403             fjz1             = _mm256_add_ps(fjz1,tz);
1404
1405             /**************************
1406              * CALCULATE INTERACTIONS *
1407              **************************/
1408
1409             /* REACTION-FIELD ELECTROSTATICS */
1410             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1411
1412             fscal            = felec;
1413
1414             /* Calculate temporary vectorial force */
1415             tx               = _mm256_mul_ps(fscal,dx22);
1416             ty               = _mm256_mul_ps(fscal,dy22);
1417             tz               = _mm256_mul_ps(fscal,dz22);
1418
1419             /* Update vectorial force */
1420             fix2             = _mm256_add_ps(fix2,tx);
1421             fiy2             = _mm256_add_ps(fiy2,ty);
1422             fiz2             = _mm256_add_ps(fiz2,tz);
1423
1424             fjx2             = _mm256_add_ps(fjx2,tx);
1425             fjy2             = _mm256_add_ps(fjy2,ty);
1426             fjz2             = _mm256_add_ps(fjz2,tz);
1427
1428             fjptrA             = f+j_coord_offsetA;
1429             fjptrB             = f+j_coord_offsetB;
1430             fjptrC             = f+j_coord_offsetC;
1431             fjptrD             = f+j_coord_offsetD;
1432             fjptrE             = f+j_coord_offsetE;
1433             fjptrF             = f+j_coord_offsetF;
1434             fjptrG             = f+j_coord_offsetG;
1435             fjptrH             = f+j_coord_offsetH;
1436
1437             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1438                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1439
1440             /* Inner loop uses 243 flops */
1441         }
1442
1443         if(jidx<j_index_end)
1444         {
1445
1446             /* Get j neighbor index, and coordinate index */
1447             jnrlistA         = jjnr[jidx];
1448             jnrlistB         = jjnr[jidx+1];
1449             jnrlistC         = jjnr[jidx+2];
1450             jnrlistD         = jjnr[jidx+3];
1451             jnrlistE         = jjnr[jidx+4];
1452             jnrlistF         = jjnr[jidx+5];
1453             jnrlistG         = jjnr[jidx+6];
1454             jnrlistH         = jjnr[jidx+7];
1455             /* Sign of each element will be negative for non-real atoms.
1456              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1457              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1458              */
1459             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1460                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1461
1462             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1463             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1464             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1465             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1466             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1467             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1468             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1469             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1470             j_coord_offsetA  = DIM*jnrA;
1471             j_coord_offsetB  = DIM*jnrB;
1472             j_coord_offsetC  = DIM*jnrC;
1473             j_coord_offsetD  = DIM*jnrD;
1474             j_coord_offsetE  = DIM*jnrE;
1475             j_coord_offsetF  = DIM*jnrF;
1476             j_coord_offsetG  = DIM*jnrG;
1477             j_coord_offsetH  = DIM*jnrH;
1478
1479             /* load j atom coordinates */
1480             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1481                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1482                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1483                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1484                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1485
1486             /* Calculate displacement vector */
1487             dx00             = _mm256_sub_ps(ix0,jx0);
1488             dy00             = _mm256_sub_ps(iy0,jy0);
1489             dz00             = _mm256_sub_ps(iz0,jz0);
1490             dx01             = _mm256_sub_ps(ix0,jx1);
1491             dy01             = _mm256_sub_ps(iy0,jy1);
1492             dz01             = _mm256_sub_ps(iz0,jz1);
1493             dx02             = _mm256_sub_ps(ix0,jx2);
1494             dy02             = _mm256_sub_ps(iy0,jy2);
1495             dz02             = _mm256_sub_ps(iz0,jz2);
1496             dx10             = _mm256_sub_ps(ix1,jx0);
1497             dy10             = _mm256_sub_ps(iy1,jy0);
1498             dz10             = _mm256_sub_ps(iz1,jz0);
1499             dx11             = _mm256_sub_ps(ix1,jx1);
1500             dy11             = _mm256_sub_ps(iy1,jy1);
1501             dz11             = _mm256_sub_ps(iz1,jz1);
1502             dx12             = _mm256_sub_ps(ix1,jx2);
1503             dy12             = _mm256_sub_ps(iy1,jy2);
1504             dz12             = _mm256_sub_ps(iz1,jz2);
1505             dx20             = _mm256_sub_ps(ix2,jx0);
1506             dy20             = _mm256_sub_ps(iy2,jy0);
1507             dz20             = _mm256_sub_ps(iz2,jz0);
1508             dx21             = _mm256_sub_ps(ix2,jx1);
1509             dy21             = _mm256_sub_ps(iy2,jy1);
1510             dz21             = _mm256_sub_ps(iz2,jz1);
1511             dx22             = _mm256_sub_ps(ix2,jx2);
1512             dy22             = _mm256_sub_ps(iy2,jy2);
1513             dz22             = _mm256_sub_ps(iz2,jz2);
1514
1515             /* Calculate squared distance and things based on it */
1516             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1517             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1518             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1519             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1520             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1521             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1522             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1523             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1524             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1525
1526             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1527             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1528             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1529             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1530             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1531             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1532             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1533             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1534             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1535
1536             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1537             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1538             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1539             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1540             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1541             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1542             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1543             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1544             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1545
1546             fjx0             = _mm256_setzero_ps();
1547             fjy0             = _mm256_setzero_ps();
1548             fjz0             = _mm256_setzero_ps();
1549             fjx1             = _mm256_setzero_ps();
1550             fjy1             = _mm256_setzero_ps();
1551             fjz1             = _mm256_setzero_ps();
1552             fjx2             = _mm256_setzero_ps();
1553             fjy2             = _mm256_setzero_ps();
1554             fjz2             = _mm256_setzero_ps();
1555
1556             /**************************
1557              * CALCULATE INTERACTIONS *
1558              **************************/
1559
1560             /* REACTION-FIELD ELECTROSTATICS */
1561             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1562
1563             fscal            = felec;
1564
1565             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1566
1567             /* Calculate temporary vectorial force */
1568             tx               = _mm256_mul_ps(fscal,dx00);
1569             ty               = _mm256_mul_ps(fscal,dy00);
1570             tz               = _mm256_mul_ps(fscal,dz00);
1571
1572             /* Update vectorial force */
1573             fix0             = _mm256_add_ps(fix0,tx);
1574             fiy0             = _mm256_add_ps(fiy0,ty);
1575             fiz0             = _mm256_add_ps(fiz0,tz);
1576
1577             fjx0             = _mm256_add_ps(fjx0,tx);
1578             fjy0             = _mm256_add_ps(fjy0,ty);
1579             fjz0             = _mm256_add_ps(fjz0,tz);
1580
1581             /**************************
1582              * CALCULATE INTERACTIONS *
1583              **************************/
1584
1585             /* REACTION-FIELD ELECTROSTATICS */
1586             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1587
1588             fscal            = felec;
1589
1590             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1591
1592             /* Calculate temporary vectorial force */
1593             tx               = _mm256_mul_ps(fscal,dx01);
1594             ty               = _mm256_mul_ps(fscal,dy01);
1595             tz               = _mm256_mul_ps(fscal,dz01);
1596
1597             /* Update vectorial force */
1598             fix0             = _mm256_add_ps(fix0,tx);
1599             fiy0             = _mm256_add_ps(fiy0,ty);
1600             fiz0             = _mm256_add_ps(fiz0,tz);
1601
1602             fjx1             = _mm256_add_ps(fjx1,tx);
1603             fjy1             = _mm256_add_ps(fjy1,ty);
1604             fjz1             = _mm256_add_ps(fjz1,tz);
1605
1606             /**************************
1607              * CALCULATE INTERACTIONS *
1608              **************************/
1609
1610             /* REACTION-FIELD ELECTROSTATICS */
1611             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1612
1613             fscal            = felec;
1614
1615             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1616
1617             /* Calculate temporary vectorial force */
1618             tx               = _mm256_mul_ps(fscal,dx02);
1619             ty               = _mm256_mul_ps(fscal,dy02);
1620             tz               = _mm256_mul_ps(fscal,dz02);
1621
1622             /* Update vectorial force */
1623             fix0             = _mm256_add_ps(fix0,tx);
1624             fiy0             = _mm256_add_ps(fiy0,ty);
1625             fiz0             = _mm256_add_ps(fiz0,tz);
1626
1627             fjx2             = _mm256_add_ps(fjx2,tx);
1628             fjy2             = _mm256_add_ps(fjy2,ty);
1629             fjz2             = _mm256_add_ps(fjz2,tz);
1630
1631             /**************************
1632              * CALCULATE INTERACTIONS *
1633              **************************/
1634
1635             /* REACTION-FIELD ELECTROSTATICS */
1636             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1637
1638             fscal            = felec;
1639
1640             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1641
1642             /* Calculate temporary vectorial force */
1643             tx               = _mm256_mul_ps(fscal,dx10);
1644             ty               = _mm256_mul_ps(fscal,dy10);
1645             tz               = _mm256_mul_ps(fscal,dz10);
1646
1647             /* Update vectorial force */
1648             fix1             = _mm256_add_ps(fix1,tx);
1649             fiy1             = _mm256_add_ps(fiy1,ty);
1650             fiz1             = _mm256_add_ps(fiz1,tz);
1651
1652             fjx0             = _mm256_add_ps(fjx0,tx);
1653             fjy0             = _mm256_add_ps(fjy0,ty);
1654             fjz0             = _mm256_add_ps(fjz0,tz);
1655
1656             /**************************
1657              * CALCULATE INTERACTIONS *
1658              **************************/
1659
1660             /* REACTION-FIELD ELECTROSTATICS */
1661             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1662
1663             fscal            = felec;
1664
1665             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1666
1667             /* Calculate temporary vectorial force */
1668             tx               = _mm256_mul_ps(fscal,dx11);
1669             ty               = _mm256_mul_ps(fscal,dy11);
1670             tz               = _mm256_mul_ps(fscal,dz11);
1671
1672             /* Update vectorial force */
1673             fix1             = _mm256_add_ps(fix1,tx);
1674             fiy1             = _mm256_add_ps(fiy1,ty);
1675             fiz1             = _mm256_add_ps(fiz1,tz);
1676
1677             fjx1             = _mm256_add_ps(fjx1,tx);
1678             fjy1             = _mm256_add_ps(fjy1,ty);
1679             fjz1             = _mm256_add_ps(fjz1,tz);
1680
1681             /**************************
1682              * CALCULATE INTERACTIONS *
1683              **************************/
1684
1685             /* REACTION-FIELD ELECTROSTATICS */
1686             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1687
1688             fscal            = felec;
1689
1690             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1691
1692             /* Calculate temporary vectorial force */
1693             tx               = _mm256_mul_ps(fscal,dx12);
1694             ty               = _mm256_mul_ps(fscal,dy12);
1695             tz               = _mm256_mul_ps(fscal,dz12);
1696
1697             /* Update vectorial force */
1698             fix1             = _mm256_add_ps(fix1,tx);
1699             fiy1             = _mm256_add_ps(fiy1,ty);
1700             fiz1             = _mm256_add_ps(fiz1,tz);
1701
1702             fjx2             = _mm256_add_ps(fjx2,tx);
1703             fjy2             = _mm256_add_ps(fjy2,ty);
1704             fjz2             = _mm256_add_ps(fjz2,tz);
1705
1706             /**************************
1707              * CALCULATE INTERACTIONS *
1708              **************************/
1709
1710             /* REACTION-FIELD ELECTROSTATICS */
1711             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1712
1713             fscal            = felec;
1714
1715             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1716
1717             /* Calculate temporary vectorial force */
1718             tx               = _mm256_mul_ps(fscal,dx20);
1719             ty               = _mm256_mul_ps(fscal,dy20);
1720             tz               = _mm256_mul_ps(fscal,dz20);
1721
1722             /* Update vectorial force */
1723             fix2             = _mm256_add_ps(fix2,tx);
1724             fiy2             = _mm256_add_ps(fiy2,ty);
1725             fiz2             = _mm256_add_ps(fiz2,tz);
1726
1727             fjx0             = _mm256_add_ps(fjx0,tx);
1728             fjy0             = _mm256_add_ps(fjy0,ty);
1729             fjz0             = _mm256_add_ps(fjz0,tz);
1730
1731             /**************************
1732              * CALCULATE INTERACTIONS *
1733              **************************/
1734
1735             /* REACTION-FIELD ELECTROSTATICS */
1736             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1737
1738             fscal            = felec;
1739
1740             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1741
1742             /* Calculate temporary vectorial force */
1743             tx               = _mm256_mul_ps(fscal,dx21);
1744             ty               = _mm256_mul_ps(fscal,dy21);
1745             tz               = _mm256_mul_ps(fscal,dz21);
1746
1747             /* Update vectorial force */
1748             fix2             = _mm256_add_ps(fix2,tx);
1749             fiy2             = _mm256_add_ps(fiy2,ty);
1750             fiz2             = _mm256_add_ps(fiz2,tz);
1751
1752             fjx1             = _mm256_add_ps(fjx1,tx);
1753             fjy1             = _mm256_add_ps(fjy1,ty);
1754             fjz1             = _mm256_add_ps(fjz1,tz);
1755
1756             /**************************
1757              * CALCULATE INTERACTIONS *
1758              **************************/
1759
1760             /* REACTION-FIELD ELECTROSTATICS */
1761             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1762
1763             fscal            = felec;
1764
1765             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1766
1767             /* Calculate temporary vectorial force */
1768             tx               = _mm256_mul_ps(fscal,dx22);
1769             ty               = _mm256_mul_ps(fscal,dy22);
1770             tz               = _mm256_mul_ps(fscal,dz22);
1771
1772             /* Update vectorial force */
1773             fix2             = _mm256_add_ps(fix2,tx);
1774             fiy2             = _mm256_add_ps(fiy2,ty);
1775             fiz2             = _mm256_add_ps(fiz2,tz);
1776
1777             fjx2             = _mm256_add_ps(fjx2,tx);
1778             fjy2             = _mm256_add_ps(fjy2,ty);
1779             fjz2             = _mm256_add_ps(fjz2,tz);
1780
1781             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1782             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1783             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1784             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1785             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1786             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1787             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1788             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1789
1790             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1791                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1792
1793             /* Inner loop uses 243 flops */
1794         }
1795
1796         /* End of innermost loop */
1797
1798         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1799                                                  f+i_coord_offset,fshift+i_shift_offset);
1800
1801         /* Increment number of inner iterations */
1802         inneriter                  += j_index_end - j_index_start;
1803
1804         /* Outer loop uses 18 flops */
1805     }
1806
1807     /* Increment number of outer iterations */
1808     outeriter        += nri;
1809
1810     /* Update outer/inner flops */
1811
1812     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);
1813 }