src/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRF_VdwNone_GeomW3W3_avx_256_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_single.h"
  34 #include "kernelutil_x86_avx_256_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_avx_256_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            None
  40  * Geometry:                   Water3-Water3
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_avx_256_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrE,jnrF,jnrG,jnrH;
  62     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  63     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  64     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  65     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  66     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  67     real             rcutoff_scalar;
  68     real             *shiftvec,*fshift,*x,*f;
  69     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  70     real             scratch[4*DIM];
  71     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  72     real *           vdwioffsetptr0;
  73     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     real *           vdwioffsetptr1;
  75     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     real *           vdwioffsetptr2;
  77     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  79     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  81     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  83     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  86     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  87     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  88     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  89     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  90     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  91     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  92     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  93     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     __m256           dummy_mask,cutoff_mask;
  96     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
  97     __m256           one     = _mm256_set1_ps(1.0);
  98     __m256           two     = _mm256_set1_ps(2.0);
  99     x                = xx[0];
 100     f                = ff[0];
 101
 102     nri              = nlist->nri;
 103     iinr             = nlist->iinr;
 104     jindex           = nlist->jindex;
 105     jjnr             = nlist->jjnr;
 106     shiftidx         = nlist->shift;
 107     gid              = nlist->gid;
 108     shiftvec         = fr->shift_vec[0];
 109     fshift           = fr->fshift[0];
 110     facel            = _mm256_set1_ps(fr->epsfac);
 111     charge           = mdatoms->chargeA;
 112     krf              = _mm256_set1_ps(fr->ic->k_rf);
 113     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 114     crf              = _mm256_set1_ps(fr->ic->c_rf);
 115
 116     /* Setup water-specific parameters */
 117     inr              = nlist->iinr[0];
 118     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 119     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 120     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 121
 122     jq0              = _mm256_set1_ps(charge[inr+0]);
 123     jq1              = _mm256_set1_ps(charge[inr+1]);
 124     jq2              = _mm256_set1_ps(charge[inr+2]);
 125     qq00             = _mm256_mul_ps(iq0,jq0);
 126     qq01             = _mm256_mul_ps(iq0,jq1);
 127     qq02             = _mm256_mul_ps(iq0,jq2);
 128     qq10             = _mm256_mul_ps(iq1,jq0);
 129     qq11             = _mm256_mul_ps(iq1,jq1);
 130     qq12             = _mm256_mul_ps(iq1,jq2);
 131     qq20             = _mm256_mul_ps(iq2,jq0);
 132     qq21             = _mm256_mul_ps(iq2,jq1);
 133     qq22             = _mm256_mul_ps(iq2,jq2);
 134
 135     /* Avoid stupid compiler warnings */
 136     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 137     j_coord_offsetA = 0;
 138     j_coord_offsetB = 0;
 139     j_coord_offsetC = 0;
 140     j_coord_offsetD = 0;
 141     j_coord_offsetE = 0;
 142     j_coord_offsetF = 0;
 143     j_coord_offsetG = 0;
 144     j_coord_offsetH = 0;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     for(iidx=0;iidx<4*DIM;iidx++)
 150     {
 151         scratch[iidx] = 0.0;
 152     }
 153
 154     /* Start outer loop over neighborlists */
 155     for(iidx=0; iidx<nri; iidx++)
 156     {
 157         /* Load shift vector for this list */
 158         i_shift_offset   = DIM*shiftidx[iidx];
 159
 160         /* Load limits for loop over neighbors */
 161         j_index_start    = jindex[iidx];
 162         j_index_end      = jindex[iidx+1];
 163
 164         /* Get outer coordinate index */
 165         inr              = iinr[iidx];
 166         i_coord_offset   = DIM*inr;
 167
 168         /* Load i particle coords and add shift vector */
 169         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 170                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 171
 172         fix0             = _mm256_setzero_ps();
 173         fiy0             = _mm256_setzero_ps();
 174         fiz0             = _mm256_setzero_ps();
 175         fix1             = _mm256_setzero_ps();
 176         fiy1             = _mm256_setzero_ps();
 177         fiz1             = _mm256_setzero_ps();
 178         fix2             = _mm256_setzero_ps();
 179         fiy2             = _mm256_setzero_ps();
 180         fiz2             = _mm256_setzero_ps();
 181
 182         /* Reset potential sums */
 183         velecsum         = _mm256_setzero_ps();
 184
 185         /* Start inner kernel loop */
 186         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 187         {
 188
 189             /* Get j neighbor index, and coordinate index */
 190             jnrA             = jjnr[jidx];
 191             jnrB             = jjnr[jidx+1];
 192             jnrC             = jjnr[jidx+2];
 193             jnrD             = jjnr[jidx+3];
 194             jnrE             = jjnr[jidx+4];
 195             jnrF             = jjnr[jidx+5];
 196             jnrG             = jjnr[jidx+6];
 197             jnrH             = jjnr[jidx+7];
 198             j_coord_offsetA  = DIM*jnrA;
 199             j_coord_offsetB  = DIM*jnrB;
 200             j_coord_offsetC  = DIM*jnrC;
 201             j_coord_offsetD  = DIM*jnrD;
 202             j_coord_offsetE  = DIM*jnrE;
 203             j_coord_offsetF  = DIM*jnrF;
 204             j_coord_offsetG  = DIM*jnrG;
 205             j_coord_offsetH  = DIM*jnrH;
 206
 207             /* load j atom coordinates */
 208             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 209                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 210                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 211                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 212                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 213
 214             /* Calculate displacement vector */
 215             dx00             = _mm256_sub_ps(ix0,jx0);
 216             dy00             = _mm256_sub_ps(iy0,jy0);
 217             dz00             = _mm256_sub_ps(iz0,jz0);
 218             dx01             = _mm256_sub_ps(ix0,jx1);
 219             dy01             = _mm256_sub_ps(iy0,jy1);
 220             dz01             = _mm256_sub_ps(iz0,jz1);
 221             dx02             = _mm256_sub_ps(ix0,jx2);
 222             dy02             = _mm256_sub_ps(iy0,jy2);
 223             dz02             = _mm256_sub_ps(iz0,jz2);
 224             dx10             = _mm256_sub_ps(ix1,jx0);
 225             dy10             = _mm256_sub_ps(iy1,jy0);
 226             dz10             = _mm256_sub_ps(iz1,jz0);
 227             dx11             = _mm256_sub_ps(ix1,jx1);
 228             dy11             = _mm256_sub_ps(iy1,jy1);
 229             dz11             = _mm256_sub_ps(iz1,jz1);
 230             dx12             = _mm256_sub_ps(ix1,jx2);
 231             dy12             = _mm256_sub_ps(iy1,jy2);
 232             dz12             = _mm256_sub_ps(iz1,jz2);
 233             dx20             = _mm256_sub_ps(ix2,jx0);
 234             dy20             = _mm256_sub_ps(iy2,jy0);
 235             dz20             = _mm256_sub_ps(iz2,jz0);
 236             dx21             = _mm256_sub_ps(ix2,jx1);
 237             dy21             = _mm256_sub_ps(iy2,jy1);
 238             dz21             = _mm256_sub_ps(iz2,jz1);
 239             dx22             = _mm256_sub_ps(ix2,jx2);
 240             dy22             = _mm256_sub_ps(iy2,jy2);
 241             dz22             = _mm256_sub_ps(iz2,jz2);
 242
 243             /* Calculate squared distance and things based on it */
 244             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 245             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 246             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 247             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 248             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 249             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 250             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 251             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 252             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 253
 254             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 255             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 256             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 257             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 258             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 259             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 260             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 261             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 262             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 263
 264             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 265             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 266             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 267             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 268             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 269             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 270             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 271             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 272             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 273
 274             fjx0             = _mm256_setzero_ps();
 275             fjy0             = _mm256_setzero_ps();
 276             fjz0             = _mm256_setzero_ps();
 277             fjx1             = _mm256_setzero_ps();
 278             fjy1             = _mm256_setzero_ps();
 279             fjz1             = _mm256_setzero_ps();
 280             fjx2             = _mm256_setzero_ps();
 281             fjy2             = _mm256_setzero_ps();
 282             fjz2             = _mm256_setzero_ps();
 283
 284             /**************************
 285              * CALCULATE INTERACTIONS *
 286              **************************/
 287
 288             /* REACTION-FIELD ELECTROSTATICS */
 289             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 290             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 291
 292             /* Update potential sum for this i atom from the interaction with this j atom. */
 293             velecsum         = _mm256_add_ps(velecsum,velec);
 294
 295             fscal            = felec;
 296
 297             /* Calculate temporary vectorial force */
 298             tx               = _mm256_mul_ps(fscal,dx00);
 299             ty               = _mm256_mul_ps(fscal,dy00);
 300             tz               = _mm256_mul_ps(fscal,dz00);
 301
 302             /* Update vectorial force */
 303             fix0             = _mm256_add_ps(fix0,tx);
 304             fiy0             = _mm256_add_ps(fiy0,ty);
 305             fiz0             = _mm256_add_ps(fiz0,tz);
 306
 307             fjx0             = _mm256_add_ps(fjx0,tx);
 308             fjy0             = _mm256_add_ps(fjy0,ty);
 309             fjz0             = _mm256_add_ps(fjz0,tz);
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             /* REACTION-FIELD ELECTROSTATICS */
 316             velec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
 317             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
 318
 319             /* Update potential sum for this i atom from the interaction with this j atom. */
 320             velecsum         = _mm256_add_ps(velecsum,velec);
 321
 322             fscal            = felec;
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = _mm256_mul_ps(fscal,dx01);
 326             ty               = _mm256_mul_ps(fscal,dy01);
 327             tz               = _mm256_mul_ps(fscal,dz01);
 328
 329             /* Update vectorial force */
 330             fix0             = _mm256_add_ps(fix0,tx);
 331             fiy0             = _mm256_add_ps(fiy0,ty);
 332             fiz0             = _mm256_add_ps(fiz0,tz);
 333
 334             fjx1             = _mm256_add_ps(fjx1,tx);
 335             fjy1             = _mm256_add_ps(fjy1,ty);
 336             fjz1             = _mm256_add_ps(fjz1,tz);
 337
 338             /**************************
 339              * CALCULATE INTERACTIONS *
 340              **************************/
 341
 342             /* REACTION-FIELD ELECTROSTATICS */
 343             velec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
 344             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
 345
 346             /* Update potential sum for this i atom from the interaction with this j atom. */
 347             velecsum         = _mm256_add_ps(velecsum,velec);
 348
 349             fscal            = felec;
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = _mm256_mul_ps(fscal,dx02);
 353             ty               = _mm256_mul_ps(fscal,dy02);
 354             tz               = _mm256_mul_ps(fscal,dz02);
 355
 356             /* Update vectorial force */
 357             fix0             = _mm256_add_ps(fix0,tx);
 358             fiy0             = _mm256_add_ps(fiy0,ty);
 359             fiz0             = _mm256_add_ps(fiz0,tz);
 360
 361             fjx2             = _mm256_add_ps(fjx2,tx);
 362             fjy2             = _mm256_add_ps(fjy2,ty);
 363             fjz2             = _mm256_add_ps(fjz2,tz);
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             /* REACTION-FIELD ELECTROSTATICS */
 370             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 371             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 372
 373             /* Update potential sum for this i atom from the interaction with this j atom. */
 374             velecsum         = _mm256_add_ps(velecsum,velec);
 375
 376             fscal            = felec;
 377
 378             /* Calculate temporary vectorial force */
 379             tx               = _mm256_mul_ps(fscal,dx10);
 380             ty               = _mm256_mul_ps(fscal,dy10);
 381             tz               = _mm256_mul_ps(fscal,dz10);
 382
 383             /* Update vectorial force */
 384             fix1             = _mm256_add_ps(fix1,tx);
 385             fiy1             = _mm256_add_ps(fiy1,ty);
 386             fiz1             = _mm256_add_ps(fiz1,tz);
 387
 388             fjx0             = _mm256_add_ps(fjx0,tx);
 389             fjy0             = _mm256_add_ps(fjy0,ty);
 390             fjz0             = _mm256_add_ps(fjz0,tz);
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             /* REACTION-FIELD ELECTROSTATICS */
 397             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 398             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 399
 400             /* Update potential sum for this i atom from the interaction with this j atom. */
 401             velecsum         = _mm256_add_ps(velecsum,velec);
 402
 403             fscal            = felec;
 404
 405             /* Calculate temporary vectorial force */
 406             tx               = _mm256_mul_ps(fscal,dx11);
 407             ty               = _mm256_mul_ps(fscal,dy11);
 408             tz               = _mm256_mul_ps(fscal,dz11);
 409
 410             /* Update vectorial force */
 411             fix1             = _mm256_add_ps(fix1,tx);
 412             fiy1             = _mm256_add_ps(fiy1,ty);
 413             fiz1             = _mm256_add_ps(fiz1,tz);
 414
 415             fjx1             = _mm256_add_ps(fjx1,tx);
 416             fjy1             = _mm256_add_ps(fjy1,ty);
 417             fjz1             = _mm256_add_ps(fjz1,tz);
 418
 419             /**************************
 420              * CALCULATE INTERACTIONS *
 421              **************************/
 422
 423             /* REACTION-FIELD ELECTROSTATICS */
 424             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 425             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 426
 427             /* Update potential sum for this i atom from the interaction with this j atom. */
 428             velecsum         = _mm256_add_ps(velecsum,velec);
 429
 430             fscal            = felec;
 431
 432             /* Calculate temporary vectorial force */
 433             tx               = _mm256_mul_ps(fscal,dx12);
 434             ty               = _mm256_mul_ps(fscal,dy12);
 435             tz               = _mm256_mul_ps(fscal,dz12);
 436
 437             /* Update vectorial force */
 438             fix1             = _mm256_add_ps(fix1,tx);
 439             fiy1             = _mm256_add_ps(fiy1,ty);
 440             fiz1             = _mm256_add_ps(fiz1,tz);
 441
 442             fjx2             = _mm256_add_ps(fjx2,tx);
 443             fjy2             = _mm256_add_ps(fjy2,ty);
 444             fjz2             = _mm256_add_ps(fjz2,tz);
 445
 446             /**************************
 447              * CALCULATE INTERACTIONS *
 448              **************************/
 449
 450             /* REACTION-FIELD ELECTROSTATICS */
 451             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 452             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 453
 454             /* Update potential sum for this i atom from the interaction with this j atom. */
 455             velecsum         = _mm256_add_ps(velecsum,velec);
 456
 457             fscal            = felec;
 458
 459             /* Calculate temporary vectorial force */
 460             tx               = _mm256_mul_ps(fscal,dx20);
 461             ty               = _mm256_mul_ps(fscal,dy20);
 462             tz               = _mm256_mul_ps(fscal,dz20);
 463
 464             /* Update vectorial force */
 465             fix2             = _mm256_add_ps(fix2,tx);
 466             fiy2             = _mm256_add_ps(fiy2,ty);
 467             fiz2             = _mm256_add_ps(fiz2,tz);
 468
 469             fjx0             = _mm256_add_ps(fjx0,tx);
 470             fjy0             = _mm256_add_ps(fjy0,ty);
 471             fjz0             = _mm256_add_ps(fjz0,tz);
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             /* REACTION-FIELD ELECTROSTATICS */
 478             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 479             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 480
 481             /* Update potential sum for this i atom from the interaction with this j atom. */
 482             velecsum         = _mm256_add_ps(velecsum,velec);
 483
 484             fscal            = felec;
 485
 486             /* Calculate temporary vectorial force */
 487             tx               = _mm256_mul_ps(fscal,dx21);
 488             ty               = _mm256_mul_ps(fscal,dy21);
 489             tz               = _mm256_mul_ps(fscal,dz21);
 490
 491             /* Update vectorial force */
 492             fix2             = _mm256_add_ps(fix2,tx);
 493             fiy2             = _mm256_add_ps(fiy2,ty);
 494             fiz2             = _mm256_add_ps(fiz2,tz);
 495
 496             fjx1             = _mm256_add_ps(fjx1,tx);
 497             fjy1             = _mm256_add_ps(fjy1,ty);
 498             fjz1             = _mm256_add_ps(fjz1,tz);
 499
 500             /**************************
 501              * CALCULATE INTERACTIONS *
 502              **************************/
 503
 504             /* REACTION-FIELD ELECTROSTATICS */
 505             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 506             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 507
 508             /* Update potential sum for this i atom from the interaction with this j atom. */
 509             velecsum         = _mm256_add_ps(velecsum,velec);
 510
 511             fscal            = felec;
 512
 513             /* Calculate temporary vectorial force */
 514             tx               = _mm256_mul_ps(fscal,dx22);
 515             ty               = _mm256_mul_ps(fscal,dy22);
 516             tz               = _mm256_mul_ps(fscal,dz22);
 517
 518             /* Update vectorial force */
 519             fix2             = _mm256_add_ps(fix2,tx);
 520             fiy2             = _mm256_add_ps(fiy2,ty);
 521             fiz2             = _mm256_add_ps(fiz2,tz);
 522
 523             fjx2             = _mm256_add_ps(fjx2,tx);
 524             fjy2             = _mm256_add_ps(fjy2,ty);
 525             fjz2             = _mm256_add_ps(fjz2,tz);
 526
 527             fjptrA             = f+j_coord_offsetA;
 528             fjptrB             = f+j_coord_offsetB;
 529             fjptrC             = f+j_coord_offsetC;
 530             fjptrD             = f+j_coord_offsetD;
 531             fjptrE             = f+j_coord_offsetE;
 532             fjptrF             = f+j_coord_offsetF;
 533             fjptrG             = f+j_coord_offsetG;
 534             fjptrH             = f+j_coord_offsetH;
 535
 536             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 537                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 538
 539             /* Inner loop uses 288 flops */
 540         }
 541
 542         if(jidx<j_index_end)
 543         {
 544
 545             /* Get j neighbor index, and coordinate index */
 546             jnrlistA         = jjnr[jidx];
 547             jnrlistB         = jjnr[jidx+1];
 548             jnrlistC         = jjnr[jidx+2];
 549             jnrlistD         = jjnr[jidx+3];
 550             jnrlistE         = jjnr[jidx+4];
 551             jnrlistF         = jjnr[jidx+5];
 552             jnrlistG         = jjnr[jidx+6];
 553             jnrlistH         = jjnr[jidx+7];
 554             /* Sign of each element will be negative for non-real atoms.
 555              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 556              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 557              */
 558             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 559                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 560
 561             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 562             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 563             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 564             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 565             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 566             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 567             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 568             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 569             j_coord_offsetA  = DIM*jnrA;
 570             j_coord_offsetB  = DIM*jnrB;
 571             j_coord_offsetC  = DIM*jnrC;
 572             j_coord_offsetD  = DIM*jnrD;
 573             j_coord_offsetE  = DIM*jnrE;
 574             j_coord_offsetF  = DIM*jnrF;
 575             j_coord_offsetG  = DIM*jnrG;
 576             j_coord_offsetH  = DIM*jnrH;
 577
 578             /* load j atom coordinates */
 579             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 580                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 581                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 582                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 583                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 584
 585             /* Calculate displacement vector */
 586             dx00             = _mm256_sub_ps(ix0,jx0);
 587             dy00             = _mm256_sub_ps(iy0,jy0);
 588             dz00             = _mm256_sub_ps(iz0,jz0);
 589             dx01             = _mm256_sub_ps(ix0,jx1);
 590             dy01             = _mm256_sub_ps(iy0,jy1);
 591             dz01             = _mm256_sub_ps(iz0,jz1);
 592             dx02             = _mm256_sub_ps(ix0,jx2);
 593             dy02             = _mm256_sub_ps(iy0,jy2);
 594             dz02             = _mm256_sub_ps(iz0,jz2);
 595             dx10             = _mm256_sub_ps(ix1,jx0);
 596             dy10             = _mm256_sub_ps(iy1,jy0);
 597             dz10             = _mm256_sub_ps(iz1,jz0);
 598             dx11             = _mm256_sub_ps(ix1,jx1);
 599             dy11             = _mm256_sub_ps(iy1,jy1);
 600             dz11             = _mm256_sub_ps(iz1,jz1);
 601             dx12             = _mm256_sub_ps(ix1,jx2);
 602             dy12             = _mm256_sub_ps(iy1,jy2);
 603             dz12             = _mm256_sub_ps(iz1,jz2);
 604             dx20             = _mm256_sub_ps(ix2,jx0);
 605             dy20             = _mm256_sub_ps(iy2,jy0);
 606             dz20             = _mm256_sub_ps(iz2,jz0);
 607             dx21             = _mm256_sub_ps(ix2,jx1);
 608             dy21             = _mm256_sub_ps(iy2,jy1);
 609             dz21             = _mm256_sub_ps(iz2,jz1);
 610             dx22             = _mm256_sub_ps(ix2,jx2);
 611             dy22             = _mm256_sub_ps(iy2,jy2);
 612             dz22             = _mm256_sub_ps(iz2,jz2);
 613
 614             /* Calculate squared distance and things based on it */
 615             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 616             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 617             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 618             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 619             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 620             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 621             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 622             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 623             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 624
 625             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 626             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 627             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 628             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 629             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 630             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 631             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 632             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 633             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 634
 635             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 636             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 637             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 638             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 639             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 640             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 641             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 642             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 643             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 644
 645             fjx0             = _mm256_setzero_ps();
 646             fjy0             = _mm256_setzero_ps();
 647             fjz0             = _mm256_setzero_ps();
 648             fjx1             = _mm256_setzero_ps();
 649             fjy1             = _mm256_setzero_ps();
 650             fjz1             = _mm256_setzero_ps();
 651             fjx2             = _mm256_setzero_ps();
 652             fjy2             = _mm256_setzero_ps();
 653             fjz2             = _mm256_setzero_ps();
 654
 655             /**************************
 656              * CALCULATE INTERACTIONS *
 657              **************************/
 658
 659             /* REACTION-FIELD ELECTROSTATICS */
 660             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 661             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 662
 663             /* Update potential sum for this i atom from the interaction with this j atom. */
 664             velec            = _mm256_andnot_ps(dummy_mask,velec);
 665             velecsum         = _mm256_add_ps(velecsum,velec);
 666
 667             fscal            = felec;
 668
 669             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 670
 671             /* Calculate temporary vectorial force */
 672             tx               = _mm256_mul_ps(fscal,dx00);
 673             ty               = _mm256_mul_ps(fscal,dy00);
 674             tz               = _mm256_mul_ps(fscal,dz00);
 675
 676             /* Update vectorial force */
 677             fix0             = _mm256_add_ps(fix0,tx);
 678             fiy0             = _mm256_add_ps(fiy0,ty);
 679             fiz0             = _mm256_add_ps(fiz0,tz);
 680
 681             fjx0             = _mm256_add_ps(fjx0,tx);
 682             fjy0             = _mm256_add_ps(fjy0,ty);
 683             fjz0             = _mm256_add_ps(fjz0,tz);
 684
 685             /**************************
 686              * CALCULATE INTERACTIONS *
 687              **************************/
 688
 689             /* REACTION-FIELD ELECTROSTATICS */
 690             velec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
 691             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
 692
 693             /* Update potential sum for this i atom from the interaction with this j atom. */
 694             velec            = _mm256_andnot_ps(dummy_mask,velec);
 695             velecsum         = _mm256_add_ps(velecsum,velec);
 696
 697             fscal            = felec;
 698
 699             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 700
 701             /* Calculate temporary vectorial force */
 702             tx               = _mm256_mul_ps(fscal,dx01);
 703             ty               = _mm256_mul_ps(fscal,dy01);
 704             tz               = _mm256_mul_ps(fscal,dz01);
 705
 706             /* Update vectorial force */
 707             fix0             = _mm256_add_ps(fix0,tx);
 708             fiy0             = _mm256_add_ps(fiy0,ty);
 709             fiz0             = _mm256_add_ps(fiz0,tz);
 710
 711             fjx1             = _mm256_add_ps(fjx1,tx);
 712             fjy1             = _mm256_add_ps(fjy1,ty);
 713             fjz1             = _mm256_add_ps(fjz1,tz);
 714
 715             /**************************
 716              * CALCULATE INTERACTIONS *
 717              **************************/
 718
 719             /* REACTION-FIELD ELECTROSTATICS */
 720             velec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
 721             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
 722
 723             /* Update potential sum for this i atom from the interaction with this j atom. */
 724             velec            = _mm256_andnot_ps(dummy_mask,velec);
 725             velecsum         = _mm256_add_ps(velecsum,velec);
 726
 727             fscal            = felec;
 728
 729             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 730
 731             /* Calculate temporary vectorial force */
 732             tx               = _mm256_mul_ps(fscal,dx02);
 733             ty               = _mm256_mul_ps(fscal,dy02);
 734             tz               = _mm256_mul_ps(fscal,dz02);
 735
 736             /* Update vectorial force */
 737             fix0             = _mm256_add_ps(fix0,tx);
 738             fiy0             = _mm256_add_ps(fiy0,ty);
 739             fiz0             = _mm256_add_ps(fiz0,tz);
 740
 741             fjx2             = _mm256_add_ps(fjx2,tx);
 742             fjy2             = _mm256_add_ps(fjy2,ty);
 743             fjz2             = _mm256_add_ps(fjz2,tz);
 744
 745             /**************************
 746              * CALCULATE INTERACTIONS *
 747              **************************/
 748
 749             /* REACTION-FIELD ELECTROSTATICS */
 750             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 751             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 752
 753             /* Update potential sum for this i atom from the interaction with this j atom. */
 754             velec            = _mm256_andnot_ps(dummy_mask,velec);
 755             velecsum         = _mm256_add_ps(velecsum,velec);
 756
 757             fscal            = felec;
 758
 759             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 760
 761             /* Calculate temporary vectorial force */
 762             tx               = _mm256_mul_ps(fscal,dx10);
 763             ty               = _mm256_mul_ps(fscal,dy10);
 764             tz               = _mm256_mul_ps(fscal,dz10);
 765
 766             /* Update vectorial force */
 767             fix1             = _mm256_add_ps(fix1,tx);
 768             fiy1             = _mm256_add_ps(fiy1,ty);
 769             fiz1             = _mm256_add_ps(fiz1,tz);
 770
 771             fjx0             = _mm256_add_ps(fjx0,tx);
 772             fjy0             = _mm256_add_ps(fjy0,ty);
 773             fjz0             = _mm256_add_ps(fjz0,tz);
 774
 775             /**************************
 776              * CALCULATE INTERACTIONS *
 777              **************************/
 778
 779             /* REACTION-FIELD ELECTROSTATICS */
 780             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 781             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 782
 783             /* Update potential sum for this i atom from the interaction with this j atom. */
 784             velec            = _mm256_andnot_ps(dummy_mask,velec);
 785             velecsum         = _mm256_add_ps(velecsum,velec);
 786
 787             fscal            = felec;
 788
 789             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 790
 791             /* Calculate temporary vectorial force */
 792             tx               = _mm256_mul_ps(fscal,dx11);
 793             ty               = _mm256_mul_ps(fscal,dy11);
 794             tz               = _mm256_mul_ps(fscal,dz11);
 795
 796             /* Update vectorial force */
 797             fix1             = _mm256_add_ps(fix1,tx);
 798             fiy1             = _mm256_add_ps(fiy1,ty);
 799             fiz1             = _mm256_add_ps(fiz1,tz);
 800
 801             fjx1             = _mm256_add_ps(fjx1,tx);
 802             fjy1             = _mm256_add_ps(fjy1,ty);
 803             fjz1             = _mm256_add_ps(fjz1,tz);
 804
 805             /**************************
 806              * CALCULATE INTERACTIONS *
 807              **************************/
 808
 809             /* REACTION-FIELD ELECTROSTATICS */
 810             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 811             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 812
 813             /* Update potential sum for this i atom from the interaction with this j atom. */
 814             velec            = _mm256_andnot_ps(dummy_mask,velec);
 815             velecsum         = _mm256_add_ps(velecsum,velec);
 816
 817             fscal            = felec;
 818
 819             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 820
 821             /* Calculate temporary vectorial force */
 822             tx               = _mm256_mul_ps(fscal,dx12);
 823             ty               = _mm256_mul_ps(fscal,dy12);
 824             tz               = _mm256_mul_ps(fscal,dz12);
 825
 826             /* Update vectorial force */
 827             fix1             = _mm256_add_ps(fix1,tx);
 828             fiy1             = _mm256_add_ps(fiy1,ty);
 829             fiz1             = _mm256_add_ps(fiz1,tz);
 830
 831             fjx2             = _mm256_add_ps(fjx2,tx);
 832             fjy2             = _mm256_add_ps(fjy2,ty);
 833             fjz2             = _mm256_add_ps(fjz2,tz);
 834
 835             /**************************
 836              * CALCULATE INTERACTIONS *
 837              **************************/
 838
 839             /* REACTION-FIELD ELECTROSTATICS */
 840             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 841             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 842
 843             /* Update potential sum for this i atom from the interaction with this j atom. */
 844             velec            = _mm256_andnot_ps(dummy_mask,velec);
 845             velecsum         = _mm256_add_ps(velecsum,velec);
 846
 847             fscal            = felec;
 848
 849             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 850
 851             /* Calculate temporary vectorial force */
 852             tx               = _mm256_mul_ps(fscal,dx20);
 853             ty               = _mm256_mul_ps(fscal,dy20);
 854             tz               = _mm256_mul_ps(fscal,dz20);
 855
 856             /* Update vectorial force */
 857             fix2             = _mm256_add_ps(fix2,tx);
 858             fiy2             = _mm256_add_ps(fiy2,ty);
 859             fiz2             = _mm256_add_ps(fiz2,tz);
 860
 861             fjx0             = _mm256_add_ps(fjx0,tx);
 862             fjy0             = _mm256_add_ps(fjy0,ty);
 863             fjz0             = _mm256_add_ps(fjz0,tz);
 864
 865             /**************************
 866              * CALCULATE INTERACTIONS *
 867              **************************/
 868
 869             /* REACTION-FIELD ELECTROSTATICS */
 870             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 871             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 872
 873             /* Update potential sum for this i atom from the interaction with this j atom. */
 874             velec            = _mm256_andnot_ps(dummy_mask,velec);
 875             velecsum         = _mm256_add_ps(velecsum,velec);
 876
 877             fscal            = felec;
 878
 879             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 880
 881             /* Calculate temporary vectorial force */
 882             tx               = _mm256_mul_ps(fscal,dx21);
 883             ty               = _mm256_mul_ps(fscal,dy21);
 884             tz               = _mm256_mul_ps(fscal,dz21);
 885
 886             /* Update vectorial force */
 887             fix2             = _mm256_add_ps(fix2,tx);
 888             fiy2             = _mm256_add_ps(fiy2,ty);
 889             fiz2             = _mm256_add_ps(fiz2,tz);
 890
 891             fjx1             = _mm256_add_ps(fjx1,tx);
 892             fjy1             = _mm256_add_ps(fjy1,ty);
 893             fjz1             = _mm256_add_ps(fjz1,tz);
 894
 895             /**************************
 896              * CALCULATE INTERACTIONS *
 897              **************************/
 898
 899             /* REACTION-FIELD ELECTROSTATICS */
 900             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 901             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 902
 903             /* Update potential sum for this i atom from the interaction with this j atom. */
 904             velec            = _mm256_andnot_ps(dummy_mask,velec);
 905             velecsum         = _mm256_add_ps(velecsum,velec);
 906
 907             fscal            = felec;
 908
 909             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 910
 911             /* Calculate temporary vectorial force */
 912             tx               = _mm256_mul_ps(fscal,dx22);
 913             ty               = _mm256_mul_ps(fscal,dy22);
 914             tz               = _mm256_mul_ps(fscal,dz22);
 915
 916             /* Update vectorial force */
 917             fix2             = _mm256_add_ps(fix2,tx);
 918             fiy2             = _mm256_add_ps(fiy2,ty);
 919             fiz2             = _mm256_add_ps(fiz2,tz);
 920
 921             fjx2             = _mm256_add_ps(fjx2,tx);
 922             fjy2             = _mm256_add_ps(fjy2,ty);
 923             fjz2             = _mm256_add_ps(fjz2,tz);
 924
 925             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 926             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 927             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 928             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 929             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 930             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 931             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 932             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 933
 934             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 935                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 936
 937             /* Inner loop uses 288 flops */
 938         }
 939
 940         /* End of innermost loop */
 941
 942         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 943                                                  f+i_coord_offset,fshift+i_shift_offset);
 944
 945         ggid                        = gid[iidx];
 946         /* Update potential energies */
 947         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 948
 949         /* Increment number of inner iterations */
 950         inneriter                  += j_index_end - j_index_start;
 951
 952         /* Outer loop uses 19 flops */
 953     }
 954
 955     /* Increment number of outer iterations */
 956     outeriter        += nri;
 957
 958     /* Update outer/inner flops */
 959
 960     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*288);
 961 }
 962 /*
 963  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_256_single
 964  * Electrostatics interaction: ReactionField
 965  * VdW interaction:            None
 966  * Geometry:                   Water3-Water3
 967  * Calculate force/pot:        Force
 968  */
 969 void
 970 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_256_single
 971                     (t_nblist * gmx_restrict                nlist,
 972                      rvec * gmx_restrict                    xx,
 973                      rvec * gmx_restrict                    ff,
 974                      t_forcerec * gmx_restrict              fr,
 975                      t_mdatoms * gmx_restrict               mdatoms,
 976                      nb_kernel_data_t * gmx_restrict        kernel_data,
 977                      t_nrnb * gmx_restrict                  nrnb)
 978 {
 979     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 980      * just 0 for non-waters.
 981      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 982      * jnr indices corresponding to data put in the four positions in the SIMD register.
 983      */
 984     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 985     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 986     int              jnrA,jnrB,jnrC,jnrD;
 987     int              jnrE,jnrF,jnrG,jnrH;
 988     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 989     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 990     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 991     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 992     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 993     real             rcutoff_scalar;
 994     real             *shiftvec,*fshift,*x,*f;
 995     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 996     real             scratch[4*DIM];
 997     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 998     real *           vdwioffsetptr0;
 999     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1000     real *           vdwioffsetptr1;
1001     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1002     real *           vdwioffsetptr2;
1003     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1004     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1005     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1006     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1007     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1008     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1009     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1010     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1011     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1012     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1013     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1014     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1015     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1016     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1017     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1018     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1019     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1020     real             *charge;
1021     __m256           dummy_mask,cutoff_mask;
1022     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1023     __m256           one     = _mm256_set1_ps(1.0);
1024     __m256           two     = _mm256_set1_ps(2.0);
1025     x                = xx[0];
1026     f                = ff[0];
1027
1028     nri              = nlist->nri;
1029     iinr             = nlist->iinr;
1030     jindex           = nlist->jindex;
1031     jjnr             = nlist->jjnr;
1032     shiftidx         = nlist->shift;
1033     gid              = nlist->gid;
1034     shiftvec         = fr->shift_vec[0];
1035     fshift           = fr->fshift[0];
1036     facel            = _mm256_set1_ps(fr->epsfac);
1037     charge           = mdatoms->chargeA;
1038     krf              = _mm256_set1_ps(fr->ic->k_rf);
1039     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1040     crf              = _mm256_set1_ps(fr->ic->c_rf);
1041
1042     /* Setup water-specific parameters */
1043     inr              = nlist->iinr[0];
1044     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1045     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1046     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1047
1048     jq0              = _mm256_set1_ps(charge[inr+0]);
1049     jq1              = _mm256_set1_ps(charge[inr+1]);
1050     jq2              = _mm256_set1_ps(charge[inr+2]);
1051     qq00             = _mm256_mul_ps(iq0,jq0);
1052     qq01             = _mm256_mul_ps(iq0,jq1);
1053     qq02             = _mm256_mul_ps(iq0,jq2);
1054     qq10             = _mm256_mul_ps(iq1,jq0);
1055     qq11             = _mm256_mul_ps(iq1,jq1);
1056     qq12             = _mm256_mul_ps(iq1,jq2);
1057     qq20             = _mm256_mul_ps(iq2,jq0);
1058     qq21             = _mm256_mul_ps(iq2,jq1);
1059     qq22             = _mm256_mul_ps(iq2,jq2);
1060
1061     /* Avoid stupid compiler warnings */
1062     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1063     j_coord_offsetA = 0;
1064     j_coord_offsetB = 0;
1065     j_coord_offsetC = 0;
1066     j_coord_offsetD = 0;
1067     j_coord_offsetE = 0;
1068     j_coord_offsetF = 0;
1069     j_coord_offsetG = 0;
1070     j_coord_offsetH = 0;
1071
1072     outeriter        = 0;
1073     inneriter        = 0;
1074
1075     for(iidx=0;iidx<4*DIM;iidx++)
1076     {
1077         scratch[iidx] = 0.0;
1078     }
1079
1080     /* Start outer loop over neighborlists */
1081     for(iidx=0; iidx<nri; iidx++)
1082     {
1083         /* Load shift vector for this list */
1084         i_shift_offset   = DIM*shiftidx[iidx];
1085
1086         /* Load limits for loop over neighbors */
1087         j_index_start    = jindex[iidx];
1088         j_index_end      = jindex[iidx+1];
1089
1090         /* Get outer coordinate index */
1091         inr              = iinr[iidx];
1092         i_coord_offset   = DIM*inr;
1093
1094         /* Load i particle coords and add shift vector */
1095         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1096                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1097
1098         fix0             = _mm256_setzero_ps();
1099         fiy0             = _mm256_setzero_ps();
1100         fiz0             = _mm256_setzero_ps();
1101         fix1             = _mm256_setzero_ps();
1102         fiy1             = _mm256_setzero_ps();
1103         fiz1             = _mm256_setzero_ps();
1104         fix2             = _mm256_setzero_ps();
1105         fiy2             = _mm256_setzero_ps();
1106         fiz2             = _mm256_setzero_ps();
1107
1108         /* Start inner kernel loop */
1109         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1110         {
1111
1112             /* Get j neighbor index, and coordinate index */
1113             jnrA             = jjnr[jidx];
1114             jnrB             = jjnr[jidx+1];
1115             jnrC             = jjnr[jidx+2];
1116             jnrD             = jjnr[jidx+3];
1117             jnrE             = jjnr[jidx+4];
1118             jnrF             = jjnr[jidx+5];
1119             jnrG             = jjnr[jidx+6];
1120             jnrH             = jjnr[jidx+7];
1121             j_coord_offsetA  = DIM*jnrA;
1122             j_coord_offsetB  = DIM*jnrB;
1123             j_coord_offsetC  = DIM*jnrC;
1124             j_coord_offsetD  = DIM*jnrD;
1125             j_coord_offsetE  = DIM*jnrE;
1126             j_coord_offsetF  = DIM*jnrF;
1127             j_coord_offsetG  = DIM*jnrG;
1128             j_coord_offsetH  = DIM*jnrH;
1129
1130             /* load j atom coordinates */
1131             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1132                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1133                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1134                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1135                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1136
1137             /* Calculate displacement vector */
1138             dx00             = _mm256_sub_ps(ix0,jx0);
1139             dy00             = _mm256_sub_ps(iy0,jy0);
1140             dz00             = _mm256_sub_ps(iz0,jz0);
1141             dx01             = _mm256_sub_ps(ix0,jx1);
1142             dy01             = _mm256_sub_ps(iy0,jy1);
1143             dz01             = _mm256_sub_ps(iz0,jz1);
1144             dx02             = _mm256_sub_ps(ix0,jx2);
1145             dy02             = _mm256_sub_ps(iy0,jy2);
1146             dz02             = _mm256_sub_ps(iz0,jz2);
1147             dx10             = _mm256_sub_ps(ix1,jx0);
1148             dy10             = _mm256_sub_ps(iy1,jy0);
1149             dz10             = _mm256_sub_ps(iz1,jz0);
1150             dx11             = _mm256_sub_ps(ix1,jx1);
1151             dy11             = _mm256_sub_ps(iy1,jy1);
1152             dz11             = _mm256_sub_ps(iz1,jz1);
1153             dx12             = _mm256_sub_ps(ix1,jx2);
1154             dy12             = _mm256_sub_ps(iy1,jy2);
1155             dz12             = _mm256_sub_ps(iz1,jz2);
1156             dx20             = _mm256_sub_ps(ix2,jx0);
1157             dy20             = _mm256_sub_ps(iy2,jy0);
1158             dz20             = _mm256_sub_ps(iz2,jz0);
1159             dx21             = _mm256_sub_ps(ix2,jx1);
1160             dy21             = _mm256_sub_ps(iy2,jy1);
1161             dz21             = _mm256_sub_ps(iz2,jz1);
1162             dx22             = _mm256_sub_ps(ix2,jx2);
1163             dy22             = _mm256_sub_ps(iy2,jy2);
1164             dz22             = _mm256_sub_ps(iz2,jz2);
1165
1166             /* Calculate squared distance and things based on it */
1167             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1168             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1169             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1170             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1171             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1172             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1173             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1174             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1175             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1176
1177             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1178             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1179             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1180             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1181             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1182             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1183             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1184             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1185             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1186
1187             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1188             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1189             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1190             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1191             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1192             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1193             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1194             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1195             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1196
1197             fjx0             = _mm256_setzero_ps();
1198             fjy0             = _mm256_setzero_ps();
1199             fjz0             = _mm256_setzero_ps();
1200             fjx1             = _mm256_setzero_ps();
1201             fjy1             = _mm256_setzero_ps();
1202             fjz1             = _mm256_setzero_ps();
1203             fjx2             = _mm256_setzero_ps();
1204             fjy2             = _mm256_setzero_ps();
1205             fjz2             = _mm256_setzero_ps();
1206
1207             /**************************
1208              * CALCULATE INTERACTIONS *
1209              **************************/
1210
1211             /* REACTION-FIELD ELECTROSTATICS */
1212             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1213
1214             fscal            = felec;
1215
1216             /* Calculate temporary vectorial force */
1217             tx               = _mm256_mul_ps(fscal,dx00);
1218             ty               = _mm256_mul_ps(fscal,dy00);
1219             tz               = _mm256_mul_ps(fscal,dz00);
1220
1221             /* Update vectorial force */
1222             fix0             = _mm256_add_ps(fix0,tx);
1223             fiy0             = _mm256_add_ps(fiy0,ty);
1224             fiz0             = _mm256_add_ps(fiz0,tz);
1225
1226             fjx0             = _mm256_add_ps(fjx0,tx);
1227             fjy0             = _mm256_add_ps(fjy0,ty);
1228             fjz0             = _mm256_add_ps(fjz0,tz);
1229
1230             /**************************
1231              * CALCULATE INTERACTIONS *
1232              **************************/
1233
1234             /* REACTION-FIELD ELECTROSTATICS */
1235             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1236
1237             fscal            = felec;
1238
1239             /* Calculate temporary vectorial force */
1240             tx               = _mm256_mul_ps(fscal,dx01);
1241             ty               = _mm256_mul_ps(fscal,dy01);
1242             tz               = _mm256_mul_ps(fscal,dz01);
1243
1244             /* Update vectorial force */
1245             fix0             = _mm256_add_ps(fix0,tx);
1246             fiy0             = _mm256_add_ps(fiy0,ty);
1247             fiz0             = _mm256_add_ps(fiz0,tz);
1248
1249             fjx1             = _mm256_add_ps(fjx1,tx);
1250             fjy1             = _mm256_add_ps(fjy1,ty);
1251             fjz1             = _mm256_add_ps(fjz1,tz);
1252
1253             /**************************
1254              * CALCULATE INTERACTIONS *
1255              **************************/
1256
1257             /* REACTION-FIELD ELECTROSTATICS */
1258             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1259
1260             fscal            = felec;
1261
1262             /* Calculate temporary vectorial force */
1263             tx               = _mm256_mul_ps(fscal,dx02);
1264             ty               = _mm256_mul_ps(fscal,dy02);
1265             tz               = _mm256_mul_ps(fscal,dz02);
1266
1267             /* Update vectorial force */
1268             fix0             = _mm256_add_ps(fix0,tx);
1269             fiy0             = _mm256_add_ps(fiy0,ty);
1270             fiz0             = _mm256_add_ps(fiz0,tz);
1271
1272             fjx2             = _mm256_add_ps(fjx2,tx);
1273             fjy2             = _mm256_add_ps(fjy2,ty);
1274             fjz2             = _mm256_add_ps(fjz2,tz);
1275
1276             /**************************
1277              * CALCULATE INTERACTIONS *
1278              **************************/
1279
1280             /* REACTION-FIELD ELECTROSTATICS */
1281             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1282
1283             fscal            = felec;
1284
1285             /* Calculate temporary vectorial force */
1286             tx               = _mm256_mul_ps(fscal,dx10);
1287             ty               = _mm256_mul_ps(fscal,dy10);
1288             tz               = _mm256_mul_ps(fscal,dz10);
1289
1290             /* Update vectorial force */
1291             fix1             = _mm256_add_ps(fix1,tx);
1292             fiy1             = _mm256_add_ps(fiy1,ty);
1293             fiz1             = _mm256_add_ps(fiz1,tz);
1294
1295             fjx0             = _mm256_add_ps(fjx0,tx);
1296             fjy0             = _mm256_add_ps(fjy0,ty);
1297             fjz0             = _mm256_add_ps(fjz0,tz);
1298
1299             /**************************
1300              * CALCULATE INTERACTIONS *
1301              **************************/
1302
1303             /* REACTION-FIELD ELECTROSTATICS */
1304             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1305
1306             fscal            = felec;
1307
1308             /* Calculate temporary vectorial force */
1309             tx               = _mm256_mul_ps(fscal,dx11);
1310             ty               = _mm256_mul_ps(fscal,dy11);
1311             tz               = _mm256_mul_ps(fscal,dz11);
1312
1313             /* Update vectorial force */
1314             fix1             = _mm256_add_ps(fix1,tx);
1315             fiy1             = _mm256_add_ps(fiy1,ty);
1316             fiz1             = _mm256_add_ps(fiz1,tz);
1317
1318             fjx1             = _mm256_add_ps(fjx1,tx);
1319             fjy1             = _mm256_add_ps(fjy1,ty);
1320             fjz1             = _mm256_add_ps(fjz1,tz);
1321
1322             /**************************
1323              * CALCULATE INTERACTIONS *
1324              **************************/
1325
1326             /* REACTION-FIELD ELECTROSTATICS */
1327             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1328
1329             fscal            = felec;
1330
1331             /* Calculate temporary vectorial force */
1332             tx               = _mm256_mul_ps(fscal,dx12);
1333             ty               = _mm256_mul_ps(fscal,dy12);
1334             tz               = _mm256_mul_ps(fscal,dz12);
1335
1336             /* Update vectorial force */
1337             fix1             = _mm256_add_ps(fix1,tx);
1338             fiy1             = _mm256_add_ps(fiy1,ty);
1339             fiz1             = _mm256_add_ps(fiz1,tz);
1340
1341             fjx2             = _mm256_add_ps(fjx2,tx);
1342             fjy2             = _mm256_add_ps(fjy2,ty);
1343             fjz2             = _mm256_add_ps(fjz2,tz);
1344
1345             /**************************
1346              * CALCULATE INTERACTIONS *
1347              **************************/
1348
1349             /* REACTION-FIELD ELECTROSTATICS */
1350             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1351
1352             fscal            = felec;
1353
1354             /* Calculate temporary vectorial force */
1355             tx               = _mm256_mul_ps(fscal,dx20);
1356             ty               = _mm256_mul_ps(fscal,dy20);
1357             tz               = _mm256_mul_ps(fscal,dz20);
1358
1359             /* Update vectorial force */
1360             fix2             = _mm256_add_ps(fix2,tx);
1361             fiy2             = _mm256_add_ps(fiy2,ty);
1362             fiz2             = _mm256_add_ps(fiz2,tz);
1363
1364             fjx0             = _mm256_add_ps(fjx0,tx);
1365             fjy0             = _mm256_add_ps(fjy0,ty);
1366             fjz0             = _mm256_add_ps(fjz0,tz);
1367
1368             /**************************
1369              * CALCULATE INTERACTIONS *
1370              **************************/
1371
1372             /* REACTION-FIELD ELECTROSTATICS */
1373             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1374
1375             fscal            = felec;
1376
1377             /* Calculate temporary vectorial force */
1378             tx               = _mm256_mul_ps(fscal,dx21);
1379             ty               = _mm256_mul_ps(fscal,dy21);
1380             tz               = _mm256_mul_ps(fscal,dz21);
1381
1382             /* Update vectorial force */
1383             fix2             = _mm256_add_ps(fix2,tx);
1384             fiy2             = _mm256_add_ps(fiy2,ty);
1385             fiz2             = _mm256_add_ps(fiz2,tz);
1386
1387             fjx1             = _mm256_add_ps(fjx1,tx);
1388             fjy1             = _mm256_add_ps(fjy1,ty);
1389             fjz1             = _mm256_add_ps(fjz1,tz);
1390
1391             /**************************
1392              * CALCULATE INTERACTIONS *
1393              **************************/
1394
1395             /* REACTION-FIELD ELECTROSTATICS */
1396             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1397
1398             fscal            = felec;
1399
1400             /* Calculate temporary vectorial force */
1401             tx               = _mm256_mul_ps(fscal,dx22);
1402             ty               = _mm256_mul_ps(fscal,dy22);
1403             tz               = _mm256_mul_ps(fscal,dz22);
1404
1405             /* Update vectorial force */
1406             fix2             = _mm256_add_ps(fix2,tx);
1407             fiy2             = _mm256_add_ps(fiy2,ty);
1408             fiz2             = _mm256_add_ps(fiz2,tz);
1409
1410             fjx2             = _mm256_add_ps(fjx2,tx);
1411             fjy2             = _mm256_add_ps(fjy2,ty);
1412             fjz2             = _mm256_add_ps(fjz2,tz);
1413
1414             fjptrA             = f+j_coord_offsetA;
1415             fjptrB             = f+j_coord_offsetB;
1416             fjptrC             = f+j_coord_offsetC;
1417             fjptrD             = f+j_coord_offsetD;
1418             fjptrE             = f+j_coord_offsetE;
1419             fjptrF             = f+j_coord_offsetF;
1420             fjptrG             = f+j_coord_offsetG;
1421             fjptrH             = f+j_coord_offsetH;
1422
1423             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1424                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1425
1426             /* Inner loop uses 243 flops */
1427         }
1428
1429         if(jidx<j_index_end)
1430         {
1431
1432             /* Get j neighbor index, and coordinate index */
1433             jnrlistA         = jjnr[jidx];
1434             jnrlistB         = jjnr[jidx+1];
1435             jnrlistC         = jjnr[jidx+2];
1436             jnrlistD         = jjnr[jidx+3];
1437             jnrlistE         = jjnr[jidx+4];
1438             jnrlistF         = jjnr[jidx+5];
1439             jnrlistG         = jjnr[jidx+6];
1440             jnrlistH         = jjnr[jidx+7];
1441             /* Sign of each element will be negative for non-real atoms.
1442              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1443              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1444              */
1445             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1446                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1447
1448             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1449             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1450             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1451             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1452             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1453             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1454             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1455             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1456             j_coord_offsetA  = DIM*jnrA;
1457             j_coord_offsetB  = DIM*jnrB;
1458             j_coord_offsetC  = DIM*jnrC;
1459             j_coord_offsetD  = DIM*jnrD;
1460             j_coord_offsetE  = DIM*jnrE;
1461             j_coord_offsetF  = DIM*jnrF;
1462             j_coord_offsetG  = DIM*jnrG;
1463             j_coord_offsetH  = DIM*jnrH;
1464
1465             /* load j atom coordinates */
1466             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1467                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1468                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1469                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1470                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1471
1472             /* Calculate displacement vector */
1473             dx00             = _mm256_sub_ps(ix0,jx0);
1474             dy00             = _mm256_sub_ps(iy0,jy0);
1475             dz00             = _mm256_sub_ps(iz0,jz0);
1476             dx01             = _mm256_sub_ps(ix0,jx1);
1477             dy01             = _mm256_sub_ps(iy0,jy1);
1478             dz01             = _mm256_sub_ps(iz0,jz1);
1479             dx02             = _mm256_sub_ps(ix0,jx2);
1480             dy02             = _mm256_sub_ps(iy0,jy2);
1481             dz02             = _mm256_sub_ps(iz0,jz2);
1482             dx10             = _mm256_sub_ps(ix1,jx0);
1483             dy10             = _mm256_sub_ps(iy1,jy0);
1484             dz10             = _mm256_sub_ps(iz1,jz0);
1485             dx11             = _mm256_sub_ps(ix1,jx1);
1486             dy11             = _mm256_sub_ps(iy1,jy1);
1487             dz11             = _mm256_sub_ps(iz1,jz1);
1488             dx12             = _mm256_sub_ps(ix1,jx2);
1489             dy12             = _mm256_sub_ps(iy1,jy2);
1490             dz12             = _mm256_sub_ps(iz1,jz2);
1491             dx20             = _mm256_sub_ps(ix2,jx0);
1492             dy20             = _mm256_sub_ps(iy2,jy0);
1493             dz20             = _mm256_sub_ps(iz2,jz0);
1494             dx21             = _mm256_sub_ps(ix2,jx1);
1495             dy21             = _mm256_sub_ps(iy2,jy1);
1496             dz21             = _mm256_sub_ps(iz2,jz1);
1497             dx22             = _mm256_sub_ps(ix2,jx2);
1498             dy22             = _mm256_sub_ps(iy2,jy2);
1499             dz22             = _mm256_sub_ps(iz2,jz2);
1500
1501             /* Calculate squared distance and things based on it */
1502             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1503             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1504             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1505             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1506             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1507             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1508             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1509             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1510             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1511
1512             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1513             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1514             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1515             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1516             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1517             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1518             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1519             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1520             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1521
1522             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1523             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1524             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1525             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1526             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1527             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1528             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1529             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1530             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1531
1532             fjx0             = _mm256_setzero_ps();
1533             fjy0             = _mm256_setzero_ps();
1534             fjz0             = _mm256_setzero_ps();
1535             fjx1             = _mm256_setzero_ps();
1536             fjy1             = _mm256_setzero_ps();
1537             fjz1             = _mm256_setzero_ps();
1538             fjx2             = _mm256_setzero_ps();
1539             fjy2             = _mm256_setzero_ps();
1540             fjz2             = _mm256_setzero_ps();
1541
1542             /**************************
1543              * CALCULATE INTERACTIONS *
1544              **************************/
1545
1546             /* REACTION-FIELD ELECTROSTATICS */
1547             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1548
1549             fscal            = felec;
1550
1551             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1552
1553             /* Calculate temporary vectorial force */
1554             tx               = _mm256_mul_ps(fscal,dx00);
1555             ty               = _mm256_mul_ps(fscal,dy00);
1556             tz               = _mm256_mul_ps(fscal,dz00);
1557
1558             /* Update vectorial force */
1559             fix0             = _mm256_add_ps(fix0,tx);
1560             fiy0             = _mm256_add_ps(fiy0,ty);
1561             fiz0             = _mm256_add_ps(fiz0,tz);
1562
1563             fjx0             = _mm256_add_ps(fjx0,tx);
1564             fjy0             = _mm256_add_ps(fjy0,ty);
1565             fjz0             = _mm256_add_ps(fjz0,tz);
1566
1567             /**************************
1568              * CALCULATE INTERACTIONS *
1569              **************************/
1570
1571             /* REACTION-FIELD ELECTROSTATICS */
1572             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1573
1574             fscal            = felec;
1575
1576             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1577
1578             /* Calculate temporary vectorial force */
1579             tx               = _mm256_mul_ps(fscal,dx01);
1580             ty               = _mm256_mul_ps(fscal,dy01);
1581             tz               = _mm256_mul_ps(fscal,dz01);
1582
1583             /* Update vectorial force */
1584             fix0             = _mm256_add_ps(fix0,tx);
1585             fiy0             = _mm256_add_ps(fiy0,ty);
1586             fiz0             = _mm256_add_ps(fiz0,tz);
1587
1588             fjx1             = _mm256_add_ps(fjx1,tx);
1589             fjy1             = _mm256_add_ps(fjy1,ty);
1590             fjz1             = _mm256_add_ps(fjz1,tz);
1591
1592             /**************************
1593              * CALCULATE INTERACTIONS *
1594              **************************/
1595
1596             /* REACTION-FIELD ELECTROSTATICS */
1597             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1598
1599             fscal            = felec;
1600
1601             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1602
1603             /* Calculate temporary vectorial force */
1604             tx               = _mm256_mul_ps(fscal,dx02);
1605             ty               = _mm256_mul_ps(fscal,dy02);
1606             tz               = _mm256_mul_ps(fscal,dz02);
1607
1608             /* Update vectorial force */
1609             fix0             = _mm256_add_ps(fix0,tx);
1610             fiy0             = _mm256_add_ps(fiy0,ty);
1611             fiz0             = _mm256_add_ps(fiz0,tz);
1612
1613             fjx2             = _mm256_add_ps(fjx2,tx);
1614             fjy2             = _mm256_add_ps(fjy2,ty);
1615             fjz2             = _mm256_add_ps(fjz2,tz);
1616
1617             /**************************
1618              * CALCULATE INTERACTIONS *
1619              **************************/
1620
1621             /* REACTION-FIELD ELECTROSTATICS */
1622             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1623
1624             fscal            = felec;
1625
1626             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1627
1628             /* Calculate temporary vectorial force */
1629             tx               = _mm256_mul_ps(fscal,dx10);
1630             ty               = _mm256_mul_ps(fscal,dy10);
1631             tz               = _mm256_mul_ps(fscal,dz10);
1632
1633             /* Update vectorial force */
1634             fix1             = _mm256_add_ps(fix1,tx);
1635             fiy1             = _mm256_add_ps(fiy1,ty);
1636             fiz1             = _mm256_add_ps(fiz1,tz);
1637
1638             fjx0             = _mm256_add_ps(fjx0,tx);
1639             fjy0             = _mm256_add_ps(fjy0,ty);
1640             fjz0             = _mm256_add_ps(fjz0,tz);
1641
1642             /**************************
1643              * CALCULATE INTERACTIONS *
1644              **************************/
1645
1646             /* REACTION-FIELD ELECTROSTATICS */
1647             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1648
1649             fscal            = felec;
1650
1651             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1652
1653             /* Calculate temporary vectorial force */
1654             tx               = _mm256_mul_ps(fscal,dx11);
1655             ty               = _mm256_mul_ps(fscal,dy11);
1656             tz               = _mm256_mul_ps(fscal,dz11);
1657
1658             /* Update vectorial force */
1659             fix1             = _mm256_add_ps(fix1,tx);
1660             fiy1             = _mm256_add_ps(fiy1,ty);
1661             fiz1             = _mm256_add_ps(fiz1,tz);
1662
1663             fjx1             = _mm256_add_ps(fjx1,tx);
1664             fjy1             = _mm256_add_ps(fjy1,ty);
1665             fjz1             = _mm256_add_ps(fjz1,tz);
1666
1667             /**************************
1668              * CALCULATE INTERACTIONS *
1669              **************************/
1670
1671             /* REACTION-FIELD ELECTROSTATICS */
1672             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1673
1674             fscal            = felec;
1675
1676             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1677
1678             /* Calculate temporary vectorial force */
1679             tx               = _mm256_mul_ps(fscal,dx12);
1680             ty               = _mm256_mul_ps(fscal,dy12);
1681             tz               = _mm256_mul_ps(fscal,dz12);
1682
1683             /* Update vectorial force */
1684             fix1             = _mm256_add_ps(fix1,tx);
1685             fiy1             = _mm256_add_ps(fiy1,ty);
1686             fiz1             = _mm256_add_ps(fiz1,tz);
1687
1688             fjx2             = _mm256_add_ps(fjx2,tx);
1689             fjy2             = _mm256_add_ps(fjy2,ty);
1690             fjz2             = _mm256_add_ps(fjz2,tz);
1691
1692             /**************************
1693              * CALCULATE INTERACTIONS *
1694              **************************/
1695
1696             /* REACTION-FIELD ELECTROSTATICS */
1697             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1698
1699             fscal            = felec;
1700
1701             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1702
1703             /* Calculate temporary vectorial force */
1704             tx               = _mm256_mul_ps(fscal,dx20);
1705             ty               = _mm256_mul_ps(fscal,dy20);
1706             tz               = _mm256_mul_ps(fscal,dz20);
1707
1708             /* Update vectorial force */
1709             fix2             = _mm256_add_ps(fix2,tx);
1710             fiy2             = _mm256_add_ps(fiy2,ty);
1711             fiz2             = _mm256_add_ps(fiz2,tz);
1712
1713             fjx0             = _mm256_add_ps(fjx0,tx);
1714             fjy0             = _mm256_add_ps(fjy0,ty);
1715             fjz0             = _mm256_add_ps(fjz0,tz);
1716
1717             /**************************
1718              * CALCULATE INTERACTIONS *
1719              **************************/
1720
1721             /* REACTION-FIELD ELECTROSTATICS */
1722             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1723
1724             fscal            = felec;
1725
1726             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1727
1728             /* Calculate temporary vectorial force */
1729             tx               = _mm256_mul_ps(fscal,dx21);
1730             ty               = _mm256_mul_ps(fscal,dy21);
1731             tz               = _mm256_mul_ps(fscal,dz21);
1732
1733             /* Update vectorial force */
1734             fix2             = _mm256_add_ps(fix2,tx);
1735             fiy2             = _mm256_add_ps(fiy2,ty);
1736             fiz2             = _mm256_add_ps(fiz2,tz);
1737
1738             fjx1             = _mm256_add_ps(fjx1,tx);
1739             fjy1             = _mm256_add_ps(fjy1,ty);
1740             fjz1             = _mm256_add_ps(fjz1,tz);
1741
1742             /**************************
1743              * CALCULATE INTERACTIONS *
1744              **************************/
1745
1746             /* REACTION-FIELD ELECTROSTATICS */
1747             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1748
1749             fscal            = felec;
1750
1751             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1752
1753             /* Calculate temporary vectorial force */
1754             tx               = _mm256_mul_ps(fscal,dx22);
1755             ty               = _mm256_mul_ps(fscal,dy22);
1756             tz               = _mm256_mul_ps(fscal,dz22);
1757
1758             /* Update vectorial force */
1759             fix2             = _mm256_add_ps(fix2,tx);
1760             fiy2             = _mm256_add_ps(fiy2,ty);
1761             fiz2             = _mm256_add_ps(fiz2,tz);
1762
1763             fjx2             = _mm256_add_ps(fjx2,tx);
1764             fjy2             = _mm256_add_ps(fjy2,ty);
1765             fjz2             = _mm256_add_ps(fjz2,tz);
1766
1767             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1768             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1769             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1770             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1771             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1772             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1773             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1774             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1775
1776             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1777                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1778
1779             /* Inner loop uses 243 flops */
1780         }
1781
1782         /* End of innermost loop */
1783
1784         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1785                                                  f+i_coord_offset,fshift+i_shift_offset);
1786
1787         /* Increment number of inner iterations */
1788         inneriter                  += j_index_end - j_index_start;
1789
1790         /* Outer loop uses 18 flops */
1791     }
1792
1793     /* Increment number of outer iterations */
1794     outeriter        += nri;
1795
1796     /* Update outer/inner flops */
1797
1798     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);
1799 }