src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRF_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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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_avx_256_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_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     krf              = _mm256_set1_ps(fr->ic->k_rf);
 133     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 134     crf              = _mm256_set1_ps(fr->ic->c_rf);
 135     nvdwtype         = fr->ntype;
 136     vdwparam         = fr->nbfp;
 137     vdwtype          = mdatoms->typeA;
 138
 139     /* Setup water-specific parameters */
 140     inr              = nlist->iinr[0];
 141     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 142     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 143     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 144     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 145
 146     jq0              = _mm256_set1_ps(charge[inr+0]);
 147     jq1              = _mm256_set1_ps(charge[inr+1]);
 148     jq2              = _mm256_set1_ps(charge[inr+2]);
 149     vdwjidx0A        = 2*vdwtype[inr+0];
 150     qq00             = _mm256_mul_ps(iq0,jq0);
 151     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
 152     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
 153     qq01             = _mm256_mul_ps(iq0,jq1);
 154     qq02             = _mm256_mul_ps(iq0,jq2);
 155     qq10             = _mm256_mul_ps(iq1,jq0);
 156     qq11             = _mm256_mul_ps(iq1,jq1);
 157     qq12             = _mm256_mul_ps(iq1,jq2);
 158     qq20             = _mm256_mul_ps(iq2,jq0);
 159     qq21             = _mm256_mul_ps(iq2,jq1);
 160     qq22             = _mm256_mul_ps(iq2,jq2);
 161
 162     /* Avoid stupid compiler warnings */
 163     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 164     j_coord_offsetA = 0;
 165     j_coord_offsetB = 0;
 166     j_coord_offsetC = 0;
 167     j_coord_offsetD = 0;
 168     j_coord_offsetE = 0;
 169     j_coord_offsetF = 0;
 170     j_coord_offsetG = 0;
 171     j_coord_offsetH = 0;
 172
 173     outeriter        = 0;
 174     inneriter        = 0;
 175
 176     for(iidx=0;iidx<4*DIM;iidx++)
 177     {
 178         scratch[iidx] = 0.0;
 179     }
 180
 181     /* Start outer loop over neighborlists */
 182     for(iidx=0; iidx<nri; iidx++)
 183     {
 184         /* Load shift vector for this list */
 185         i_shift_offset   = DIM*shiftidx[iidx];
 186
 187         /* Load limits for loop over neighbors */
 188         j_index_start    = jindex[iidx];
 189         j_index_end      = jindex[iidx+1];
 190
 191         /* Get outer coordinate index */
 192         inr              = iinr[iidx];
 193         i_coord_offset   = DIM*inr;
 194
 195         /* Load i particle coords and add shift vector */
 196         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 197                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 198
 199         fix0             = _mm256_setzero_ps();
 200         fiy0             = _mm256_setzero_ps();
 201         fiz0             = _mm256_setzero_ps();
 202         fix1             = _mm256_setzero_ps();
 203         fiy1             = _mm256_setzero_ps();
 204         fiz1             = _mm256_setzero_ps();
 205         fix2             = _mm256_setzero_ps();
 206         fiy2             = _mm256_setzero_ps();
 207         fiz2             = _mm256_setzero_ps();
 208
 209         /* Reset potential sums */
 210         velecsum         = _mm256_setzero_ps();
 211         vvdwsum          = _mm256_setzero_ps();
 212
 213         /* Start inner kernel loop */
 214         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 215         {
 216
 217             /* Get j neighbor index, and coordinate index */
 218             jnrA             = jjnr[jidx];
 219             jnrB             = jjnr[jidx+1];
 220             jnrC             = jjnr[jidx+2];
 221             jnrD             = jjnr[jidx+3];
 222             jnrE             = jjnr[jidx+4];
 223             jnrF             = jjnr[jidx+5];
 224             jnrG             = jjnr[jidx+6];
 225             jnrH             = jjnr[jidx+7];
 226             j_coord_offsetA  = DIM*jnrA;
 227             j_coord_offsetB  = DIM*jnrB;
 228             j_coord_offsetC  = DIM*jnrC;
 229             j_coord_offsetD  = DIM*jnrD;
 230             j_coord_offsetE  = DIM*jnrE;
 231             j_coord_offsetF  = DIM*jnrF;
 232             j_coord_offsetG  = DIM*jnrG;
 233             j_coord_offsetH  = DIM*jnrH;
 234
 235             /* load j atom coordinates */
 236             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 237                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 238                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 239                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 240                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 241
 242             /* Calculate displacement vector */
 243             dx00             = _mm256_sub_ps(ix0,jx0);
 244             dy00             = _mm256_sub_ps(iy0,jy0);
 245             dz00             = _mm256_sub_ps(iz0,jz0);
 246             dx01             = _mm256_sub_ps(ix0,jx1);
 247             dy01             = _mm256_sub_ps(iy0,jy1);
 248             dz01             = _mm256_sub_ps(iz0,jz1);
 249             dx02             = _mm256_sub_ps(ix0,jx2);
 250             dy02             = _mm256_sub_ps(iy0,jy2);
 251             dz02             = _mm256_sub_ps(iz0,jz2);
 252             dx10             = _mm256_sub_ps(ix1,jx0);
 253             dy10             = _mm256_sub_ps(iy1,jy0);
 254             dz10             = _mm256_sub_ps(iz1,jz0);
 255             dx11             = _mm256_sub_ps(ix1,jx1);
 256             dy11             = _mm256_sub_ps(iy1,jy1);
 257             dz11             = _mm256_sub_ps(iz1,jz1);
 258             dx12             = _mm256_sub_ps(ix1,jx2);
 259             dy12             = _mm256_sub_ps(iy1,jy2);
 260             dz12             = _mm256_sub_ps(iz1,jz2);
 261             dx20             = _mm256_sub_ps(ix2,jx0);
 262             dy20             = _mm256_sub_ps(iy2,jy0);
 263             dz20             = _mm256_sub_ps(iz2,jz0);
 264             dx21             = _mm256_sub_ps(ix2,jx1);
 265             dy21             = _mm256_sub_ps(iy2,jy1);
 266             dz21             = _mm256_sub_ps(iz2,jz1);
 267             dx22             = _mm256_sub_ps(ix2,jx2);
 268             dy22             = _mm256_sub_ps(iy2,jy2);
 269             dz22             = _mm256_sub_ps(iz2,jz2);
 270
 271             /* Calculate squared distance and things based on it */
 272             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 273             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 274             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 275             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 276             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 277             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 278             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 279             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 280             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 281
 282             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 283             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 284             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 285             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 286             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 287             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 288             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 289             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 290             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 291
 292             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 293             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 294             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 295             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 296             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 297             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 298             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 299             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 300             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 301
 302             fjx0             = _mm256_setzero_ps();
 303             fjy0             = _mm256_setzero_ps();
 304             fjz0             = _mm256_setzero_ps();
 305             fjx1             = _mm256_setzero_ps();
 306             fjy1             = _mm256_setzero_ps();
 307             fjz1             = _mm256_setzero_ps();
 308             fjx2             = _mm256_setzero_ps();
 309             fjy2             = _mm256_setzero_ps();
 310             fjz2             = _mm256_setzero_ps();
 311
 312             /**************************
 313              * CALCULATE INTERACTIONS *
 314              **************************/
 315
 316             /* REACTION-FIELD ELECTROSTATICS */
 317             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 318             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 319
 320             /* LENNARD-JONES DISPERSION/REPULSION */
 321
 322             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 323             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 324             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 325             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 326             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 327
 328             /* Update potential sum for this i atom from the interaction with this j atom. */
 329             velecsum         = _mm256_add_ps(velecsum,velec);
 330             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 331
 332             fscal            = _mm256_add_ps(felec,fvdw);
 333
 334             /* Calculate temporary vectorial force */
 335             tx               = _mm256_mul_ps(fscal,dx00);
 336             ty               = _mm256_mul_ps(fscal,dy00);
 337             tz               = _mm256_mul_ps(fscal,dz00);
 338
 339             /* Update vectorial force */
 340             fix0             = _mm256_add_ps(fix0,tx);
 341             fiy0             = _mm256_add_ps(fiy0,ty);
 342             fiz0             = _mm256_add_ps(fiz0,tz);
 343
 344             fjx0             = _mm256_add_ps(fjx0,tx);
 345             fjy0             = _mm256_add_ps(fjy0,ty);
 346             fjz0             = _mm256_add_ps(fjz0,tz);
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             /* REACTION-FIELD ELECTROSTATICS */
 353             velec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
 354             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
 355
 356             /* Update potential sum for this i atom from the interaction with this j atom. */
 357             velecsum         = _mm256_add_ps(velecsum,velec);
 358
 359             fscal            = felec;
 360
 361             /* Calculate temporary vectorial force */
 362             tx               = _mm256_mul_ps(fscal,dx01);
 363             ty               = _mm256_mul_ps(fscal,dy01);
 364             tz               = _mm256_mul_ps(fscal,dz01);
 365
 366             /* Update vectorial force */
 367             fix0             = _mm256_add_ps(fix0,tx);
 368             fiy0             = _mm256_add_ps(fiy0,ty);
 369             fiz0             = _mm256_add_ps(fiz0,tz);
 370
 371             fjx1             = _mm256_add_ps(fjx1,tx);
 372             fjy1             = _mm256_add_ps(fjy1,ty);
 373             fjz1             = _mm256_add_ps(fjz1,tz);
 374
 375             /**************************
 376              * CALCULATE INTERACTIONS *
 377              **************************/
 378
 379             /* REACTION-FIELD ELECTROSTATICS */
 380             velec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
 381             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
 382
 383             /* Update potential sum for this i atom from the interaction with this j atom. */
 384             velecsum         = _mm256_add_ps(velecsum,velec);
 385
 386             fscal            = felec;
 387
 388             /* Calculate temporary vectorial force */
 389             tx               = _mm256_mul_ps(fscal,dx02);
 390             ty               = _mm256_mul_ps(fscal,dy02);
 391             tz               = _mm256_mul_ps(fscal,dz02);
 392
 393             /* Update vectorial force */
 394             fix0             = _mm256_add_ps(fix0,tx);
 395             fiy0             = _mm256_add_ps(fiy0,ty);
 396             fiz0             = _mm256_add_ps(fiz0,tz);
 397
 398             fjx2             = _mm256_add_ps(fjx2,tx);
 399             fjy2             = _mm256_add_ps(fjy2,ty);
 400             fjz2             = _mm256_add_ps(fjz2,tz);
 401
 402             /**************************
 403              * CALCULATE INTERACTIONS *
 404              **************************/
 405
 406             /* REACTION-FIELD ELECTROSTATICS */
 407             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 408             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 409
 410             /* Update potential sum for this i atom from the interaction with this j atom. */
 411             velecsum         = _mm256_add_ps(velecsum,velec);
 412
 413             fscal            = felec;
 414
 415             /* Calculate temporary vectorial force */
 416             tx               = _mm256_mul_ps(fscal,dx10);
 417             ty               = _mm256_mul_ps(fscal,dy10);
 418             tz               = _mm256_mul_ps(fscal,dz10);
 419
 420             /* Update vectorial force */
 421             fix1             = _mm256_add_ps(fix1,tx);
 422             fiy1             = _mm256_add_ps(fiy1,ty);
 423             fiz1             = _mm256_add_ps(fiz1,tz);
 424
 425             fjx0             = _mm256_add_ps(fjx0,tx);
 426             fjy0             = _mm256_add_ps(fjy0,ty);
 427             fjz0             = _mm256_add_ps(fjz0,tz);
 428
 429             /**************************
 430              * CALCULATE INTERACTIONS *
 431              **************************/
 432
 433             /* REACTION-FIELD ELECTROSTATICS */
 434             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 435             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 436
 437             /* Update potential sum for this i atom from the interaction with this j atom. */
 438             velecsum         = _mm256_add_ps(velecsum,velec);
 439
 440             fscal            = felec;
 441
 442             /* Calculate temporary vectorial force */
 443             tx               = _mm256_mul_ps(fscal,dx11);
 444             ty               = _mm256_mul_ps(fscal,dy11);
 445             tz               = _mm256_mul_ps(fscal,dz11);
 446
 447             /* Update vectorial force */
 448             fix1             = _mm256_add_ps(fix1,tx);
 449             fiy1             = _mm256_add_ps(fiy1,ty);
 450             fiz1             = _mm256_add_ps(fiz1,tz);
 451
 452             fjx1             = _mm256_add_ps(fjx1,tx);
 453             fjy1             = _mm256_add_ps(fjy1,ty);
 454             fjz1             = _mm256_add_ps(fjz1,tz);
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             /* REACTION-FIELD ELECTROSTATICS */
 461             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 462             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 463
 464             /* Update potential sum for this i atom from the interaction with this j atom. */
 465             velecsum         = _mm256_add_ps(velecsum,velec);
 466
 467             fscal            = felec;
 468
 469             /* Calculate temporary vectorial force */
 470             tx               = _mm256_mul_ps(fscal,dx12);
 471             ty               = _mm256_mul_ps(fscal,dy12);
 472             tz               = _mm256_mul_ps(fscal,dz12);
 473
 474             /* Update vectorial force */
 475             fix1             = _mm256_add_ps(fix1,tx);
 476             fiy1             = _mm256_add_ps(fiy1,ty);
 477             fiz1             = _mm256_add_ps(fiz1,tz);
 478
 479             fjx2             = _mm256_add_ps(fjx2,tx);
 480             fjy2             = _mm256_add_ps(fjy2,ty);
 481             fjz2             = _mm256_add_ps(fjz2,tz);
 482
 483             /**************************
 484              * CALCULATE INTERACTIONS *
 485              **************************/
 486
 487             /* REACTION-FIELD ELECTROSTATICS */
 488             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 489             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 490
 491             /* Update potential sum for this i atom from the interaction with this j atom. */
 492             velecsum         = _mm256_add_ps(velecsum,velec);
 493
 494             fscal            = felec;
 495
 496             /* Calculate temporary vectorial force */
 497             tx               = _mm256_mul_ps(fscal,dx20);
 498             ty               = _mm256_mul_ps(fscal,dy20);
 499             tz               = _mm256_mul_ps(fscal,dz20);
 500
 501             /* Update vectorial force */
 502             fix2             = _mm256_add_ps(fix2,tx);
 503             fiy2             = _mm256_add_ps(fiy2,ty);
 504             fiz2             = _mm256_add_ps(fiz2,tz);
 505
 506             fjx0             = _mm256_add_ps(fjx0,tx);
 507             fjy0             = _mm256_add_ps(fjy0,ty);
 508             fjz0             = _mm256_add_ps(fjz0,tz);
 509
 510             /**************************
 511              * CALCULATE INTERACTIONS *
 512              **************************/
 513
 514             /* REACTION-FIELD ELECTROSTATICS */
 515             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 516             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 517
 518             /* Update potential sum for this i atom from the interaction with this j atom. */
 519             velecsum         = _mm256_add_ps(velecsum,velec);
 520
 521             fscal            = felec;
 522
 523             /* Calculate temporary vectorial force */
 524             tx               = _mm256_mul_ps(fscal,dx21);
 525             ty               = _mm256_mul_ps(fscal,dy21);
 526             tz               = _mm256_mul_ps(fscal,dz21);
 527
 528             /* Update vectorial force */
 529             fix2             = _mm256_add_ps(fix2,tx);
 530             fiy2             = _mm256_add_ps(fiy2,ty);
 531             fiz2             = _mm256_add_ps(fiz2,tz);
 532
 533             fjx1             = _mm256_add_ps(fjx1,tx);
 534             fjy1             = _mm256_add_ps(fjy1,ty);
 535             fjz1             = _mm256_add_ps(fjz1,tz);
 536
 537             /**************************
 538              * CALCULATE INTERACTIONS *
 539              **************************/
 540
 541             /* REACTION-FIELD ELECTROSTATICS */
 542             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 543             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 544
 545             /* Update potential sum for this i atom from the interaction with this j atom. */
 546             velecsum         = _mm256_add_ps(velecsum,velec);
 547
 548             fscal            = felec;
 549
 550             /* Calculate temporary vectorial force */
 551             tx               = _mm256_mul_ps(fscal,dx22);
 552             ty               = _mm256_mul_ps(fscal,dy22);
 553             tz               = _mm256_mul_ps(fscal,dz22);
 554
 555             /* Update vectorial force */
 556             fix2             = _mm256_add_ps(fix2,tx);
 557             fiy2             = _mm256_add_ps(fiy2,ty);
 558             fiz2             = _mm256_add_ps(fiz2,tz);
 559
 560             fjx2             = _mm256_add_ps(fjx2,tx);
 561             fjy2             = _mm256_add_ps(fjy2,ty);
 562             fjz2             = _mm256_add_ps(fjz2,tz);
 563
 564             fjptrA             = f+j_coord_offsetA;
 565             fjptrB             = f+j_coord_offsetB;
 566             fjptrC             = f+j_coord_offsetC;
 567             fjptrD             = f+j_coord_offsetD;
 568             fjptrE             = f+j_coord_offsetE;
 569             fjptrF             = f+j_coord_offsetF;
 570             fjptrG             = f+j_coord_offsetG;
 571             fjptrH             = f+j_coord_offsetH;
 572
 573             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 574                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 575
 576             /* Inner loop uses 300 flops */
 577         }
 578
 579         if(jidx<j_index_end)
 580         {
 581
 582             /* Get j neighbor index, and coordinate index */
 583             jnrlistA         = jjnr[jidx];
 584             jnrlistB         = jjnr[jidx+1];
 585             jnrlistC         = jjnr[jidx+2];
 586             jnrlistD         = jjnr[jidx+3];
 587             jnrlistE         = jjnr[jidx+4];
 588             jnrlistF         = jjnr[jidx+5];
 589             jnrlistG         = jjnr[jidx+6];
 590             jnrlistH         = jjnr[jidx+7];
 591             /* Sign of each element will be negative for non-real atoms.
 592              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 593              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 594              */
 595             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 596                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 597
 598             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 599             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 600             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 601             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 602             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 603             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 604             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 605             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 606             j_coord_offsetA  = DIM*jnrA;
 607             j_coord_offsetB  = DIM*jnrB;
 608             j_coord_offsetC  = DIM*jnrC;
 609             j_coord_offsetD  = DIM*jnrD;
 610             j_coord_offsetE  = DIM*jnrE;
 611             j_coord_offsetF  = DIM*jnrF;
 612             j_coord_offsetG  = DIM*jnrG;
 613             j_coord_offsetH  = DIM*jnrH;
 614
 615             /* load j atom coordinates */
 616             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 617                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 618                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 619                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 620                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 621
 622             /* Calculate displacement vector */
 623             dx00             = _mm256_sub_ps(ix0,jx0);
 624             dy00             = _mm256_sub_ps(iy0,jy0);
 625             dz00             = _mm256_sub_ps(iz0,jz0);
 626             dx01             = _mm256_sub_ps(ix0,jx1);
 627             dy01             = _mm256_sub_ps(iy0,jy1);
 628             dz01             = _mm256_sub_ps(iz0,jz1);
 629             dx02             = _mm256_sub_ps(ix0,jx2);
 630             dy02             = _mm256_sub_ps(iy0,jy2);
 631             dz02             = _mm256_sub_ps(iz0,jz2);
 632             dx10             = _mm256_sub_ps(ix1,jx0);
 633             dy10             = _mm256_sub_ps(iy1,jy0);
 634             dz10             = _mm256_sub_ps(iz1,jz0);
 635             dx11             = _mm256_sub_ps(ix1,jx1);
 636             dy11             = _mm256_sub_ps(iy1,jy1);
 637             dz11             = _mm256_sub_ps(iz1,jz1);
 638             dx12             = _mm256_sub_ps(ix1,jx2);
 639             dy12             = _mm256_sub_ps(iy1,jy2);
 640             dz12             = _mm256_sub_ps(iz1,jz2);
 641             dx20             = _mm256_sub_ps(ix2,jx0);
 642             dy20             = _mm256_sub_ps(iy2,jy0);
 643             dz20             = _mm256_sub_ps(iz2,jz0);
 644             dx21             = _mm256_sub_ps(ix2,jx1);
 645             dy21             = _mm256_sub_ps(iy2,jy1);
 646             dz21             = _mm256_sub_ps(iz2,jz1);
 647             dx22             = _mm256_sub_ps(ix2,jx2);
 648             dy22             = _mm256_sub_ps(iy2,jy2);
 649             dz22             = _mm256_sub_ps(iz2,jz2);
 650
 651             /* Calculate squared distance and things based on it */
 652             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 653             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 654             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 655             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 656             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 657             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 658             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 659             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 660             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 661
 662             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 663             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 664             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 665             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 666             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 667             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 668             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 669             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 670             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 671
 672             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 673             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 674             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 675             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 676             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 677             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 678             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 679             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 680             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 681
 682             fjx0             = _mm256_setzero_ps();
 683             fjy0             = _mm256_setzero_ps();
 684             fjz0             = _mm256_setzero_ps();
 685             fjx1             = _mm256_setzero_ps();
 686             fjy1             = _mm256_setzero_ps();
 687             fjz1             = _mm256_setzero_ps();
 688             fjx2             = _mm256_setzero_ps();
 689             fjy2             = _mm256_setzero_ps();
 690             fjz2             = _mm256_setzero_ps();
 691
 692             /**************************
 693              * CALCULATE INTERACTIONS *
 694              **************************/
 695
 696             /* REACTION-FIELD ELECTROSTATICS */
 697             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 698             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 699
 700             /* LENNARD-JONES DISPERSION/REPULSION */
 701
 702             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 703             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 704             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 705             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 706             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 707
 708             /* Update potential sum for this i atom from the interaction with this j atom. */
 709             velec            = _mm256_andnot_ps(dummy_mask,velec);
 710             velecsum         = _mm256_add_ps(velecsum,velec);
 711             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 712             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 713
 714             fscal            = _mm256_add_ps(felec,fvdw);
 715
 716             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 717
 718             /* Calculate temporary vectorial force */
 719             tx               = _mm256_mul_ps(fscal,dx00);
 720             ty               = _mm256_mul_ps(fscal,dy00);
 721             tz               = _mm256_mul_ps(fscal,dz00);
 722
 723             /* Update vectorial force */
 724             fix0             = _mm256_add_ps(fix0,tx);
 725             fiy0             = _mm256_add_ps(fiy0,ty);
 726             fiz0             = _mm256_add_ps(fiz0,tz);
 727
 728             fjx0             = _mm256_add_ps(fjx0,tx);
 729             fjy0             = _mm256_add_ps(fjy0,ty);
 730             fjz0             = _mm256_add_ps(fjz0,tz);
 731
 732             /**************************
 733              * CALCULATE INTERACTIONS *
 734              **************************/
 735
 736             /* REACTION-FIELD ELECTROSTATICS */
 737             velec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
 738             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
 739
 740             /* Update potential sum for this i atom from the interaction with this j atom. */
 741             velec            = _mm256_andnot_ps(dummy_mask,velec);
 742             velecsum         = _mm256_add_ps(velecsum,velec);
 743
 744             fscal            = felec;
 745
 746             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 747
 748             /* Calculate temporary vectorial force */
 749             tx               = _mm256_mul_ps(fscal,dx01);
 750             ty               = _mm256_mul_ps(fscal,dy01);
 751             tz               = _mm256_mul_ps(fscal,dz01);
 752
 753             /* Update vectorial force */
 754             fix0             = _mm256_add_ps(fix0,tx);
 755             fiy0             = _mm256_add_ps(fiy0,ty);
 756             fiz0             = _mm256_add_ps(fiz0,tz);
 757
 758             fjx1             = _mm256_add_ps(fjx1,tx);
 759             fjy1             = _mm256_add_ps(fjy1,ty);
 760             fjz1             = _mm256_add_ps(fjz1,tz);
 761
 762             /**************************
 763              * CALCULATE INTERACTIONS *
 764              **************************/
 765
 766             /* REACTION-FIELD ELECTROSTATICS */
 767             velec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
 768             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
 769
 770             /* Update potential sum for this i atom from the interaction with this j atom. */
 771             velec            = _mm256_andnot_ps(dummy_mask,velec);
 772             velecsum         = _mm256_add_ps(velecsum,velec);
 773
 774             fscal            = felec;
 775
 776             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 777
 778             /* Calculate temporary vectorial force */
 779             tx               = _mm256_mul_ps(fscal,dx02);
 780             ty               = _mm256_mul_ps(fscal,dy02);
 781             tz               = _mm256_mul_ps(fscal,dz02);
 782
 783             /* Update vectorial force */
 784             fix0             = _mm256_add_ps(fix0,tx);
 785             fiy0             = _mm256_add_ps(fiy0,ty);
 786             fiz0             = _mm256_add_ps(fiz0,tz);
 787
 788             fjx2             = _mm256_add_ps(fjx2,tx);
 789             fjy2             = _mm256_add_ps(fjy2,ty);
 790             fjz2             = _mm256_add_ps(fjz2,tz);
 791
 792             /**************************
 793              * CALCULATE INTERACTIONS *
 794              **************************/
 795
 796             /* REACTION-FIELD ELECTROSTATICS */
 797             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 798             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 799
 800             /* Update potential sum for this i atom from the interaction with this j atom. */
 801             velec            = _mm256_andnot_ps(dummy_mask,velec);
 802             velecsum         = _mm256_add_ps(velecsum,velec);
 803
 804             fscal            = felec;
 805
 806             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 807
 808             /* Calculate temporary vectorial force */
 809             tx               = _mm256_mul_ps(fscal,dx10);
 810             ty               = _mm256_mul_ps(fscal,dy10);
 811             tz               = _mm256_mul_ps(fscal,dz10);
 812
 813             /* Update vectorial force */
 814             fix1             = _mm256_add_ps(fix1,tx);
 815             fiy1             = _mm256_add_ps(fiy1,ty);
 816             fiz1             = _mm256_add_ps(fiz1,tz);
 817
 818             fjx0             = _mm256_add_ps(fjx0,tx);
 819             fjy0             = _mm256_add_ps(fjy0,ty);
 820             fjz0             = _mm256_add_ps(fjz0,tz);
 821
 822             /**************************
 823              * CALCULATE INTERACTIONS *
 824              **************************/
 825
 826             /* REACTION-FIELD ELECTROSTATICS */
 827             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 828             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 829
 830             /* Update potential sum for this i atom from the interaction with this j atom. */
 831             velec            = _mm256_andnot_ps(dummy_mask,velec);
 832             velecsum         = _mm256_add_ps(velecsum,velec);
 833
 834             fscal            = felec;
 835
 836             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 837
 838             /* Calculate temporary vectorial force */
 839             tx               = _mm256_mul_ps(fscal,dx11);
 840             ty               = _mm256_mul_ps(fscal,dy11);
 841             tz               = _mm256_mul_ps(fscal,dz11);
 842
 843             /* Update vectorial force */
 844             fix1             = _mm256_add_ps(fix1,tx);
 845             fiy1             = _mm256_add_ps(fiy1,ty);
 846             fiz1             = _mm256_add_ps(fiz1,tz);
 847
 848             fjx1             = _mm256_add_ps(fjx1,tx);
 849             fjy1             = _mm256_add_ps(fjy1,ty);
 850             fjz1             = _mm256_add_ps(fjz1,tz);
 851
 852             /**************************
 853              * CALCULATE INTERACTIONS *
 854              **************************/
 855
 856             /* REACTION-FIELD ELECTROSTATICS */
 857             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 858             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 859
 860             /* Update potential sum for this i atom from the interaction with this j atom. */
 861             velec            = _mm256_andnot_ps(dummy_mask,velec);
 862             velecsum         = _mm256_add_ps(velecsum,velec);
 863
 864             fscal            = felec;
 865
 866             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 867
 868             /* Calculate temporary vectorial force */
 869             tx               = _mm256_mul_ps(fscal,dx12);
 870             ty               = _mm256_mul_ps(fscal,dy12);
 871             tz               = _mm256_mul_ps(fscal,dz12);
 872
 873             /* Update vectorial force */
 874             fix1             = _mm256_add_ps(fix1,tx);
 875             fiy1             = _mm256_add_ps(fiy1,ty);
 876             fiz1             = _mm256_add_ps(fiz1,tz);
 877
 878             fjx2             = _mm256_add_ps(fjx2,tx);
 879             fjy2             = _mm256_add_ps(fjy2,ty);
 880             fjz2             = _mm256_add_ps(fjz2,tz);
 881
 882             /**************************
 883              * CALCULATE INTERACTIONS *
 884              **************************/
 885
 886             /* REACTION-FIELD ELECTROSTATICS */
 887             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 888             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 889
 890             /* Update potential sum for this i atom from the interaction with this j atom. */
 891             velec            = _mm256_andnot_ps(dummy_mask,velec);
 892             velecsum         = _mm256_add_ps(velecsum,velec);
 893
 894             fscal            = felec;
 895
 896             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 897
 898             /* Calculate temporary vectorial force */
 899             tx               = _mm256_mul_ps(fscal,dx20);
 900             ty               = _mm256_mul_ps(fscal,dy20);
 901             tz               = _mm256_mul_ps(fscal,dz20);
 902
 903             /* Update vectorial force */
 904             fix2             = _mm256_add_ps(fix2,tx);
 905             fiy2             = _mm256_add_ps(fiy2,ty);
 906             fiz2             = _mm256_add_ps(fiz2,tz);
 907
 908             fjx0             = _mm256_add_ps(fjx0,tx);
 909             fjy0             = _mm256_add_ps(fjy0,ty);
 910             fjz0             = _mm256_add_ps(fjz0,tz);
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             /* REACTION-FIELD ELECTROSTATICS */
 917             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 918             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 919
 920             /* Update potential sum for this i atom from the interaction with this j atom. */
 921             velec            = _mm256_andnot_ps(dummy_mask,velec);
 922             velecsum         = _mm256_add_ps(velecsum,velec);
 923
 924             fscal            = felec;
 925
 926             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 927
 928             /* Calculate temporary vectorial force */
 929             tx               = _mm256_mul_ps(fscal,dx21);
 930             ty               = _mm256_mul_ps(fscal,dy21);
 931             tz               = _mm256_mul_ps(fscal,dz21);
 932
 933             /* Update vectorial force */
 934             fix2             = _mm256_add_ps(fix2,tx);
 935             fiy2             = _mm256_add_ps(fiy2,ty);
 936             fiz2             = _mm256_add_ps(fiz2,tz);
 937
 938             fjx1             = _mm256_add_ps(fjx1,tx);
 939             fjy1             = _mm256_add_ps(fjy1,ty);
 940             fjz1             = _mm256_add_ps(fjz1,tz);
 941
 942             /**************************
 943              * CALCULATE INTERACTIONS *
 944              **************************/
 945
 946             /* REACTION-FIELD ELECTROSTATICS */
 947             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 948             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 949
 950             /* Update potential sum for this i atom from the interaction with this j atom. */
 951             velec            = _mm256_andnot_ps(dummy_mask,velec);
 952             velecsum         = _mm256_add_ps(velecsum,velec);
 953
 954             fscal            = felec;
 955
 956             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 957
 958             /* Calculate temporary vectorial force */
 959             tx               = _mm256_mul_ps(fscal,dx22);
 960             ty               = _mm256_mul_ps(fscal,dy22);
 961             tz               = _mm256_mul_ps(fscal,dz22);
 962
 963             /* Update vectorial force */
 964             fix2             = _mm256_add_ps(fix2,tx);
 965             fiy2             = _mm256_add_ps(fiy2,ty);
 966             fiz2             = _mm256_add_ps(fiz2,tz);
 967
 968             fjx2             = _mm256_add_ps(fjx2,tx);
 969             fjy2             = _mm256_add_ps(fjy2,ty);
 970             fjz2             = _mm256_add_ps(fjz2,tz);
 971
 972             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 973             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 974             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 975             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 976             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 977             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 978             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 979             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 980
 981             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 982                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 983
 984             /* Inner loop uses 300 flops */
 985         }
 986
 987         /* End of innermost loop */
 988
 989         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 990                                                  f+i_coord_offset,fshift+i_shift_offset);
 991
 992         ggid                        = gid[iidx];
 993         /* Update potential energies */
 994         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 995         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 996
 997         /* Increment number of inner iterations */
 998         inneriter                  += j_index_end - j_index_start;
 999
1000         /* Outer loop uses 20 flops */
1001     }
1002
1003     /* Increment number of outer iterations */
1004     outeriter        += nri;
1005
1006     /* Update outer/inner flops */
1007
1008     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*300);
1009 }
1010 /*
1011  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_256_single
1012  * Electrostatics interaction: ReactionField
1013  * VdW interaction:            LennardJones
1014  * Geometry:                   Water3-Water3
1015  * Calculate force/pot:        Force
1016  */
1017 void
1018 nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_256_single
1019                     (t_nblist                    * gmx_restrict       nlist,
1020                      rvec                        * gmx_restrict          xx,
1021                      rvec                        * gmx_restrict          ff,
1022                      t_forcerec                  * gmx_restrict          fr,
1023                      t_mdatoms                   * gmx_restrict     mdatoms,
1024                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1025                      t_nrnb                      * gmx_restrict        nrnb)
1026 {
1027     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1028      * just 0 for non-waters.
1029      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1030      * jnr indices corresponding to data put in the four positions in the SIMD register.
1031      */
1032     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1033     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1034     int              jnrA,jnrB,jnrC,jnrD;
1035     int              jnrE,jnrF,jnrG,jnrH;
1036     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1037     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1038     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1039     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1040     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1041     real             rcutoff_scalar;
1042     real             *shiftvec,*fshift,*x,*f;
1043     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1044     real             scratch[4*DIM];
1045     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1046     real *           vdwioffsetptr0;
1047     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1048     real *           vdwioffsetptr1;
1049     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1050     real *           vdwioffsetptr2;
1051     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1052     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1053     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1054     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1055     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1056     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1057     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1058     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1059     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1060     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1061     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1062     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1063     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1064     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1065     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1066     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1067     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1068     real             *charge;
1069     int              nvdwtype;
1070     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1071     int              *vdwtype;
1072     real             *vdwparam;
1073     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
1074     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
1075     __m256           dummy_mask,cutoff_mask;
1076     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1077     __m256           one     = _mm256_set1_ps(1.0);
1078     __m256           two     = _mm256_set1_ps(2.0);
1079     x                = xx[0];
1080     f                = ff[0];
1081
1082     nri              = nlist->nri;
1083     iinr             = nlist->iinr;
1084     jindex           = nlist->jindex;
1085     jjnr             = nlist->jjnr;
1086     shiftidx         = nlist->shift;
1087     gid              = nlist->gid;
1088     shiftvec         = fr->shift_vec[0];
1089     fshift           = fr->fshift[0];
1090     facel            = _mm256_set1_ps(fr->epsfac);
1091     charge           = mdatoms->chargeA;
1092     krf              = _mm256_set1_ps(fr->ic->k_rf);
1093     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1094     crf              = _mm256_set1_ps(fr->ic->c_rf);
1095     nvdwtype         = fr->ntype;
1096     vdwparam         = fr->nbfp;
1097     vdwtype          = mdatoms->typeA;
1098
1099     /* Setup water-specific parameters */
1100     inr              = nlist->iinr[0];
1101     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1102     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1103     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1104     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1105
1106     jq0              = _mm256_set1_ps(charge[inr+0]);
1107     jq1              = _mm256_set1_ps(charge[inr+1]);
1108     jq2              = _mm256_set1_ps(charge[inr+2]);
1109     vdwjidx0A        = 2*vdwtype[inr+0];
1110     qq00             = _mm256_mul_ps(iq0,jq0);
1111     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1112     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1113     qq01             = _mm256_mul_ps(iq0,jq1);
1114     qq02             = _mm256_mul_ps(iq0,jq2);
1115     qq10             = _mm256_mul_ps(iq1,jq0);
1116     qq11             = _mm256_mul_ps(iq1,jq1);
1117     qq12             = _mm256_mul_ps(iq1,jq2);
1118     qq20             = _mm256_mul_ps(iq2,jq0);
1119     qq21             = _mm256_mul_ps(iq2,jq1);
1120     qq22             = _mm256_mul_ps(iq2,jq2);
1121
1122     /* Avoid stupid compiler warnings */
1123     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1124     j_coord_offsetA = 0;
1125     j_coord_offsetB = 0;
1126     j_coord_offsetC = 0;
1127     j_coord_offsetD = 0;
1128     j_coord_offsetE = 0;
1129     j_coord_offsetF = 0;
1130     j_coord_offsetG = 0;
1131     j_coord_offsetH = 0;
1132
1133     outeriter        = 0;
1134     inneriter        = 0;
1135
1136     for(iidx=0;iidx<4*DIM;iidx++)
1137     {
1138         scratch[iidx] = 0.0;
1139     }
1140
1141     /* Start outer loop over neighborlists */
1142     for(iidx=0; iidx<nri; iidx++)
1143     {
1144         /* Load shift vector for this list */
1145         i_shift_offset   = DIM*shiftidx[iidx];
1146
1147         /* Load limits for loop over neighbors */
1148         j_index_start    = jindex[iidx];
1149         j_index_end      = jindex[iidx+1];
1150
1151         /* Get outer coordinate index */
1152         inr              = iinr[iidx];
1153         i_coord_offset   = DIM*inr;
1154
1155         /* Load i particle coords and add shift vector */
1156         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1157                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1158
1159         fix0             = _mm256_setzero_ps();
1160         fiy0             = _mm256_setzero_ps();
1161         fiz0             = _mm256_setzero_ps();
1162         fix1             = _mm256_setzero_ps();
1163         fiy1             = _mm256_setzero_ps();
1164         fiz1             = _mm256_setzero_ps();
1165         fix2             = _mm256_setzero_ps();
1166         fiy2             = _mm256_setzero_ps();
1167         fiz2             = _mm256_setzero_ps();
1168
1169         /* Start inner kernel loop */
1170         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1171         {
1172
1173             /* Get j neighbor index, and coordinate index */
1174             jnrA             = jjnr[jidx];
1175             jnrB             = jjnr[jidx+1];
1176             jnrC             = jjnr[jidx+2];
1177             jnrD             = jjnr[jidx+3];
1178             jnrE             = jjnr[jidx+4];
1179             jnrF             = jjnr[jidx+5];
1180             jnrG             = jjnr[jidx+6];
1181             jnrH             = jjnr[jidx+7];
1182             j_coord_offsetA  = DIM*jnrA;
1183             j_coord_offsetB  = DIM*jnrB;
1184             j_coord_offsetC  = DIM*jnrC;
1185             j_coord_offsetD  = DIM*jnrD;
1186             j_coord_offsetE  = DIM*jnrE;
1187             j_coord_offsetF  = DIM*jnrF;
1188             j_coord_offsetG  = DIM*jnrG;
1189             j_coord_offsetH  = DIM*jnrH;
1190
1191             /* load j atom coordinates */
1192             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1193                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1194                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1195                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1196                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1197
1198             /* Calculate displacement vector */
1199             dx00             = _mm256_sub_ps(ix0,jx0);
1200             dy00             = _mm256_sub_ps(iy0,jy0);
1201             dz00             = _mm256_sub_ps(iz0,jz0);
1202             dx01             = _mm256_sub_ps(ix0,jx1);
1203             dy01             = _mm256_sub_ps(iy0,jy1);
1204             dz01             = _mm256_sub_ps(iz0,jz1);
1205             dx02             = _mm256_sub_ps(ix0,jx2);
1206             dy02             = _mm256_sub_ps(iy0,jy2);
1207             dz02             = _mm256_sub_ps(iz0,jz2);
1208             dx10             = _mm256_sub_ps(ix1,jx0);
1209             dy10             = _mm256_sub_ps(iy1,jy0);
1210             dz10             = _mm256_sub_ps(iz1,jz0);
1211             dx11             = _mm256_sub_ps(ix1,jx1);
1212             dy11             = _mm256_sub_ps(iy1,jy1);
1213             dz11             = _mm256_sub_ps(iz1,jz1);
1214             dx12             = _mm256_sub_ps(ix1,jx2);
1215             dy12             = _mm256_sub_ps(iy1,jy2);
1216             dz12             = _mm256_sub_ps(iz1,jz2);
1217             dx20             = _mm256_sub_ps(ix2,jx0);
1218             dy20             = _mm256_sub_ps(iy2,jy0);
1219             dz20             = _mm256_sub_ps(iz2,jz0);
1220             dx21             = _mm256_sub_ps(ix2,jx1);
1221             dy21             = _mm256_sub_ps(iy2,jy1);
1222             dz21             = _mm256_sub_ps(iz2,jz1);
1223             dx22             = _mm256_sub_ps(ix2,jx2);
1224             dy22             = _mm256_sub_ps(iy2,jy2);
1225             dz22             = _mm256_sub_ps(iz2,jz2);
1226
1227             /* Calculate squared distance and things based on it */
1228             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1229             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1230             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1231             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1232             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1233             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1234             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1235             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1236             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1237
1238             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1239             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1240             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1241             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1242             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1243             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1244             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1245             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1246             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1247
1248             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1249             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1250             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1251             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1252             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1253             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1254             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1255             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1256             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1257
1258             fjx0             = _mm256_setzero_ps();
1259             fjy0             = _mm256_setzero_ps();
1260             fjz0             = _mm256_setzero_ps();
1261             fjx1             = _mm256_setzero_ps();
1262             fjy1             = _mm256_setzero_ps();
1263             fjz1             = _mm256_setzero_ps();
1264             fjx2             = _mm256_setzero_ps();
1265             fjy2             = _mm256_setzero_ps();
1266             fjz2             = _mm256_setzero_ps();
1267
1268             /**************************
1269              * CALCULATE INTERACTIONS *
1270              **************************/
1271
1272             /* REACTION-FIELD ELECTROSTATICS */
1273             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1274
1275             /* LENNARD-JONES DISPERSION/REPULSION */
1276
1277             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1278             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1279
1280             fscal            = _mm256_add_ps(felec,fvdw);
1281
1282             /* Calculate temporary vectorial force */
1283             tx               = _mm256_mul_ps(fscal,dx00);
1284             ty               = _mm256_mul_ps(fscal,dy00);
1285             tz               = _mm256_mul_ps(fscal,dz00);
1286
1287             /* Update vectorial force */
1288             fix0             = _mm256_add_ps(fix0,tx);
1289             fiy0             = _mm256_add_ps(fiy0,ty);
1290             fiz0             = _mm256_add_ps(fiz0,tz);
1291
1292             fjx0             = _mm256_add_ps(fjx0,tx);
1293             fjy0             = _mm256_add_ps(fjy0,ty);
1294             fjz0             = _mm256_add_ps(fjz0,tz);
1295
1296             /**************************
1297              * CALCULATE INTERACTIONS *
1298              **************************/
1299
1300             /* REACTION-FIELD ELECTROSTATICS */
1301             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1302
1303             fscal            = felec;
1304
1305             /* Calculate temporary vectorial force */
1306             tx               = _mm256_mul_ps(fscal,dx01);
1307             ty               = _mm256_mul_ps(fscal,dy01);
1308             tz               = _mm256_mul_ps(fscal,dz01);
1309
1310             /* Update vectorial force */
1311             fix0             = _mm256_add_ps(fix0,tx);
1312             fiy0             = _mm256_add_ps(fiy0,ty);
1313             fiz0             = _mm256_add_ps(fiz0,tz);
1314
1315             fjx1             = _mm256_add_ps(fjx1,tx);
1316             fjy1             = _mm256_add_ps(fjy1,ty);
1317             fjz1             = _mm256_add_ps(fjz1,tz);
1318
1319             /**************************
1320              * CALCULATE INTERACTIONS *
1321              **************************/
1322
1323             /* REACTION-FIELD ELECTROSTATICS */
1324             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1325
1326             fscal            = felec;
1327
1328             /* Calculate temporary vectorial force */
1329             tx               = _mm256_mul_ps(fscal,dx02);
1330             ty               = _mm256_mul_ps(fscal,dy02);
1331             tz               = _mm256_mul_ps(fscal,dz02);
1332
1333             /* Update vectorial force */
1334             fix0             = _mm256_add_ps(fix0,tx);
1335             fiy0             = _mm256_add_ps(fiy0,ty);
1336             fiz0             = _mm256_add_ps(fiz0,tz);
1337
1338             fjx2             = _mm256_add_ps(fjx2,tx);
1339             fjy2             = _mm256_add_ps(fjy2,ty);
1340             fjz2             = _mm256_add_ps(fjz2,tz);
1341
1342             /**************************
1343              * CALCULATE INTERACTIONS *
1344              **************************/
1345
1346             /* REACTION-FIELD ELECTROSTATICS */
1347             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1348
1349             fscal            = felec;
1350
1351             /* Calculate temporary vectorial force */
1352             tx               = _mm256_mul_ps(fscal,dx10);
1353             ty               = _mm256_mul_ps(fscal,dy10);
1354             tz               = _mm256_mul_ps(fscal,dz10);
1355
1356             /* Update vectorial force */
1357             fix1             = _mm256_add_ps(fix1,tx);
1358             fiy1             = _mm256_add_ps(fiy1,ty);
1359             fiz1             = _mm256_add_ps(fiz1,tz);
1360
1361             fjx0             = _mm256_add_ps(fjx0,tx);
1362             fjy0             = _mm256_add_ps(fjy0,ty);
1363             fjz0             = _mm256_add_ps(fjz0,tz);
1364
1365             /**************************
1366              * CALCULATE INTERACTIONS *
1367              **************************/
1368
1369             /* REACTION-FIELD ELECTROSTATICS */
1370             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1371
1372             fscal            = felec;
1373
1374             /* Calculate temporary vectorial force */
1375             tx               = _mm256_mul_ps(fscal,dx11);
1376             ty               = _mm256_mul_ps(fscal,dy11);
1377             tz               = _mm256_mul_ps(fscal,dz11);
1378
1379             /* Update vectorial force */
1380             fix1             = _mm256_add_ps(fix1,tx);
1381             fiy1             = _mm256_add_ps(fiy1,ty);
1382             fiz1             = _mm256_add_ps(fiz1,tz);
1383
1384             fjx1             = _mm256_add_ps(fjx1,tx);
1385             fjy1             = _mm256_add_ps(fjy1,ty);
1386             fjz1             = _mm256_add_ps(fjz1,tz);
1387
1388             /**************************
1389              * CALCULATE INTERACTIONS *
1390              **************************/
1391
1392             /* REACTION-FIELD ELECTROSTATICS */
1393             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
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             /* REACTION-FIELD ELECTROSTATICS */
1416             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1417
1418             fscal            = felec;
1419
1420             /* Calculate temporary vectorial force */
1421             tx               = _mm256_mul_ps(fscal,dx20);
1422             ty               = _mm256_mul_ps(fscal,dy20);
1423             tz               = _mm256_mul_ps(fscal,dz20);
1424
1425             /* Update vectorial force */
1426             fix2             = _mm256_add_ps(fix2,tx);
1427             fiy2             = _mm256_add_ps(fiy2,ty);
1428             fiz2             = _mm256_add_ps(fiz2,tz);
1429
1430             fjx0             = _mm256_add_ps(fjx0,tx);
1431             fjy0             = _mm256_add_ps(fjy0,ty);
1432             fjz0             = _mm256_add_ps(fjz0,tz);
1433
1434             /**************************
1435              * CALCULATE INTERACTIONS *
1436              **************************/
1437
1438             /* REACTION-FIELD ELECTROSTATICS */
1439             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1440
1441             fscal            = felec;
1442
1443             /* Calculate temporary vectorial force */
1444             tx               = _mm256_mul_ps(fscal,dx21);
1445             ty               = _mm256_mul_ps(fscal,dy21);
1446             tz               = _mm256_mul_ps(fscal,dz21);
1447
1448             /* Update vectorial force */
1449             fix2             = _mm256_add_ps(fix2,tx);
1450             fiy2             = _mm256_add_ps(fiy2,ty);
1451             fiz2             = _mm256_add_ps(fiz2,tz);
1452
1453             fjx1             = _mm256_add_ps(fjx1,tx);
1454             fjy1             = _mm256_add_ps(fjy1,ty);
1455             fjz1             = _mm256_add_ps(fjz1,tz);
1456
1457             /**************************
1458              * CALCULATE INTERACTIONS *
1459              **************************/
1460
1461             /* REACTION-FIELD ELECTROSTATICS */
1462             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1463
1464             fscal            = felec;
1465
1466             /* Calculate temporary vectorial force */
1467             tx               = _mm256_mul_ps(fscal,dx22);
1468             ty               = _mm256_mul_ps(fscal,dy22);
1469             tz               = _mm256_mul_ps(fscal,dz22);
1470
1471             /* Update vectorial force */
1472             fix2             = _mm256_add_ps(fix2,tx);
1473             fiy2             = _mm256_add_ps(fiy2,ty);
1474             fiz2             = _mm256_add_ps(fiz2,tz);
1475
1476             fjx2             = _mm256_add_ps(fjx2,tx);
1477             fjy2             = _mm256_add_ps(fjy2,ty);
1478             fjz2             = _mm256_add_ps(fjz2,tz);
1479
1480             fjptrA             = f+j_coord_offsetA;
1481             fjptrB             = f+j_coord_offsetB;
1482             fjptrC             = f+j_coord_offsetC;
1483             fjptrD             = f+j_coord_offsetD;
1484             fjptrE             = f+j_coord_offsetE;
1485             fjptrF             = f+j_coord_offsetF;
1486             fjptrG             = f+j_coord_offsetG;
1487             fjptrH             = f+j_coord_offsetH;
1488
1489             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1490                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1491
1492             /* Inner loop uses 250 flops */
1493         }
1494
1495         if(jidx<j_index_end)
1496         {
1497
1498             /* Get j neighbor index, and coordinate index */
1499             jnrlistA         = jjnr[jidx];
1500             jnrlistB         = jjnr[jidx+1];
1501             jnrlistC         = jjnr[jidx+2];
1502             jnrlistD         = jjnr[jidx+3];
1503             jnrlistE         = jjnr[jidx+4];
1504             jnrlistF         = jjnr[jidx+5];
1505             jnrlistG         = jjnr[jidx+6];
1506             jnrlistH         = jjnr[jidx+7];
1507             /* Sign of each element will be negative for non-real atoms.
1508              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1509              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1510              */
1511             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1512                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1513
1514             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1515             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1516             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1517             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1518             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1519             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1520             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1521             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1522             j_coord_offsetA  = DIM*jnrA;
1523             j_coord_offsetB  = DIM*jnrB;
1524             j_coord_offsetC  = DIM*jnrC;
1525             j_coord_offsetD  = DIM*jnrD;
1526             j_coord_offsetE  = DIM*jnrE;
1527             j_coord_offsetF  = DIM*jnrF;
1528             j_coord_offsetG  = DIM*jnrG;
1529             j_coord_offsetH  = DIM*jnrH;
1530
1531             /* load j atom coordinates */
1532             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1533                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1534                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1535                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1536                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1537
1538             /* Calculate displacement vector */
1539             dx00             = _mm256_sub_ps(ix0,jx0);
1540             dy00             = _mm256_sub_ps(iy0,jy0);
1541             dz00             = _mm256_sub_ps(iz0,jz0);
1542             dx01             = _mm256_sub_ps(ix0,jx1);
1543             dy01             = _mm256_sub_ps(iy0,jy1);
1544             dz01             = _mm256_sub_ps(iz0,jz1);
1545             dx02             = _mm256_sub_ps(ix0,jx2);
1546             dy02             = _mm256_sub_ps(iy0,jy2);
1547             dz02             = _mm256_sub_ps(iz0,jz2);
1548             dx10             = _mm256_sub_ps(ix1,jx0);
1549             dy10             = _mm256_sub_ps(iy1,jy0);
1550             dz10             = _mm256_sub_ps(iz1,jz0);
1551             dx11             = _mm256_sub_ps(ix1,jx1);
1552             dy11             = _mm256_sub_ps(iy1,jy1);
1553             dz11             = _mm256_sub_ps(iz1,jz1);
1554             dx12             = _mm256_sub_ps(ix1,jx2);
1555             dy12             = _mm256_sub_ps(iy1,jy2);
1556             dz12             = _mm256_sub_ps(iz1,jz2);
1557             dx20             = _mm256_sub_ps(ix2,jx0);
1558             dy20             = _mm256_sub_ps(iy2,jy0);
1559             dz20             = _mm256_sub_ps(iz2,jz0);
1560             dx21             = _mm256_sub_ps(ix2,jx1);
1561             dy21             = _mm256_sub_ps(iy2,jy1);
1562             dz21             = _mm256_sub_ps(iz2,jz1);
1563             dx22             = _mm256_sub_ps(ix2,jx2);
1564             dy22             = _mm256_sub_ps(iy2,jy2);
1565             dz22             = _mm256_sub_ps(iz2,jz2);
1566
1567             /* Calculate squared distance and things based on it */
1568             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1569             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1570             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1571             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1572             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1573             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1574             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1575             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1576             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1577
1578             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1579             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1580             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1581             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1582             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1583             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1584             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1585             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1586             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1587
1588             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1589             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1590             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1591             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1592             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1593             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1594             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1595             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1596             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1597
1598             fjx0             = _mm256_setzero_ps();
1599             fjy0             = _mm256_setzero_ps();
1600             fjz0             = _mm256_setzero_ps();
1601             fjx1             = _mm256_setzero_ps();
1602             fjy1             = _mm256_setzero_ps();
1603             fjz1             = _mm256_setzero_ps();
1604             fjx2             = _mm256_setzero_ps();
1605             fjy2             = _mm256_setzero_ps();
1606             fjz2             = _mm256_setzero_ps();
1607
1608             /**************************
1609              * CALCULATE INTERACTIONS *
1610              **************************/
1611
1612             /* REACTION-FIELD ELECTROSTATICS */
1613             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1614
1615             /* LENNARD-JONES DISPERSION/REPULSION */
1616
1617             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1618             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1619
1620             fscal            = _mm256_add_ps(felec,fvdw);
1621
1622             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1623
1624             /* Calculate temporary vectorial force */
1625             tx               = _mm256_mul_ps(fscal,dx00);
1626             ty               = _mm256_mul_ps(fscal,dy00);
1627             tz               = _mm256_mul_ps(fscal,dz00);
1628
1629             /* Update vectorial force */
1630             fix0             = _mm256_add_ps(fix0,tx);
1631             fiy0             = _mm256_add_ps(fiy0,ty);
1632             fiz0             = _mm256_add_ps(fiz0,tz);
1633
1634             fjx0             = _mm256_add_ps(fjx0,tx);
1635             fjy0             = _mm256_add_ps(fjy0,ty);
1636             fjz0             = _mm256_add_ps(fjz0,tz);
1637
1638             /**************************
1639              * CALCULATE INTERACTIONS *
1640              **************************/
1641
1642             /* REACTION-FIELD ELECTROSTATICS */
1643             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1644
1645             fscal            = felec;
1646
1647             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1648
1649             /* Calculate temporary vectorial force */
1650             tx               = _mm256_mul_ps(fscal,dx01);
1651             ty               = _mm256_mul_ps(fscal,dy01);
1652             tz               = _mm256_mul_ps(fscal,dz01);
1653
1654             /* Update vectorial force */
1655             fix0             = _mm256_add_ps(fix0,tx);
1656             fiy0             = _mm256_add_ps(fiy0,ty);
1657             fiz0             = _mm256_add_ps(fiz0,tz);
1658
1659             fjx1             = _mm256_add_ps(fjx1,tx);
1660             fjy1             = _mm256_add_ps(fjy1,ty);
1661             fjz1             = _mm256_add_ps(fjz1,tz);
1662
1663             /**************************
1664              * CALCULATE INTERACTIONS *
1665              **************************/
1666
1667             /* REACTION-FIELD ELECTROSTATICS */
1668             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1669
1670             fscal            = felec;
1671
1672             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1673
1674             /* Calculate temporary vectorial force */
1675             tx               = _mm256_mul_ps(fscal,dx02);
1676             ty               = _mm256_mul_ps(fscal,dy02);
1677             tz               = _mm256_mul_ps(fscal,dz02);
1678
1679             /* Update vectorial force */
1680             fix0             = _mm256_add_ps(fix0,tx);
1681             fiy0             = _mm256_add_ps(fiy0,ty);
1682             fiz0             = _mm256_add_ps(fiz0,tz);
1683
1684             fjx2             = _mm256_add_ps(fjx2,tx);
1685             fjy2             = _mm256_add_ps(fjy2,ty);
1686             fjz2             = _mm256_add_ps(fjz2,tz);
1687
1688             /**************************
1689              * CALCULATE INTERACTIONS *
1690              **************************/
1691
1692             /* REACTION-FIELD ELECTROSTATICS */
1693             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1694
1695             fscal            = felec;
1696
1697             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1698
1699             /* Calculate temporary vectorial force */
1700             tx               = _mm256_mul_ps(fscal,dx10);
1701             ty               = _mm256_mul_ps(fscal,dy10);
1702             tz               = _mm256_mul_ps(fscal,dz10);
1703
1704             /* Update vectorial force */
1705             fix1             = _mm256_add_ps(fix1,tx);
1706             fiy1             = _mm256_add_ps(fiy1,ty);
1707             fiz1             = _mm256_add_ps(fiz1,tz);
1708
1709             fjx0             = _mm256_add_ps(fjx0,tx);
1710             fjy0             = _mm256_add_ps(fjy0,ty);
1711             fjz0             = _mm256_add_ps(fjz0,tz);
1712
1713             /**************************
1714              * CALCULATE INTERACTIONS *
1715              **************************/
1716
1717             /* REACTION-FIELD ELECTROSTATICS */
1718             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1719
1720             fscal            = felec;
1721
1722             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1723
1724             /* Calculate temporary vectorial force */
1725             tx               = _mm256_mul_ps(fscal,dx11);
1726             ty               = _mm256_mul_ps(fscal,dy11);
1727             tz               = _mm256_mul_ps(fscal,dz11);
1728
1729             /* Update vectorial force */
1730             fix1             = _mm256_add_ps(fix1,tx);
1731             fiy1             = _mm256_add_ps(fiy1,ty);
1732             fiz1             = _mm256_add_ps(fiz1,tz);
1733
1734             fjx1             = _mm256_add_ps(fjx1,tx);
1735             fjy1             = _mm256_add_ps(fjy1,ty);
1736             fjz1             = _mm256_add_ps(fjz1,tz);
1737
1738             /**************************
1739              * CALCULATE INTERACTIONS *
1740              **************************/
1741
1742             /* REACTION-FIELD ELECTROSTATICS */
1743             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1744
1745             fscal            = felec;
1746
1747             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1748
1749             /* Calculate temporary vectorial force */
1750             tx               = _mm256_mul_ps(fscal,dx12);
1751             ty               = _mm256_mul_ps(fscal,dy12);
1752             tz               = _mm256_mul_ps(fscal,dz12);
1753
1754             /* Update vectorial force */
1755             fix1             = _mm256_add_ps(fix1,tx);
1756             fiy1             = _mm256_add_ps(fiy1,ty);
1757             fiz1             = _mm256_add_ps(fiz1,tz);
1758
1759             fjx2             = _mm256_add_ps(fjx2,tx);
1760             fjy2             = _mm256_add_ps(fjy2,ty);
1761             fjz2             = _mm256_add_ps(fjz2,tz);
1762
1763             /**************************
1764              * CALCULATE INTERACTIONS *
1765              **************************/
1766
1767             /* REACTION-FIELD ELECTROSTATICS */
1768             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1769
1770             fscal            = felec;
1771
1772             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1773
1774             /* Calculate temporary vectorial force */
1775             tx               = _mm256_mul_ps(fscal,dx20);
1776             ty               = _mm256_mul_ps(fscal,dy20);
1777             tz               = _mm256_mul_ps(fscal,dz20);
1778
1779             /* Update vectorial force */
1780             fix2             = _mm256_add_ps(fix2,tx);
1781             fiy2             = _mm256_add_ps(fiy2,ty);
1782             fiz2             = _mm256_add_ps(fiz2,tz);
1783
1784             fjx0             = _mm256_add_ps(fjx0,tx);
1785             fjy0             = _mm256_add_ps(fjy0,ty);
1786             fjz0             = _mm256_add_ps(fjz0,tz);
1787
1788             /**************************
1789              * CALCULATE INTERACTIONS *
1790              **************************/
1791
1792             /* REACTION-FIELD ELECTROSTATICS */
1793             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1794
1795             fscal            = felec;
1796
1797             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1798
1799             /* Calculate temporary vectorial force */
1800             tx               = _mm256_mul_ps(fscal,dx21);
1801             ty               = _mm256_mul_ps(fscal,dy21);
1802             tz               = _mm256_mul_ps(fscal,dz21);
1803
1804             /* Update vectorial force */
1805             fix2             = _mm256_add_ps(fix2,tx);
1806             fiy2             = _mm256_add_ps(fiy2,ty);
1807             fiz2             = _mm256_add_ps(fiz2,tz);
1808
1809             fjx1             = _mm256_add_ps(fjx1,tx);
1810             fjy1             = _mm256_add_ps(fjy1,ty);
1811             fjz1             = _mm256_add_ps(fjz1,tz);
1812
1813             /**************************
1814              * CALCULATE INTERACTIONS *
1815              **************************/
1816
1817             /* REACTION-FIELD ELECTROSTATICS */
1818             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1819
1820             fscal            = felec;
1821
1822             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1823
1824             /* Calculate temporary vectorial force */
1825             tx               = _mm256_mul_ps(fscal,dx22);
1826             ty               = _mm256_mul_ps(fscal,dy22);
1827             tz               = _mm256_mul_ps(fscal,dz22);
1828
1829             /* Update vectorial force */
1830             fix2             = _mm256_add_ps(fix2,tx);
1831             fiy2             = _mm256_add_ps(fiy2,ty);
1832             fiz2             = _mm256_add_ps(fiz2,tz);
1833
1834             fjx2             = _mm256_add_ps(fjx2,tx);
1835             fjy2             = _mm256_add_ps(fjy2,ty);
1836             fjz2             = _mm256_add_ps(fjz2,tz);
1837
1838             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1839             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1840             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1841             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1842             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1843             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1844             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1845             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1846
1847             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1848                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1849
1850             /* Inner loop uses 250 flops */
1851         }
1852
1853         /* End of innermost loop */
1854
1855         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1856                                                  f+i_coord_offset,fshift+i_shift_offset);
1857
1858         /* Increment number of inner iterations */
1859         inneriter                  += j_index_end - j_index_start;
1860
1861         /* Outer loop uses 18 flops */
1862     }
1863
1864     /* Increment number of outer iterations */
1865     outeriter        += nri;
1866
1867     /* Update outer/inner flops */
1868
1869     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);
1870 }