src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecCoul_VdwLJ_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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  34  */
  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_ElecCoul_VdwLJ_GeomW3W3_VF_avx_256_single
  52  * Electrostatics interaction: Coulomb
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCoul_VdwLJ_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     int              nvdwtype;
 110     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 111     int              *vdwtype;
 112     real             *vdwparam;
 113     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 114     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 115     __m256           dummy_mask,cutoff_mask;
 116     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 117     __m256           one     = _mm256_set1_ps(1.0);
 118     __m256           two     = _mm256_set1_ps(2.0);
 119     x                = xx[0];
 120     f                = ff[0];
 121
 122     nri              = nlist->nri;
 123     iinr             = nlist->iinr;
 124     jindex           = nlist->jindex;
 125     jjnr             = nlist->jjnr;
 126     shiftidx         = nlist->shift;
 127     gid              = nlist->gid;
 128     shiftvec         = fr->shift_vec[0];
 129     fshift           = fr->fshift[0];
 130     facel            = _mm256_set1_ps(fr->epsfac);
 131     charge           = mdatoms->chargeA;
 132     nvdwtype         = fr->ntype;
 133     vdwparam         = fr->nbfp;
 134     vdwtype          = mdatoms->typeA;
 135
 136     /* Setup water-specific parameters */
 137     inr              = nlist->iinr[0];
 138     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 139     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 140     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 141     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 142
 143     jq0              = _mm256_set1_ps(charge[inr+0]);
 144     jq1              = _mm256_set1_ps(charge[inr+1]);
 145     jq2              = _mm256_set1_ps(charge[inr+2]);
 146     vdwjidx0A        = 2*vdwtype[inr+0];
 147     qq00             = _mm256_mul_ps(iq0,jq0);
 148     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
 149     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
 150     qq01             = _mm256_mul_ps(iq0,jq1);
 151     qq02             = _mm256_mul_ps(iq0,jq2);
 152     qq10             = _mm256_mul_ps(iq1,jq0);
 153     qq11             = _mm256_mul_ps(iq1,jq1);
 154     qq12             = _mm256_mul_ps(iq1,jq2);
 155     qq20             = _mm256_mul_ps(iq2,jq0);
 156     qq21             = _mm256_mul_ps(iq2,jq1);
 157     qq22             = _mm256_mul_ps(iq2,jq2);
 158
 159     /* Avoid stupid compiler warnings */
 160     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 161     j_coord_offsetA = 0;
 162     j_coord_offsetB = 0;
 163     j_coord_offsetC = 0;
 164     j_coord_offsetD = 0;
 165     j_coord_offsetE = 0;
 166     j_coord_offsetF = 0;
 167     j_coord_offsetG = 0;
 168     j_coord_offsetH = 0;
 169
 170     outeriter        = 0;
 171     inneriter        = 0;
 172
 173     for(iidx=0;iidx<4*DIM;iidx++)
 174     {
 175         scratch[iidx] = 0.0;
 176     }
 177
 178     /* Start outer loop over neighborlists */
 179     for(iidx=0; iidx<nri; iidx++)
 180     {
 181         /* Load shift vector for this list */
 182         i_shift_offset   = DIM*shiftidx[iidx];
 183
 184         /* Load limits for loop over neighbors */
 185         j_index_start    = jindex[iidx];
 186         j_index_end      = jindex[iidx+1];
 187
 188         /* Get outer coordinate index */
 189         inr              = iinr[iidx];
 190         i_coord_offset   = DIM*inr;
 191
 192         /* Load i particle coords and add shift vector */
 193         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 194                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 195
 196         fix0             = _mm256_setzero_ps();
 197         fiy0             = _mm256_setzero_ps();
 198         fiz0             = _mm256_setzero_ps();
 199         fix1             = _mm256_setzero_ps();
 200         fiy1             = _mm256_setzero_ps();
 201         fiz1             = _mm256_setzero_ps();
 202         fix2             = _mm256_setzero_ps();
 203         fiy2             = _mm256_setzero_ps();
 204         fiz2             = _mm256_setzero_ps();
 205
 206         /* Reset potential sums */
 207         velecsum         = _mm256_setzero_ps();
 208         vvdwsum          = _mm256_setzero_ps();
 209
 210         /* Start inner kernel loop */
 211         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 212         {
 213
 214             /* Get j neighbor index, and coordinate index */
 215             jnrA             = jjnr[jidx];
 216             jnrB             = jjnr[jidx+1];
 217             jnrC             = jjnr[jidx+2];
 218             jnrD             = jjnr[jidx+3];
 219             jnrE             = jjnr[jidx+4];
 220             jnrF             = jjnr[jidx+5];
 221             jnrG             = jjnr[jidx+6];
 222             jnrH             = jjnr[jidx+7];
 223             j_coord_offsetA  = DIM*jnrA;
 224             j_coord_offsetB  = DIM*jnrB;
 225             j_coord_offsetC  = DIM*jnrC;
 226             j_coord_offsetD  = DIM*jnrD;
 227             j_coord_offsetE  = DIM*jnrE;
 228             j_coord_offsetF  = DIM*jnrF;
 229             j_coord_offsetG  = DIM*jnrG;
 230             j_coord_offsetH  = DIM*jnrH;
 231
 232             /* load j atom coordinates */
 233             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 234                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 235                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 236                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 237                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 238
 239             /* Calculate displacement vector */
 240             dx00             = _mm256_sub_ps(ix0,jx0);
 241             dy00             = _mm256_sub_ps(iy0,jy0);
 242             dz00             = _mm256_sub_ps(iz0,jz0);
 243             dx01             = _mm256_sub_ps(ix0,jx1);
 244             dy01             = _mm256_sub_ps(iy0,jy1);
 245             dz01             = _mm256_sub_ps(iz0,jz1);
 246             dx02             = _mm256_sub_ps(ix0,jx2);
 247             dy02             = _mm256_sub_ps(iy0,jy2);
 248             dz02             = _mm256_sub_ps(iz0,jz2);
 249             dx10             = _mm256_sub_ps(ix1,jx0);
 250             dy10             = _mm256_sub_ps(iy1,jy0);
 251             dz10             = _mm256_sub_ps(iz1,jz0);
 252             dx11             = _mm256_sub_ps(ix1,jx1);
 253             dy11             = _mm256_sub_ps(iy1,jy1);
 254             dz11             = _mm256_sub_ps(iz1,jz1);
 255             dx12             = _mm256_sub_ps(ix1,jx2);
 256             dy12             = _mm256_sub_ps(iy1,jy2);
 257             dz12             = _mm256_sub_ps(iz1,jz2);
 258             dx20             = _mm256_sub_ps(ix2,jx0);
 259             dy20             = _mm256_sub_ps(iy2,jy0);
 260             dz20             = _mm256_sub_ps(iz2,jz0);
 261             dx21             = _mm256_sub_ps(ix2,jx1);
 262             dy21             = _mm256_sub_ps(iy2,jy1);
 263             dz21             = _mm256_sub_ps(iz2,jz1);
 264             dx22             = _mm256_sub_ps(ix2,jx2);
 265             dy22             = _mm256_sub_ps(iy2,jy2);
 266             dz22             = _mm256_sub_ps(iz2,jz2);
 267
 268             /* Calculate squared distance and things based on it */
 269             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 270             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 271             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 272             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 273             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 274             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 275             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 276             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 277             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 278
 279             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 280             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 281             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 282             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 283             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 284             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 285             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 286             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 287             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 288
 289             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 290             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 291             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 292             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 293             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 294             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 295             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 296             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 297             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 298
 299             fjx0             = _mm256_setzero_ps();
 300             fjy0             = _mm256_setzero_ps();
 301             fjz0             = _mm256_setzero_ps();
 302             fjx1             = _mm256_setzero_ps();
 303             fjy1             = _mm256_setzero_ps();
 304             fjz1             = _mm256_setzero_ps();
 305             fjx2             = _mm256_setzero_ps();
 306             fjy2             = _mm256_setzero_ps();
 307             fjz2             = _mm256_setzero_ps();
 308
 309             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             /* COULOMB ELECTROSTATICS */
 314             velec            = _mm256_mul_ps(qq00,rinv00);
 315             felec            = _mm256_mul_ps(velec,rinvsq00);
 316
 317             /* LENNARD-JONES DISPERSION/REPULSION */
 318
 319             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 320             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 321             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 322             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 323             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 324
 325             /* Update potential sum for this i atom from the interaction with this j atom. */
 326             velecsum         = _mm256_add_ps(velecsum,velec);
 327             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 328
 329             fscal            = _mm256_add_ps(felec,fvdw);
 330
 331             /* Calculate temporary vectorial force */
 332             tx               = _mm256_mul_ps(fscal,dx00);
 333             ty               = _mm256_mul_ps(fscal,dy00);
 334             tz               = _mm256_mul_ps(fscal,dz00);
 335
 336             /* Update vectorial force */
 337             fix0             = _mm256_add_ps(fix0,tx);
 338             fiy0             = _mm256_add_ps(fiy0,ty);
 339             fiz0             = _mm256_add_ps(fiz0,tz);
 340
 341             fjx0             = _mm256_add_ps(fjx0,tx);
 342             fjy0             = _mm256_add_ps(fjy0,ty);
 343             fjz0             = _mm256_add_ps(fjz0,tz);
 344
 345             /**************************
 346              * CALCULATE INTERACTIONS *
 347              **************************/
 348
 349             /* COULOMB ELECTROSTATICS */
 350             velec            = _mm256_mul_ps(qq01,rinv01);
 351             felec            = _mm256_mul_ps(velec,rinvsq01);
 352
 353             /* Update potential sum for this i atom from the interaction with this j atom. */
 354             velecsum         = _mm256_add_ps(velecsum,velec);
 355
 356             fscal            = felec;
 357
 358             /* Calculate temporary vectorial force */
 359             tx               = _mm256_mul_ps(fscal,dx01);
 360             ty               = _mm256_mul_ps(fscal,dy01);
 361             tz               = _mm256_mul_ps(fscal,dz01);
 362
 363             /* Update vectorial force */
 364             fix0             = _mm256_add_ps(fix0,tx);
 365             fiy0             = _mm256_add_ps(fiy0,ty);
 366             fiz0             = _mm256_add_ps(fiz0,tz);
 367
 368             fjx1             = _mm256_add_ps(fjx1,tx);
 369             fjy1             = _mm256_add_ps(fjy1,ty);
 370             fjz1             = _mm256_add_ps(fjz1,tz);
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             /* COULOMB ELECTROSTATICS */
 377             velec            = _mm256_mul_ps(qq02,rinv02);
 378             felec            = _mm256_mul_ps(velec,rinvsq02);
 379
 380             /* Update potential sum for this i atom from the interaction with this j atom. */
 381             velecsum         = _mm256_add_ps(velecsum,velec);
 382
 383             fscal            = felec;
 384
 385             /* Calculate temporary vectorial force */
 386             tx               = _mm256_mul_ps(fscal,dx02);
 387             ty               = _mm256_mul_ps(fscal,dy02);
 388             tz               = _mm256_mul_ps(fscal,dz02);
 389
 390             /* Update vectorial force */
 391             fix0             = _mm256_add_ps(fix0,tx);
 392             fiy0             = _mm256_add_ps(fiy0,ty);
 393             fiz0             = _mm256_add_ps(fiz0,tz);
 394
 395             fjx2             = _mm256_add_ps(fjx2,tx);
 396             fjy2             = _mm256_add_ps(fjy2,ty);
 397             fjz2             = _mm256_add_ps(fjz2,tz);
 398
 399             /**************************
 400              * CALCULATE INTERACTIONS *
 401              **************************/
 402
 403             /* COULOMB ELECTROSTATICS */
 404             velec            = _mm256_mul_ps(qq10,rinv10);
 405             felec            = _mm256_mul_ps(velec,rinvsq10);
 406
 407             /* Update potential sum for this i atom from the interaction with this j atom. */
 408             velecsum         = _mm256_add_ps(velecsum,velec);
 409
 410             fscal            = felec;
 411
 412             /* Calculate temporary vectorial force */
 413             tx               = _mm256_mul_ps(fscal,dx10);
 414             ty               = _mm256_mul_ps(fscal,dy10);
 415             tz               = _mm256_mul_ps(fscal,dz10);
 416
 417             /* Update vectorial force */
 418             fix1             = _mm256_add_ps(fix1,tx);
 419             fiy1             = _mm256_add_ps(fiy1,ty);
 420             fiz1             = _mm256_add_ps(fiz1,tz);
 421
 422             fjx0             = _mm256_add_ps(fjx0,tx);
 423             fjy0             = _mm256_add_ps(fjy0,ty);
 424             fjz0             = _mm256_add_ps(fjz0,tz);
 425
 426             /**************************
 427              * CALCULATE INTERACTIONS *
 428              **************************/
 429
 430             /* COULOMB ELECTROSTATICS */
 431             velec            = _mm256_mul_ps(qq11,rinv11);
 432             felec            = _mm256_mul_ps(velec,rinvsq11);
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velecsum         = _mm256_add_ps(velecsum,velec);
 436
 437             fscal            = felec;
 438
 439             /* Calculate temporary vectorial force */
 440             tx               = _mm256_mul_ps(fscal,dx11);
 441             ty               = _mm256_mul_ps(fscal,dy11);
 442             tz               = _mm256_mul_ps(fscal,dz11);
 443
 444             /* Update vectorial force */
 445             fix1             = _mm256_add_ps(fix1,tx);
 446             fiy1             = _mm256_add_ps(fiy1,ty);
 447             fiz1             = _mm256_add_ps(fiz1,tz);
 448
 449             fjx1             = _mm256_add_ps(fjx1,tx);
 450             fjy1             = _mm256_add_ps(fjy1,ty);
 451             fjz1             = _mm256_add_ps(fjz1,tz);
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             /* COULOMB ELECTROSTATICS */
 458             velec            = _mm256_mul_ps(qq12,rinv12);
 459             felec            = _mm256_mul_ps(velec,rinvsq12);
 460
 461             /* Update potential sum for this i atom from the interaction with this j atom. */
 462             velecsum         = _mm256_add_ps(velecsum,velec);
 463
 464             fscal            = felec;
 465
 466             /* Calculate temporary vectorial force */
 467             tx               = _mm256_mul_ps(fscal,dx12);
 468             ty               = _mm256_mul_ps(fscal,dy12);
 469             tz               = _mm256_mul_ps(fscal,dz12);
 470
 471             /* Update vectorial force */
 472             fix1             = _mm256_add_ps(fix1,tx);
 473             fiy1             = _mm256_add_ps(fiy1,ty);
 474             fiz1             = _mm256_add_ps(fiz1,tz);
 475
 476             fjx2             = _mm256_add_ps(fjx2,tx);
 477             fjy2             = _mm256_add_ps(fjy2,ty);
 478             fjz2             = _mm256_add_ps(fjz2,tz);
 479
 480             /**************************
 481              * CALCULATE INTERACTIONS *
 482              **************************/
 483
 484             /* COULOMB ELECTROSTATICS */
 485             velec            = _mm256_mul_ps(qq20,rinv20);
 486             felec            = _mm256_mul_ps(velec,rinvsq20);
 487
 488             /* Update potential sum for this i atom from the interaction with this j atom. */
 489             velecsum         = _mm256_add_ps(velecsum,velec);
 490
 491             fscal            = felec;
 492
 493             /* Calculate temporary vectorial force */
 494             tx               = _mm256_mul_ps(fscal,dx20);
 495             ty               = _mm256_mul_ps(fscal,dy20);
 496             tz               = _mm256_mul_ps(fscal,dz20);
 497
 498             /* Update vectorial force */
 499             fix2             = _mm256_add_ps(fix2,tx);
 500             fiy2             = _mm256_add_ps(fiy2,ty);
 501             fiz2             = _mm256_add_ps(fiz2,tz);
 502
 503             fjx0             = _mm256_add_ps(fjx0,tx);
 504             fjy0             = _mm256_add_ps(fjy0,ty);
 505             fjz0             = _mm256_add_ps(fjz0,tz);
 506
 507             /**************************
 508              * CALCULATE INTERACTIONS *
 509              **************************/
 510
 511             /* COULOMB ELECTROSTATICS */
 512             velec            = _mm256_mul_ps(qq21,rinv21);
 513             felec            = _mm256_mul_ps(velec,rinvsq21);
 514
 515             /* Update potential sum for this i atom from the interaction with this j atom. */
 516             velecsum         = _mm256_add_ps(velecsum,velec);
 517
 518             fscal            = felec;
 519
 520             /* Calculate temporary vectorial force */
 521             tx               = _mm256_mul_ps(fscal,dx21);
 522             ty               = _mm256_mul_ps(fscal,dy21);
 523             tz               = _mm256_mul_ps(fscal,dz21);
 524
 525             /* Update vectorial force */
 526             fix2             = _mm256_add_ps(fix2,tx);
 527             fiy2             = _mm256_add_ps(fiy2,ty);
 528             fiz2             = _mm256_add_ps(fiz2,tz);
 529
 530             fjx1             = _mm256_add_ps(fjx1,tx);
 531             fjy1             = _mm256_add_ps(fjy1,ty);
 532             fjz1             = _mm256_add_ps(fjz1,tz);
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             /* COULOMB ELECTROSTATICS */
 539             velec            = _mm256_mul_ps(qq22,rinv22);
 540             felec            = _mm256_mul_ps(velec,rinvsq22);
 541
 542             /* Update potential sum for this i atom from the interaction with this j atom. */
 543             velecsum         = _mm256_add_ps(velecsum,velec);
 544
 545             fscal            = felec;
 546
 547             /* Calculate temporary vectorial force */
 548             tx               = _mm256_mul_ps(fscal,dx22);
 549             ty               = _mm256_mul_ps(fscal,dy22);
 550             tz               = _mm256_mul_ps(fscal,dz22);
 551
 552             /* Update vectorial force */
 553             fix2             = _mm256_add_ps(fix2,tx);
 554             fiy2             = _mm256_add_ps(fiy2,ty);
 555             fiz2             = _mm256_add_ps(fiz2,tz);
 556
 557             fjx2             = _mm256_add_ps(fjx2,tx);
 558             fjy2             = _mm256_add_ps(fjy2,ty);
 559             fjz2             = _mm256_add_ps(fjz2,tz);
 560
 561             fjptrA             = f+j_coord_offsetA;
 562             fjptrB             = f+j_coord_offsetB;
 563             fjptrC             = f+j_coord_offsetC;
 564             fjptrD             = f+j_coord_offsetD;
 565             fjptrE             = f+j_coord_offsetE;
 566             fjptrF             = f+j_coord_offsetF;
 567             fjptrG             = f+j_coord_offsetG;
 568             fjptrH             = f+j_coord_offsetH;
 569
 570             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 571                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 572
 573             /* Inner loop uses 255 flops */
 574         }
 575
 576         if(jidx<j_index_end)
 577         {
 578
 579             /* Get j neighbor index, and coordinate index */
 580             jnrlistA         = jjnr[jidx];
 581             jnrlistB         = jjnr[jidx+1];
 582             jnrlistC         = jjnr[jidx+2];
 583             jnrlistD         = jjnr[jidx+3];
 584             jnrlistE         = jjnr[jidx+4];
 585             jnrlistF         = jjnr[jidx+5];
 586             jnrlistG         = jjnr[jidx+6];
 587             jnrlistH         = jjnr[jidx+7];
 588             /* Sign of each element will be negative for non-real atoms.
 589              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 590              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 591              */
 592             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 593                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 594
 595             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 596             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 597             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 598             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 599             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 600             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 601             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 602             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 603             j_coord_offsetA  = DIM*jnrA;
 604             j_coord_offsetB  = DIM*jnrB;
 605             j_coord_offsetC  = DIM*jnrC;
 606             j_coord_offsetD  = DIM*jnrD;
 607             j_coord_offsetE  = DIM*jnrE;
 608             j_coord_offsetF  = DIM*jnrF;
 609             j_coord_offsetG  = DIM*jnrG;
 610             j_coord_offsetH  = DIM*jnrH;
 611
 612             /* load j atom coordinates */
 613             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 614                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 615                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 616                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 617                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 618
 619             /* Calculate displacement vector */
 620             dx00             = _mm256_sub_ps(ix0,jx0);
 621             dy00             = _mm256_sub_ps(iy0,jy0);
 622             dz00             = _mm256_sub_ps(iz0,jz0);
 623             dx01             = _mm256_sub_ps(ix0,jx1);
 624             dy01             = _mm256_sub_ps(iy0,jy1);
 625             dz01             = _mm256_sub_ps(iz0,jz1);
 626             dx02             = _mm256_sub_ps(ix0,jx2);
 627             dy02             = _mm256_sub_ps(iy0,jy2);
 628             dz02             = _mm256_sub_ps(iz0,jz2);
 629             dx10             = _mm256_sub_ps(ix1,jx0);
 630             dy10             = _mm256_sub_ps(iy1,jy0);
 631             dz10             = _mm256_sub_ps(iz1,jz0);
 632             dx11             = _mm256_sub_ps(ix1,jx1);
 633             dy11             = _mm256_sub_ps(iy1,jy1);
 634             dz11             = _mm256_sub_ps(iz1,jz1);
 635             dx12             = _mm256_sub_ps(ix1,jx2);
 636             dy12             = _mm256_sub_ps(iy1,jy2);
 637             dz12             = _mm256_sub_ps(iz1,jz2);
 638             dx20             = _mm256_sub_ps(ix2,jx0);
 639             dy20             = _mm256_sub_ps(iy2,jy0);
 640             dz20             = _mm256_sub_ps(iz2,jz0);
 641             dx21             = _mm256_sub_ps(ix2,jx1);
 642             dy21             = _mm256_sub_ps(iy2,jy1);
 643             dz21             = _mm256_sub_ps(iz2,jz1);
 644             dx22             = _mm256_sub_ps(ix2,jx2);
 645             dy22             = _mm256_sub_ps(iy2,jy2);
 646             dz22             = _mm256_sub_ps(iz2,jz2);
 647
 648             /* Calculate squared distance and things based on it */
 649             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 650             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 651             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 652             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 653             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 654             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 655             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 656             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 657             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 658
 659             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 660             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 661             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 662             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 663             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 664             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 665             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 666             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 667             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 668
 669             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 670             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 671             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 672             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 673             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 674             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 675             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 676             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 677             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 678
 679             fjx0             = _mm256_setzero_ps();
 680             fjy0             = _mm256_setzero_ps();
 681             fjz0             = _mm256_setzero_ps();
 682             fjx1             = _mm256_setzero_ps();
 683             fjy1             = _mm256_setzero_ps();
 684             fjz1             = _mm256_setzero_ps();
 685             fjx2             = _mm256_setzero_ps();
 686             fjy2             = _mm256_setzero_ps();
 687             fjz2             = _mm256_setzero_ps();
 688
 689             /**************************
 690              * CALCULATE INTERACTIONS *
 691              **************************/
 692
 693             /* COULOMB ELECTROSTATICS */
 694             velec            = _mm256_mul_ps(qq00,rinv00);
 695             felec            = _mm256_mul_ps(velec,rinvsq00);
 696
 697             /* LENNARD-JONES DISPERSION/REPULSION */
 698
 699             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 700             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 701             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 702             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 703             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 704
 705             /* Update potential sum for this i atom from the interaction with this j atom. */
 706             velec            = _mm256_andnot_ps(dummy_mask,velec);
 707             velecsum         = _mm256_add_ps(velecsum,velec);
 708             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 709             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 710
 711             fscal            = _mm256_add_ps(felec,fvdw);
 712
 713             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 714
 715             /* Calculate temporary vectorial force */
 716             tx               = _mm256_mul_ps(fscal,dx00);
 717             ty               = _mm256_mul_ps(fscal,dy00);
 718             tz               = _mm256_mul_ps(fscal,dz00);
 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             fjx0             = _mm256_add_ps(fjx0,tx);
 726             fjy0             = _mm256_add_ps(fjy0,ty);
 727             fjz0             = _mm256_add_ps(fjz0,tz);
 728
 729             /**************************
 730              * CALCULATE INTERACTIONS *
 731              **************************/
 732
 733             /* COULOMB ELECTROSTATICS */
 734             velec            = _mm256_mul_ps(qq01,rinv01);
 735             felec            = _mm256_mul_ps(velec,rinvsq01);
 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,dx01);
 747             ty               = _mm256_mul_ps(fscal,dy01);
 748             tz               = _mm256_mul_ps(fscal,dz01);
 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             fjx1             = _mm256_add_ps(fjx1,tx);
 756             fjy1             = _mm256_add_ps(fjy1,ty);
 757             fjz1             = _mm256_add_ps(fjz1,tz);
 758
 759             /**************************
 760              * CALCULATE INTERACTIONS *
 761              **************************/
 762
 763             /* COULOMB ELECTROSTATICS */
 764             velec            = _mm256_mul_ps(qq02,rinv02);
 765             felec            = _mm256_mul_ps(velec,rinvsq02);
 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,dx02);
 777             ty               = _mm256_mul_ps(fscal,dy02);
 778             tz               = _mm256_mul_ps(fscal,dz02);
 779
 780             /* Update vectorial force */
 781             fix0             = _mm256_add_ps(fix0,tx);
 782             fiy0             = _mm256_add_ps(fiy0,ty);
 783             fiz0             = _mm256_add_ps(fiz0,tz);
 784
 785             fjx2             = _mm256_add_ps(fjx2,tx);
 786             fjy2             = _mm256_add_ps(fjy2,ty);
 787             fjz2             = _mm256_add_ps(fjz2,tz);
 788
 789             /**************************
 790              * CALCULATE INTERACTIONS *
 791              **************************/
 792
 793             /* COULOMB ELECTROSTATICS */
 794             velec            = _mm256_mul_ps(qq10,rinv10);
 795             felec            = _mm256_mul_ps(velec,rinvsq10);
 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,dx10);
 807             ty               = _mm256_mul_ps(fscal,dy10);
 808             tz               = _mm256_mul_ps(fscal,dz10);
 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             fjx0             = _mm256_add_ps(fjx0,tx);
 816             fjy0             = _mm256_add_ps(fjy0,ty);
 817             fjz0             = _mm256_add_ps(fjz0,tz);
 818
 819             /**************************
 820              * CALCULATE INTERACTIONS *
 821              **************************/
 822
 823             /* COULOMB ELECTROSTATICS */
 824             velec            = _mm256_mul_ps(qq11,rinv11);
 825             felec            = _mm256_mul_ps(velec,rinvsq11);
 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,dx11);
 837             ty               = _mm256_mul_ps(fscal,dy11);
 838             tz               = _mm256_mul_ps(fscal,dz11);
 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             fjx1             = _mm256_add_ps(fjx1,tx);
 846             fjy1             = _mm256_add_ps(fjy1,ty);
 847             fjz1             = _mm256_add_ps(fjz1,tz);
 848
 849             /**************************
 850              * CALCULATE INTERACTIONS *
 851              **************************/
 852
 853             /* COULOMB ELECTROSTATICS */
 854             velec            = _mm256_mul_ps(qq12,rinv12);
 855             felec            = _mm256_mul_ps(velec,rinvsq12);
 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,dx12);
 867             ty               = _mm256_mul_ps(fscal,dy12);
 868             tz               = _mm256_mul_ps(fscal,dz12);
 869
 870             /* Update vectorial force */
 871             fix1             = _mm256_add_ps(fix1,tx);
 872             fiy1             = _mm256_add_ps(fiy1,ty);
 873             fiz1             = _mm256_add_ps(fiz1,tz);
 874
 875             fjx2             = _mm256_add_ps(fjx2,tx);
 876             fjy2             = _mm256_add_ps(fjy2,ty);
 877             fjz2             = _mm256_add_ps(fjz2,tz);
 878
 879             /**************************
 880              * CALCULATE INTERACTIONS *
 881              **************************/
 882
 883             /* COULOMB ELECTROSTATICS */
 884             velec            = _mm256_mul_ps(qq20,rinv20);
 885             felec            = _mm256_mul_ps(velec,rinvsq20);
 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,dx20);
 897             ty               = _mm256_mul_ps(fscal,dy20);
 898             tz               = _mm256_mul_ps(fscal,dz20);
 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             fjx0             = _mm256_add_ps(fjx0,tx);
 906             fjy0             = _mm256_add_ps(fjy0,ty);
 907             fjz0             = _mm256_add_ps(fjz0,tz);
 908
 909             /**************************
 910              * CALCULATE INTERACTIONS *
 911              **************************/
 912
 913             /* COULOMB ELECTROSTATICS */
 914             velec            = _mm256_mul_ps(qq21,rinv21);
 915             felec            = _mm256_mul_ps(velec,rinvsq21);
 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,dx21);
 927             ty               = _mm256_mul_ps(fscal,dy21);
 928             tz               = _mm256_mul_ps(fscal,dz21);
 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             fjx1             = _mm256_add_ps(fjx1,tx);
 936             fjy1             = _mm256_add_ps(fjy1,ty);
 937             fjz1             = _mm256_add_ps(fjz1,tz);
 938
 939             /**************************
 940              * CALCULATE INTERACTIONS *
 941              **************************/
 942
 943             /* COULOMB ELECTROSTATICS */
 944             velec            = _mm256_mul_ps(qq22,rinv22);
 945             felec            = _mm256_mul_ps(velec,rinvsq22);
 946
 947             /* Update potential sum for this i atom from the interaction with this j atom. */
 948             velec            = _mm256_andnot_ps(dummy_mask,velec);
 949             velecsum         = _mm256_add_ps(velecsum,velec);
 950
 951             fscal            = felec;
 952
 953             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 954
 955             /* Calculate temporary vectorial force */
 956             tx               = _mm256_mul_ps(fscal,dx22);
 957             ty               = _mm256_mul_ps(fscal,dy22);
 958             tz               = _mm256_mul_ps(fscal,dz22);
 959
 960             /* Update vectorial force */
 961             fix2             = _mm256_add_ps(fix2,tx);
 962             fiy2             = _mm256_add_ps(fiy2,ty);
 963             fiz2             = _mm256_add_ps(fiz2,tz);
 964
 965             fjx2             = _mm256_add_ps(fjx2,tx);
 966             fjy2             = _mm256_add_ps(fjy2,ty);
 967             fjz2             = _mm256_add_ps(fjz2,tz);
 968
 969             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 970             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 971             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 972             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 973             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 974             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 975             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 976             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 977
 978             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 979                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 980
 981             /* Inner loop uses 255 flops */
 982         }
 983
 984         /* End of innermost loop */
 985
 986         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 987                                                  f+i_coord_offset,fshift+i_shift_offset);
 988
 989         ggid                        = gid[iidx];
 990         /* Update potential energies */
 991         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 992         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 993
 994         /* Increment number of inner iterations */
 995         inneriter                  += j_index_end - j_index_start;
 996
 997         /* Outer loop uses 20 flops */
 998     }
 999
1000     /* Increment number of outer iterations */
1001     outeriter        += nri;
1002
1003     /* Update outer/inner flops */
1004
1005     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*255);
1006 }
1007 /*
1008  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_avx_256_single
1009  * Electrostatics interaction: Coulomb
1010  * VdW interaction:            LennardJones
1011  * Geometry:                   Water3-Water3
1012  * Calculate force/pot:        Force
1013  */
1014 void
1015 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_avx_256_single
1016                     (t_nblist                    * gmx_restrict       nlist,
1017                      rvec                        * gmx_restrict          xx,
1018                      rvec                        * gmx_restrict          ff,
1019                      t_forcerec                  * gmx_restrict          fr,
1020                      t_mdatoms                   * gmx_restrict     mdatoms,
1021                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1022                      t_nrnb                      * gmx_restrict        nrnb)
1023 {
1024     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1025      * just 0 for non-waters.
1026      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1027      * jnr indices corresponding to data put in the four positions in the SIMD register.
1028      */
1029     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1030     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1031     int              jnrA,jnrB,jnrC,jnrD;
1032     int              jnrE,jnrF,jnrG,jnrH;
1033     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1034     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1035     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1036     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1037     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1038     real             rcutoff_scalar;
1039     real             *shiftvec,*fshift,*x,*f;
1040     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1041     real             scratch[4*DIM];
1042     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1043     real *           vdwioffsetptr0;
1044     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1045     real *           vdwioffsetptr1;
1046     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1047     real *           vdwioffsetptr2;
1048     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1049     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1050     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1051     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1052     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1053     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1054     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1055     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1056     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1057     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1058     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1059     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1060     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1061     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1062     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1063     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1064     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1065     real             *charge;
1066     int              nvdwtype;
1067     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1068     int              *vdwtype;
1069     real             *vdwparam;
1070     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
1071     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
1072     __m256           dummy_mask,cutoff_mask;
1073     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1074     __m256           one     = _mm256_set1_ps(1.0);
1075     __m256           two     = _mm256_set1_ps(2.0);
1076     x                = xx[0];
1077     f                = ff[0];
1078
1079     nri              = nlist->nri;
1080     iinr             = nlist->iinr;
1081     jindex           = nlist->jindex;
1082     jjnr             = nlist->jjnr;
1083     shiftidx         = nlist->shift;
1084     gid              = nlist->gid;
1085     shiftvec         = fr->shift_vec[0];
1086     fshift           = fr->fshift[0];
1087     facel            = _mm256_set1_ps(fr->epsfac);
1088     charge           = mdatoms->chargeA;
1089     nvdwtype         = fr->ntype;
1090     vdwparam         = fr->nbfp;
1091     vdwtype          = mdatoms->typeA;
1092
1093     /* Setup water-specific parameters */
1094     inr              = nlist->iinr[0];
1095     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1096     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1097     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1098     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1099
1100     jq0              = _mm256_set1_ps(charge[inr+0]);
1101     jq1              = _mm256_set1_ps(charge[inr+1]);
1102     jq2              = _mm256_set1_ps(charge[inr+2]);
1103     vdwjidx0A        = 2*vdwtype[inr+0];
1104     qq00             = _mm256_mul_ps(iq0,jq0);
1105     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1106     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1107     qq01             = _mm256_mul_ps(iq0,jq1);
1108     qq02             = _mm256_mul_ps(iq0,jq2);
1109     qq10             = _mm256_mul_ps(iq1,jq0);
1110     qq11             = _mm256_mul_ps(iq1,jq1);
1111     qq12             = _mm256_mul_ps(iq1,jq2);
1112     qq20             = _mm256_mul_ps(iq2,jq0);
1113     qq21             = _mm256_mul_ps(iq2,jq1);
1114     qq22             = _mm256_mul_ps(iq2,jq2);
1115
1116     /* Avoid stupid compiler warnings */
1117     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1118     j_coord_offsetA = 0;
1119     j_coord_offsetB = 0;
1120     j_coord_offsetC = 0;
1121     j_coord_offsetD = 0;
1122     j_coord_offsetE = 0;
1123     j_coord_offsetF = 0;
1124     j_coord_offsetG = 0;
1125     j_coord_offsetH = 0;
1126
1127     outeriter        = 0;
1128     inneriter        = 0;
1129
1130     for(iidx=0;iidx<4*DIM;iidx++)
1131     {
1132         scratch[iidx] = 0.0;
1133     }
1134
1135     /* Start outer loop over neighborlists */
1136     for(iidx=0; iidx<nri; iidx++)
1137     {
1138         /* Load shift vector for this list */
1139         i_shift_offset   = DIM*shiftidx[iidx];
1140
1141         /* Load limits for loop over neighbors */
1142         j_index_start    = jindex[iidx];
1143         j_index_end      = jindex[iidx+1];
1144
1145         /* Get outer coordinate index */
1146         inr              = iinr[iidx];
1147         i_coord_offset   = DIM*inr;
1148
1149         /* Load i particle coords and add shift vector */
1150         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1151                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1152
1153         fix0             = _mm256_setzero_ps();
1154         fiy0             = _mm256_setzero_ps();
1155         fiz0             = _mm256_setzero_ps();
1156         fix1             = _mm256_setzero_ps();
1157         fiy1             = _mm256_setzero_ps();
1158         fiz1             = _mm256_setzero_ps();
1159         fix2             = _mm256_setzero_ps();
1160         fiy2             = _mm256_setzero_ps();
1161         fiz2             = _mm256_setzero_ps();
1162
1163         /* Start inner kernel loop */
1164         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1165         {
1166
1167             /* Get j neighbor index, and coordinate index */
1168             jnrA             = jjnr[jidx];
1169             jnrB             = jjnr[jidx+1];
1170             jnrC             = jjnr[jidx+2];
1171             jnrD             = jjnr[jidx+3];
1172             jnrE             = jjnr[jidx+4];
1173             jnrF             = jjnr[jidx+5];
1174             jnrG             = jjnr[jidx+6];
1175             jnrH             = jjnr[jidx+7];
1176             j_coord_offsetA  = DIM*jnrA;
1177             j_coord_offsetB  = DIM*jnrB;
1178             j_coord_offsetC  = DIM*jnrC;
1179             j_coord_offsetD  = DIM*jnrD;
1180             j_coord_offsetE  = DIM*jnrE;
1181             j_coord_offsetF  = DIM*jnrF;
1182             j_coord_offsetG  = DIM*jnrG;
1183             j_coord_offsetH  = DIM*jnrH;
1184
1185             /* load j atom coordinates */
1186             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1187                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1188                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1189                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1190                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1191
1192             /* Calculate displacement vector */
1193             dx00             = _mm256_sub_ps(ix0,jx0);
1194             dy00             = _mm256_sub_ps(iy0,jy0);
1195             dz00             = _mm256_sub_ps(iz0,jz0);
1196             dx01             = _mm256_sub_ps(ix0,jx1);
1197             dy01             = _mm256_sub_ps(iy0,jy1);
1198             dz01             = _mm256_sub_ps(iz0,jz1);
1199             dx02             = _mm256_sub_ps(ix0,jx2);
1200             dy02             = _mm256_sub_ps(iy0,jy2);
1201             dz02             = _mm256_sub_ps(iz0,jz2);
1202             dx10             = _mm256_sub_ps(ix1,jx0);
1203             dy10             = _mm256_sub_ps(iy1,jy0);
1204             dz10             = _mm256_sub_ps(iz1,jz0);
1205             dx11             = _mm256_sub_ps(ix1,jx1);
1206             dy11             = _mm256_sub_ps(iy1,jy1);
1207             dz11             = _mm256_sub_ps(iz1,jz1);
1208             dx12             = _mm256_sub_ps(ix1,jx2);
1209             dy12             = _mm256_sub_ps(iy1,jy2);
1210             dz12             = _mm256_sub_ps(iz1,jz2);
1211             dx20             = _mm256_sub_ps(ix2,jx0);
1212             dy20             = _mm256_sub_ps(iy2,jy0);
1213             dz20             = _mm256_sub_ps(iz2,jz0);
1214             dx21             = _mm256_sub_ps(ix2,jx1);
1215             dy21             = _mm256_sub_ps(iy2,jy1);
1216             dz21             = _mm256_sub_ps(iz2,jz1);
1217             dx22             = _mm256_sub_ps(ix2,jx2);
1218             dy22             = _mm256_sub_ps(iy2,jy2);
1219             dz22             = _mm256_sub_ps(iz2,jz2);
1220
1221             /* Calculate squared distance and things based on it */
1222             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1223             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1224             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1225             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1226             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1227             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1228             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1229             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1230             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1231
1232             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1233             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1234             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1235             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1236             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1237             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1238             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1239             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1240             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1241
1242             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1243             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1244             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1245             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1246             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1247             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1248             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1249             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1250             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1251
1252             fjx0             = _mm256_setzero_ps();
1253             fjy0             = _mm256_setzero_ps();
1254             fjz0             = _mm256_setzero_ps();
1255             fjx1             = _mm256_setzero_ps();
1256             fjy1             = _mm256_setzero_ps();
1257             fjz1             = _mm256_setzero_ps();
1258             fjx2             = _mm256_setzero_ps();
1259             fjy2             = _mm256_setzero_ps();
1260             fjz2             = _mm256_setzero_ps();
1261
1262             /**************************
1263              * CALCULATE INTERACTIONS *
1264              **************************/
1265
1266             /* COULOMB ELECTROSTATICS */
1267             velec            = _mm256_mul_ps(qq00,rinv00);
1268             felec            = _mm256_mul_ps(velec,rinvsq00);
1269
1270             /* LENNARD-JONES DISPERSION/REPULSION */
1271
1272             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1273             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1274
1275             fscal            = _mm256_add_ps(felec,fvdw);
1276
1277             /* Calculate temporary vectorial force */
1278             tx               = _mm256_mul_ps(fscal,dx00);
1279             ty               = _mm256_mul_ps(fscal,dy00);
1280             tz               = _mm256_mul_ps(fscal,dz00);
1281
1282             /* Update vectorial force */
1283             fix0             = _mm256_add_ps(fix0,tx);
1284             fiy0             = _mm256_add_ps(fiy0,ty);
1285             fiz0             = _mm256_add_ps(fiz0,tz);
1286
1287             fjx0             = _mm256_add_ps(fjx0,tx);
1288             fjy0             = _mm256_add_ps(fjy0,ty);
1289             fjz0             = _mm256_add_ps(fjz0,tz);
1290
1291             /**************************
1292              * CALCULATE INTERACTIONS *
1293              **************************/
1294
1295             /* COULOMB ELECTROSTATICS */
1296             velec            = _mm256_mul_ps(qq01,rinv01);
1297             felec            = _mm256_mul_ps(velec,rinvsq01);
1298
1299             fscal            = felec;
1300
1301             /* Calculate temporary vectorial force */
1302             tx               = _mm256_mul_ps(fscal,dx01);
1303             ty               = _mm256_mul_ps(fscal,dy01);
1304             tz               = _mm256_mul_ps(fscal,dz01);
1305
1306             /* Update vectorial force */
1307             fix0             = _mm256_add_ps(fix0,tx);
1308             fiy0             = _mm256_add_ps(fiy0,ty);
1309             fiz0             = _mm256_add_ps(fiz0,tz);
1310
1311             fjx1             = _mm256_add_ps(fjx1,tx);
1312             fjy1             = _mm256_add_ps(fjy1,ty);
1313             fjz1             = _mm256_add_ps(fjz1,tz);
1314
1315             /**************************
1316              * CALCULATE INTERACTIONS *
1317              **************************/
1318
1319             /* COULOMB ELECTROSTATICS */
1320             velec            = _mm256_mul_ps(qq02,rinv02);
1321             felec            = _mm256_mul_ps(velec,rinvsq02);
1322
1323             fscal            = felec;
1324
1325             /* Calculate temporary vectorial force */
1326             tx               = _mm256_mul_ps(fscal,dx02);
1327             ty               = _mm256_mul_ps(fscal,dy02);
1328             tz               = _mm256_mul_ps(fscal,dz02);
1329
1330             /* Update vectorial force */
1331             fix0             = _mm256_add_ps(fix0,tx);
1332             fiy0             = _mm256_add_ps(fiy0,ty);
1333             fiz0             = _mm256_add_ps(fiz0,tz);
1334
1335             fjx2             = _mm256_add_ps(fjx2,tx);
1336             fjy2             = _mm256_add_ps(fjy2,ty);
1337             fjz2             = _mm256_add_ps(fjz2,tz);
1338
1339             /**************************
1340              * CALCULATE INTERACTIONS *
1341              **************************/
1342
1343             /* COULOMB ELECTROSTATICS */
1344             velec            = _mm256_mul_ps(qq10,rinv10);
1345             felec            = _mm256_mul_ps(velec,rinvsq10);
1346
1347             fscal            = felec;
1348
1349             /* Calculate temporary vectorial force */
1350             tx               = _mm256_mul_ps(fscal,dx10);
1351             ty               = _mm256_mul_ps(fscal,dy10);
1352             tz               = _mm256_mul_ps(fscal,dz10);
1353
1354             /* Update vectorial force */
1355             fix1             = _mm256_add_ps(fix1,tx);
1356             fiy1             = _mm256_add_ps(fiy1,ty);
1357             fiz1             = _mm256_add_ps(fiz1,tz);
1358
1359             fjx0             = _mm256_add_ps(fjx0,tx);
1360             fjy0             = _mm256_add_ps(fjy0,ty);
1361             fjz0             = _mm256_add_ps(fjz0,tz);
1362
1363             /**************************
1364              * CALCULATE INTERACTIONS *
1365              **************************/
1366
1367             /* COULOMB ELECTROSTATICS */
1368             velec            = _mm256_mul_ps(qq11,rinv11);
1369             felec            = _mm256_mul_ps(velec,rinvsq11);
1370
1371             fscal            = felec;
1372
1373             /* Calculate temporary vectorial force */
1374             tx               = _mm256_mul_ps(fscal,dx11);
1375             ty               = _mm256_mul_ps(fscal,dy11);
1376             tz               = _mm256_mul_ps(fscal,dz11);
1377
1378             /* Update vectorial force */
1379             fix1             = _mm256_add_ps(fix1,tx);
1380             fiy1             = _mm256_add_ps(fiy1,ty);
1381             fiz1             = _mm256_add_ps(fiz1,tz);
1382
1383             fjx1             = _mm256_add_ps(fjx1,tx);
1384             fjy1             = _mm256_add_ps(fjy1,ty);
1385             fjz1             = _mm256_add_ps(fjz1,tz);
1386
1387             /**************************
1388              * CALCULATE INTERACTIONS *
1389              **************************/
1390
1391             /* COULOMB ELECTROSTATICS */
1392             velec            = _mm256_mul_ps(qq12,rinv12);
1393             felec            = _mm256_mul_ps(velec,rinvsq12);
1394
1395             fscal            = felec;
1396
1397             /* Calculate temporary vectorial force */
1398             tx               = _mm256_mul_ps(fscal,dx12);
1399             ty               = _mm256_mul_ps(fscal,dy12);
1400             tz               = _mm256_mul_ps(fscal,dz12);
1401
1402             /* Update vectorial force */
1403             fix1             = _mm256_add_ps(fix1,tx);
1404             fiy1             = _mm256_add_ps(fiy1,ty);
1405             fiz1             = _mm256_add_ps(fiz1,tz);
1406
1407             fjx2             = _mm256_add_ps(fjx2,tx);
1408             fjy2             = _mm256_add_ps(fjy2,ty);
1409             fjz2             = _mm256_add_ps(fjz2,tz);
1410
1411             /**************************
1412              * CALCULATE INTERACTIONS *
1413              **************************/
1414
1415             /* COULOMB ELECTROSTATICS */
1416             velec            = _mm256_mul_ps(qq20,rinv20);
1417             felec            = _mm256_mul_ps(velec,rinvsq20);
1418
1419             fscal            = felec;
1420
1421             /* Calculate temporary vectorial force */
1422             tx               = _mm256_mul_ps(fscal,dx20);
1423             ty               = _mm256_mul_ps(fscal,dy20);
1424             tz               = _mm256_mul_ps(fscal,dz20);
1425
1426             /* Update vectorial force */
1427             fix2             = _mm256_add_ps(fix2,tx);
1428             fiy2             = _mm256_add_ps(fiy2,ty);
1429             fiz2             = _mm256_add_ps(fiz2,tz);
1430
1431             fjx0             = _mm256_add_ps(fjx0,tx);
1432             fjy0             = _mm256_add_ps(fjy0,ty);
1433             fjz0             = _mm256_add_ps(fjz0,tz);
1434
1435             /**************************
1436              * CALCULATE INTERACTIONS *
1437              **************************/
1438
1439             /* COULOMB ELECTROSTATICS */
1440             velec            = _mm256_mul_ps(qq21,rinv21);
1441             felec            = _mm256_mul_ps(velec,rinvsq21);
1442
1443             fscal            = felec;
1444
1445             /* Calculate temporary vectorial force */
1446             tx               = _mm256_mul_ps(fscal,dx21);
1447             ty               = _mm256_mul_ps(fscal,dy21);
1448             tz               = _mm256_mul_ps(fscal,dz21);
1449
1450             /* Update vectorial force */
1451             fix2             = _mm256_add_ps(fix2,tx);
1452             fiy2             = _mm256_add_ps(fiy2,ty);
1453             fiz2             = _mm256_add_ps(fiz2,tz);
1454
1455             fjx1             = _mm256_add_ps(fjx1,tx);
1456             fjy1             = _mm256_add_ps(fjy1,ty);
1457             fjz1             = _mm256_add_ps(fjz1,tz);
1458
1459             /**************************
1460              * CALCULATE INTERACTIONS *
1461              **************************/
1462
1463             /* COULOMB ELECTROSTATICS */
1464             velec            = _mm256_mul_ps(qq22,rinv22);
1465             felec            = _mm256_mul_ps(velec,rinvsq22);
1466
1467             fscal            = felec;
1468
1469             /* Calculate temporary vectorial force */
1470             tx               = _mm256_mul_ps(fscal,dx22);
1471             ty               = _mm256_mul_ps(fscal,dy22);
1472             tz               = _mm256_mul_ps(fscal,dz22);
1473
1474             /* Update vectorial force */
1475             fix2             = _mm256_add_ps(fix2,tx);
1476             fiy2             = _mm256_add_ps(fiy2,ty);
1477             fiz2             = _mm256_add_ps(fiz2,tz);
1478
1479             fjx2             = _mm256_add_ps(fjx2,tx);
1480             fjy2             = _mm256_add_ps(fjy2,ty);
1481             fjz2             = _mm256_add_ps(fjz2,tz);
1482
1483             fjptrA             = f+j_coord_offsetA;
1484             fjptrB             = f+j_coord_offsetB;
1485             fjptrC             = f+j_coord_offsetC;
1486             fjptrD             = f+j_coord_offsetD;
1487             fjptrE             = f+j_coord_offsetE;
1488             fjptrF             = f+j_coord_offsetF;
1489             fjptrG             = f+j_coord_offsetG;
1490             fjptrH             = f+j_coord_offsetH;
1491
1492             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1493                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1494
1495             /* Inner loop uses 241 flops */
1496         }
1497
1498         if(jidx<j_index_end)
1499         {
1500
1501             /* Get j neighbor index, and coordinate index */
1502             jnrlistA         = jjnr[jidx];
1503             jnrlistB         = jjnr[jidx+1];
1504             jnrlistC         = jjnr[jidx+2];
1505             jnrlistD         = jjnr[jidx+3];
1506             jnrlistE         = jjnr[jidx+4];
1507             jnrlistF         = jjnr[jidx+5];
1508             jnrlistG         = jjnr[jidx+6];
1509             jnrlistH         = jjnr[jidx+7];
1510             /* Sign of each element will be negative for non-real atoms.
1511              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1512              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1513              */
1514             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1515                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1516
1517             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1518             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1519             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1520             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1521             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1522             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1523             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1524             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1525             j_coord_offsetA  = DIM*jnrA;
1526             j_coord_offsetB  = DIM*jnrB;
1527             j_coord_offsetC  = DIM*jnrC;
1528             j_coord_offsetD  = DIM*jnrD;
1529             j_coord_offsetE  = DIM*jnrE;
1530             j_coord_offsetF  = DIM*jnrF;
1531             j_coord_offsetG  = DIM*jnrG;
1532             j_coord_offsetH  = DIM*jnrH;
1533
1534             /* load j atom coordinates */
1535             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1536                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1537                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1538                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1539                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1540
1541             /* Calculate displacement vector */
1542             dx00             = _mm256_sub_ps(ix0,jx0);
1543             dy00             = _mm256_sub_ps(iy0,jy0);
1544             dz00             = _mm256_sub_ps(iz0,jz0);
1545             dx01             = _mm256_sub_ps(ix0,jx1);
1546             dy01             = _mm256_sub_ps(iy0,jy1);
1547             dz01             = _mm256_sub_ps(iz0,jz1);
1548             dx02             = _mm256_sub_ps(ix0,jx2);
1549             dy02             = _mm256_sub_ps(iy0,jy2);
1550             dz02             = _mm256_sub_ps(iz0,jz2);
1551             dx10             = _mm256_sub_ps(ix1,jx0);
1552             dy10             = _mm256_sub_ps(iy1,jy0);
1553             dz10             = _mm256_sub_ps(iz1,jz0);
1554             dx11             = _mm256_sub_ps(ix1,jx1);
1555             dy11             = _mm256_sub_ps(iy1,jy1);
1556             dz11             = _mm256_sub_ps(iz1,jz1);
1557             dx12             = _mm256_sub_ps(ix1,jx2);
1558             dy12             = _mm256_sub_ps(iy1,jy2);
1559             dz12             = _mm256_sub_ps(iz1,jz2);
1560             dx20             = _mm256_sub_ps(ix2,jx0);
1561             dy20             = _mm256_sub_ps(iy2,jy0);
1562             dz20             = _mm256_sub_ps(iz2,jz0);
1563             dx21             = _mm256_sub_ps(ix2,jx1);
1564             dy21             = _mm256_sub_ps(iy2,jy1);
1565             dz21             = _mm256_sub_ps(iz2,jz1);
1566             dx22             = _mm256_sub_ps(ix2,jx2);
1567             dy22             = _mm256_sub_ps(iy2,jy2);
1568             dz22             = _mm256_sub_ps(iz2,jz2);
1569
1570             /* Calculate squared distance and things based on it */
1571             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1572             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1573             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1574             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1575             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1576             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1577             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1578             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1579             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1580
1581             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1582             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1583             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1584             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1585             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1586             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1587             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1588             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1589             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1590
1591             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1592             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1593             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1594             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1595             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1596             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1597             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1598             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1599             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1600
1601             fjx0             = _mm256_setzero_ps();
1602             fjy0             = _mm256_setzero_ps();
1603             fjz0             = _mm256_setzero_ps();
1604             fjx1             = _mm256_setzero_ps();
1605             fjy1             = _mm256_setzero_ps();
1606             fjz1             = _mm256_setzero_ps();
1607             fjx2             = _mm256_setzero_ps();
1608             fjy2             = _mm256_setzero_ps();
1609             fjz2             = _mm256_setzero_ps();
1610
1611             /**************************
1612              * CALCULATE INTERACTIONS *
1613              **************************/
1614
1615             /* COULOMB ELECTROSTATICS */
1616             velec            = _mm256_mul_ps(qq00,rinv00);
1617             felec            = _mm256_mul_ps(velec,rinvsq00);
1618
1619             /* LENNARD-JONES DISPERSION/REPULSION */
1620
1621             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1622             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1623
1624             fscal            = _mm256_add_ps(felec,fvdw);
1625
1626             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1627
1628             /* Calculate temporary vectorial force */
1629             tx               = _mm256_mul_ps(fscal,dx00);
1630             ty               = _mm256_mul_ps(fscal,dy00);
1631             tz               = _mm256_mul_ps(fscal,dz00);
1632
1633             /* Update vectorial force */
1634             fix0             = _mm256_add_ps(fix0,tx);
1635             fiy0             = _mm256_add_ps(fiy0,ty);
1636             fiz0             = _mm256_add_ps(fiz0,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             /* COULOMB ELECTROSTATICS */
1647             velec            = _mm256_mul_ps(qq01,rinv01);
1648             felec            = _mm256_mul_ps(velec,rinvsq01);
1649
1650             fscal            = felec;
1651
1652             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1653
1654             /* Calculate temporary vectorial force */
1655             tx               = _mm256_mul_ps(fscal,dx01);
1656             ty               = _mm256_mul_ps(fscal,dy01);
1657             tz               = _mm256_mul_ps(fscal,dz01);
1658
1659             /* Update vectorial force */
1660             fix0             = _mm256_add_ps(fix0,tx);
1661             fiy0             = _mm256_add_ps(fiy0,ty);
1662             fiz0             = _mm256_add_ps(fiz0,tz);
1663
1664             fjx1             = _mm256_add_ps(fjx1,tx);
1665             fjy1             = _mm256_add_ps(fjy1,ty);
1666             fjz1             = _mm256_add_ps(fjz1,tz);
1667
1668             /**************************
1669              * CALCULATE INTERACTIONS *
1670              **************************/
1671
1672             /* COULOMB ELECTROSTATICS */
1673             velec            = _mm256_mul_ps(qq02,rinv02);
1674             felec            = _mm256_mul_ps(velec,rinvsq02);
1675
1676             fscal            = felec;
1677
1678             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1679
1680             /* Calculate temporary vectorial force */
1681             tx               = _mm256_mul_ps(fscal,dx02);
1682             ty               = _mm256_mul_ps(fscal,dy02);
1683             tz               = _mm256_mul_ps(fscal,dz02);
1684
1685             /* Update vectorial force */
1686             fix0             = _mm256_add_ps(fix0,tx);
1687             fiy0             = _mm256_add_ps(fiy0,ty);
1688             fiz0             = _mm256_add_ps(fiz0,tz);
1689
1690             fjx2             = _mm256_add_ps(fjx2,tx);
1691             fjy2             = _mm256_add_ps(fjy2,ty);
1692             fjz2             = _mm256_add_ps(fjz2,tz);
1693
1694             /**************************
1695              * CALCULATE INTERACTIONS *
1696              **************************/
1697
1698             /* COULOMB ELECTROSTATICS */
1699             velec            = _mm256_mul_ps(qq10,rinv10);
1700             felec            = _mm256_mul_ps(velec,rinvsq10);
1701
1702             fscal            = felec;
1703
1704             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1705
1706             /* Calculate temporary vectorial force */
1707             tx               = _mm256_mul_ps(fscal,dx10);
1708             ty               = _mm256_mul_ps(fscal,dy10);
1709             tz               = _mm256_mul_ps(fscal,dz10);
1710
1711             /* Update vectorial force */
1712             fix1             = _mm256_add_ps(fix1,tx);
1713             fiy1             = _mm256_add_ps(fiy1,ty);
1714             fiz1             = _mm256_add_ps(fiz1,tz);
1715
1716             fjx0             = _mm256_add_ps(fjx0,tx);
1717             fjy0             = _mm256_add_ps(fjy0,ty);
1718             fjz0             = _mm256_add_ps(fjz0,tz);
1719
1720             /**************************
1721              * CALCULATE INTERACTIONS *
1722              **************************/
1723
1724             /* COULOMB ELECTROSTATICS */
1725             velec            = _mm256_mul_ps(qq11,rinv11);
1726             felec            = _mm256_mul_ps(velec,rinvsq11);
1727
1728             fscal            = felec;
1729
1730             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1731
1732             /* Calculate temporary vectorial force */
1733             tx               = _mm256_mul_ps(fscal,dx11);
1734             ty               = _mm256_mul_ps(fscal,dy11);
1735             tz               = _mm256_mul_ps(fscal,dz11);
1736
1737             /* Update vectorial force */
1738             fix1             = _mm256_add_ps(fix1,tx);
1739             fiy1             = _mm256_add_ps(fiy1,ty);
1740             fiz1             = _mm256_add_ps(fiz1,tz);
1741
1742             fjx1             = _mm256_add_ps(fjx1,tx);
1743             fjy1             = _mm256_add_ps(fjy1,ty);
1744             fjz1             = _mm256_add_ps(fjz1,tz);
1745
1746             /**************************
1747              * CALCULATE INTERACTIONS *
1748              **************************/
1749
1750             /* COULOMB ELECTROSTATICS */
1751             velec            = _mm256_mul_ps(qq12,rinv12);
1752             felec            = _mm256_mul_ps(velec,rinvsq12);
1753
1754             fscal            = felec;
1755
1756             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1757
1758             /* Calculate temporary vectorial force */
1759             tx               = _mm256_mul_ps(fscal,dx12);
1760             ty               = _mm256_mul_ps(fscal,dy12);
1761             tz               = _mm256_mul_ps(fscal,dz12);
1762
1763             /* Update vectorial force */
1764             fix1             = _mm256_add_ps(fix1,tx);
1765             fiy1             = _mm256_add_ps(fiy1,ty);
1766             fiz1             = _mm256_add_ps(fiz1,tz);
1767
1768             fjx2             = _mm256_add_ps(fjx2,tx);
1769             fjy2             = _mm256_add_ps(fjy2,ty);
1770             fjz2             = _mm256_add_ps(fjz2,tz);
1771
1772             /**************************
1773              * CALCULATE INTERACTIONS *
1774              **************************/
1775
1776             /* COULOMB ELECTROSTATICS */
1777             velec            = _mm256_mul_ps(qq20,rinv20);
1778             felec            = _mm256_mul_ps(velec,rinvsq20);
1779
1780             fscal            = felec;
1781
1782             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1783
1784             /* Calculate temporary vectorial force */
1785             tx               = _mm256_mul_ps(fscal,dx20);
1786             ty               = _mm256_mul_ps(fscal,dy20);
1787             tz               = _mm256_mul_ps(fscal,dz20);
1788
1789             /* Update vectorial force */
1790             fix2             = _mm256_add_ps(fix2,tx);
1791             fiy2             = _mm256_add_ps(fiy2,ty);
1792             fiz2             = _mm256_add_ps(fiz2,tz);
1793
1794             fjx0             = _mm256_add_ps(fjx0,tx);
1795             fjy0             = _mm256_add_ps(fjy0,ty);
1796             fjz0             = _mm256_add_ps(fjz0,tz);
1797
1798             /**************************
1799              * CALCULATE INTERACTIONS *
1800              **************************/
1801
1802             /* COULOMB ELECTROSTATICS */
1803             velec            = _mm256_mul_ps(qq21,rinv21);
1804             felec            = _mm256_mul_ps(velec,rinvsq21);
1805
1806             fscal            = felec;
1807
1808             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1809
1810             /* Calculate temporary vectorial force */
1811             tx               = _mm256_mul_ps(fscal,dx21);
1812             ty               = _mm256_mul_ps(fscal,dy21);
1813             tz               = _mm256_mul_ps(fscal,dz21);
1814
1815             /* Update vectorial force */
1816             fix2             = _mm256_add_ps(fix2,tx);
1817             fiy2             = _mm256_add_ps(fiy2,ty);
1818             fiz2             = _mm256_add_ps(fiz2,tz);
1819
1820             fjx1             = _mm256_add_ps(fjx1,tx);
1821             fjy1             = _mm256_add_ps(fjy1,ty);
1822             fjz1             = _mm256_add_ps(fjz1,tz);
1823
1824             /**************************
1825              * CALCULATE INTERACTIONS *
1826              **************************/
1827
1828             /* COULOMB ELECTROSTATICS */
1829             velec            = _mm256_mul_ps(qq22,rinv22);
1830             felec            = _mm256_mul_ps(velec,rinvsq22);
1831
1832             fscal            = felec;
1833
1834             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1835
1836             /* Calculate temporary vectorial force */
1837             tx               = _mm256_mul_ps(fscal,dx22);
1838             ty               = _mm256_mul_ps(fscal,dy22);
1839             tz               = _mm256_mul_ps(fscal,dz22);
1840
1841             /* Update vectorial force */
1842             fix2             = _mm256_add_ps(fix2,tx);
1843             fiy2             = _mm256_add_ps(fiy2,ty);
1844             fiz2             = _mm256_add_ps(fiz2,tz);
1845
1846             fjx2             = _mm256_add_ps(fjx2,tx);
1847             fjy2             = _mm256_add_ps(fjy2,ty);
1848             fjz2             = _mm256_add_ps(fjz2,tz);
1849
1850             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1851             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1852             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1853             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1854             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1855             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1856             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1857             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1858
1859             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1860                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1861
1862             /* Inner loop uses 241 flops */
1863         }
1864
1865         /* End of innermost loop */
1866
1867         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1868                                                  f+i_coord_offset,fshift+i_shift_offset);
1869
1870         /* Increment number of inner iterations */
1871         inneriter                  += j_index_end - j_index_start;
1872
1873         /* Outer loop uses 18 flops */
1874     }
1875
1876     /* Increment number of outer iterations */
1877     outeriter        += nri;
1878
1879     /* Update outer/inner flops */
1880
1881     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*241);
1882 }