src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwLJ_GeomW3W3_avx_256_double.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_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_double.h"
  50 #include "kernelutil_x86_avx_256_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_avx_256_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_avx_256_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  79     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  84     real             scratch[4*DIM];
  85     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     real *           vdwioffsetptr1;
  89     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  90     real *           vdwioffsetptr2;
  91     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  92     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  93     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  94     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  95     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  96     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  97     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  98     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  99     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 100     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 101     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 102     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 103     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 104     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 105     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 106     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 107     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 108     real             *charge;
 109     int              nvdwtype;
 110     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 111     int              *vdwtype;
 112     real             *vdwparam;
 113     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 114     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 115     __m256d          dummy_mask,cutoff_mask;
 116     __m128           tmpmask0,tmpmask1;
 117     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 118     __m256d          one     = _mm256_set1_pd(1.0);
 119     __m256d          two     = _mm256_set1_pd(2.0);
 120     x                = xx[0];
 121     f                = ff[0];
 122
 123     nri              = nlist->nri;
 124     iinr             = nlist->iinr;
 125     jindex           = nlist->jindex;
 126     jjnr             = nlist->jjnr;
 127     shiftidx         = nlist->shift;
 128     gid              = nlist->gid;
 129     shiftvec         = fr->shift_vec[0];
 130     fshift           = fr->fshift[0];
 131     facel            = _mm256_set1_pd(fr->epsfac);
 132     charge           = mdatoms->chargeA;
 133     krf              = _mm256_set1_pd(fr->ic->k_rf);
 134     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 135     crf              = _mm256_set1_pd(fr->ic->c_rf);
 136     nvdwtype         = fr->ntype;
 137     vdwparam         = fr->nbfp;
 138     vdwtype          = mdatoms->typeA;
 139
 140     /* Setup water-specific parameters */
 141     inr              = nlist->iinr[0];
 142     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 143     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 144     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 145     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 146
 147     jq0              = _mm256_set1_pd(charge[inr+0]);
 148     jq1              = _mm256_set1_pd(charge[inr+1]);
 149     jq2              = _mm256_set1_pd(charge[inr+2]);
 150     vdwjidx0A        = 2*vdwtype[inr+0];
 151     qq00             = _mm256_mul_pd(iq0,jq0);
 152     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
 153     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
 154     qq01             = _mm256_mul_pd(iq0,jq1);
 155     qq02             = _mm256_mul_pd(iq0,jq2);
 156     qq10             = _mm256_mul_pd(iq1,jq0);
 157     qq11             = _mm256_mul_pd(iq1,jq1);
 158     qq12             = _mm256_mul_pd(iq1,jq2);
 159     qq20             = _mm256_mul_pd(iq2,jq0);
 160     qq21             = _mm256_mul_pd(iq2,jq1);
 161     qq22             = _mm256_mul_pd(iq2,jq2);
 162
 163     /* Avoid stupid compiler warnings */
 164     jnrA = jnrB = jnrC = jnrD = 0;
 165     j_coord_offsetA = 0;
 166     j_coord_offsetB = 0;
 167     j_coord_offsetC = 0;
 168     j_coord_offsetD = 0;
 169
 170     outeriter        = 0;
 171     inneriter        = 0;
 172
 173     for(iidx=0;iidx<4*DIM;iidx++)
 174     {
 175         scratch[iidx] = 0.0;
 176     }
 177
 178     /* Start outer loop over neighborlists */
 179     for(iidx=0; iidx<nri; iidx++)
 180     {
 181         /* Load shift vector for this list */
 182         i_shift_offset   = DIM*shiftidx[iidx];
 183
 184         /* Load limits for loop over neighbors */
 185         j_index_start    = jindex[iidx];
 186         j_index_end      = jindex[iidx+1];
 187
 188         /* Get outer coordinate index */
 189         inr              = iinr[iidx];
 190         i_coord_offset   = DIM*inr;
 191
 192         /* Load i particle coords and add shift vector */
 193         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 194                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 195
 196         fix0             = _mm256_setzero_pd();
 197         fiy0             = _mm256_setzero_pd();
 198         fiz0             = _mm256_setzero_pd();
 199         fix1             = _mm256_setzero_pd();
 200         fiy1             = _mm256_setzero_pd();
 201         fiz1             = _mm256_setzero_pd();
 202         fix2             = _mm256_setzero_pd();
 203         fiy2             = _mm256_setzero_pd();
 204         fiz2             = _mm256_setzero_pd();
 205
 206         /* Reset potential sums */
 207         velecsum         = _mm256_setzero_pd();
 208         vvdwsum          = _mm256_setzero_pd();
 209
 210         /* Start inner kernel loop */
 211         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 212         {
 213
 214             /* Get j neighbor index, and coordinate index */
 215             jnrA             = jjnr[jidx];
 216             jnrB             = jjnr[jidx+1];
 217             jnrC             = jjnr[jidx+2];
 218             jnrD             = jjnr[jidx+3];
 219             j_coord_offsetA  = DIM*jnrA;
 220             j_coord_offsetB  = DIM*jnrB;
 221             j_coord_offsetC  = DIM*jnrC;
 222             j_coord_offsetD  = DIM*jnrD;
 223
 224             /* load j atom coordinates */
 225             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 226                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 227                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 228
 229             /* Calculate displacement vector */
 230             dx00             = _mm256_sub_pd(ix0,jx0);
 231             dy00             = _mm256_sub_pd(iy0,jy0);
 232             dz00             = _mm256_sub_pd(iz0,jz0);
 233             dx01             = _mm256_sub_pd(ix0,jx1);
 234             dy01             = _mm256_sub_pd(iy0,jy1);
 235             dz01             = _mm256_sub_pd(iz0,jz1);
 236             dx02             = _mm256_sub_pd(ix0,jx2);
 237             dy02             = _mm256_sub_pd(iy0,jy2);
 238             dz02             = _mm256_sub_pd(iz0,jz2);
 239             dx10             = _mm256_sub_pd(ix1,jx0);
 240             dy10             = _mm256_sub_pd(iy1,jy0);
 241             dz10             = _mm256_sub_pd(iz1,jz0);
 242             dx11             = _mm256_sub_pd(ix1,jx1);
 243             dy11             = _mm256_sub_pd(iy1,jy1);
 244             dz11             = _mm256_sub_pd(iz1,jz1);
 245             dx12             = _mm256_sub_pd(ix1,jx2);
 246             dy12             = _mm256_sub_pd(iy1,jy2);
 247             dz12             = _mm256_sub_pd(iz1,jz2);
 248             dx20             = _mm256_sub_pd(ix2,jx0);
 249             dy20             = _mm256_sub_pd(iy2,jy0);
 250             dz20             = _mm256_sub_pd(iz2,jz0);
 251             dx21             = _mm256_sub_pd(ix2,jx1);
 252             dy21             = _mm256_sub_pd(iy2,jy1);
 253             dz21             = _mm256_sub_pd(iz2,jz1);
 254             dx22             = _mm256_sub_pd(ix2,jx2);
 255             dy22             = _mm256_sub_pd(iy2,jy2);
 256             dz22             = _mm256_sub_pd(iz2,jz2);
 257
 258             /* Calculate squared distance and things based on it */
 259             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 260             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 261             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 262             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 263             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 264             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 265             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 266             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 267             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 268
 269             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 270             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
 271             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
 272             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 273             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 274             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 275             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 276             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 277             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 278
 279             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 280             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
 281             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
 282             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 283             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 284             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 285             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 286             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 287             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 288
 289             fjx0             = _mm256_setzero_pd();
 290             fjy0             = _mm256_setzero_pd();
 291             fjz0             = _mm256_setzero_pd();
 292             fjx1             = _mm256_setzero_pd();
 293             fjy1             = _mm256_setzero_pd();
 294             fjz1             = _mm256_setzero_pd();
 295             fjx2             = _mm256_setzero_pd();
 296             fjy2             = _mm256_setzero_pd();
 297             fjz2             = _mm256_setzero_pd();
 298
 299             /**************************
 300              * CALCULATE INTERACTIONS *
 301              **************************/
 302
 303             /* REACTION-FIELD ELECTROSTATICS */
 304             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 305             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 306
 307             /* LENNARD-JONES DISPERSION/REPULSION */
 308
 309             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 310             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 311             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 312             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 313             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 314
 315             /* Update potential sum for this i atom from the interaction with this j atom. */
 316             velecsum         = _mm256_add_pd(velecsum,velec);
 317             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 318
 319             fscal            = _mm256_add_pd(felec,fvdw);
 320
 321             /* Calculate temporary vectorial force */
 322             tx               = _mm256_mul_pd(fscal,dx00);
 323             ty               = _mm256_mul_pd(fscal,dy00);
 324             tz               = _mm256_mul_pd(fscal,dz00);
 325
 326             /* Update vectorial force */
 327             fix0             = _mm256_add_pd(fix0,tx);
 328             fiy0             = _mm256_add_pd(fiy0,ty);
 329             fiz0             = _mm256_add_pd(fiz0,tz);
 330
 331             fjx0             = _mm256_add_pd(fjx0,tx);
 332             fjy0             = _mm256_add_pd(fjy0,ty);
 333             fjz0             = _mm256_add_pd(fjz0,tz);
 334
 335             /**************************
 336              * CALCULATE INTERACTIONS *
 337              **************************/
 338
 339             /* REACTION-FIELD ELECTROSTATICS */
 340             velec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
 341             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
 342
 343             /* Update potential sum for this i atom from the interaction with this j atom. */
 344             velecsum         = _mm256_add_pd(velecsum,velec);
 345
 346             fscal            = felec;
 347
 348             /* Calculate temporary vectorial force */
 349             tx               = _mm256_mul_pd(fscal,dx01);
 350             ty               = _mm256_mul_pd(fscal,dy01);
 351             tz               = _mm256_mul_pd(fscal,dz01);
 352
 353             /* Update vectorial force */
 354             fix0             = _mm256_add_pd(fix0,tx);
 355             fiy0             = _mm256_add_pd(fiy0,ty);
 356             fiz0             = _mm256_add_pd(fiz0,tz);
 357
 358             fjx1             = _mm256_add_pd(fjx1,tx);
 359             fjy1             = _mm256_add_pd(fjy1,ty);
 360             fjz1             = _mm256_add_pd(fjz1,tz);
 361
 362             /**************************
 363              * CALCULATE INTERACTIONS *
 364              **************************/
 365
 366             /* REACTION-FIELD ELECTROSTATICS */
 367             velec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
 368             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
 369
 370             /* Update potential sum for this i atom from the interaction with this j atom. */
 371             velecsum         = _mm256_add_pd(velecsum,velec);
 372
 373             fscal            = felec;
 374
 375             /* Calculate temporary vectorial force */
 376             tx               = _mm256_mul_pd(fscal,dx02);
 377             ty               = _mm256_mul_pd(fscal,dy02);
 378             tz               = _mm256_mul_pd(fscal,dz02);
 379
 380             /* Update vectorial force */
 381             fix0             = _mm256_add_pd(fix0,tx);
 382             fiy0             = _mm256_add_pd(fiy0,ty);
 383             fiz0             = _mm256_add_pd(fiz0,tz);
 384
 385             fjx2             = _mm256_add_pd(fjx2,tx);
 386             fjy2             = _mm256_add_pd(fjy2,ty);
 387             fjz2             = _mm256_add_pd(fjz2,tz);
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             /* REACTION-FIELD ELECTROSTATICS */
 394             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 395             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 396
 397             /* Update potential sum for this i atom from the interaction with this j atom. */
 398             velecsum         = _mm256_add_pd(velecsum,velec);
 399
 400             fscal            = felec;
 401
 402             /* Calculate temporary vectorial force */
 403             tx               = _mm256_mul_pd(fscal,dx10);
 404             ty               = _mm256_mul_pd(fscal,dy10);
 405             tz               = _mm256_mul_pd(fscal,dz10);
 406
 407             /* Update vectorial force */
 408             fix1             = _mm256_add_pd(fix1,tx);
 409             fiy1             = _mm256_add_pd(fiy1,ty);
 410             fiz1             = _mm256_add_pd(fiz1,tz);
 411
 412             fjx0             = _mm256_add_pd(fjx0,tx);
 413             fjy0             = _mm256_add_pd(fjy0,ty);
 414             fjz0             = _mm256_add_pd(fjz0,tz);
 415
 416             /**************************
 417              * CALCULATE INTERACTIONS *
 418              **************************/
 419
 420             /* REACTION-FIELD ELECTROSTATICS */
 421             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 422             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 423
 424             /* Update potential sum for this i atom from the interaction with this j atom. */
 425             velecsum         = _mm256_add_pd(velecsum,velec);
 426
 427             fscal            = felec;
 428
 429             /* Calculate temporary vectorial force */
 430             tx               = _mm256_mul_pd(fscal,dx11);
 431             ty               = _mm256_mul_pd(fscal,dy11);
 432             tz               = _mm256_mul_pd(fscal,dz11);
 433
 434             /* Update vectorial force */
 435             fix1             = _mm256_add_pd(fix1,tx);
 436             fiy1             = _mm256_add_pd(fiy1,ty);
 437             fiz1             = _mm256_add_pd(fiz1,tz);
 438
 439             fjx1             = _mm256_add_pd(fjx1,tx);
 440             fjy1             = _mm256_add_pd(fjy1,ty);
 441             fjz1             = _mm256_add_pd(fjz1,tz);
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             /* REACTION-FIELD ELECTROSTATICS */
 448             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 449             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 450
 451             /* Update potential sum for this i atom from the interaction with this j atom. */
 452             velecsum         = _mm256_add_pd(velecsum,velec);
 453
 454             fscal            = felec;
 455
 456             /* Calculate temporary vectorial force */
 457             tx               = _mm256_mul_pd(fscal,dx12);
 458             ty               = _mm256_mul_pd(fscal,dy12);
 459             tz               = _mm256_mul_pd(fscal,dz12);
 460
 461             /* Update vectorial force */
 462             fix1             = _mm256_add_pd(fix1,tx);
 463             fiy1             = _mm256_add_pd(fiy1,ty);
 464             fiz1             = _mm256_add_pd(fiz1,tz);
 465
 466             fjx2             = _mm256_add_pd(fjx2,tx);
 467             fjy2             = _mm256_add_pd(fjy2,ty);
 468             fjz2             = _mm256_add_pd(fjz2,tz);
 469
 470             /**************************
 471              * CALCULATE INTERACTIONS *
 472              **************************/
 473
 474             /* REACTION-FIELD ELECTROSTATICS */
 475             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 476             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 477
 478             /* Update potential sum for this i atom from the interaction with this j atom. */
 479             velecsum         = _mm256_add_pd(velecsum,velec);
 480
 481             fscal            = felec;
 482
 483             /* Calculate temporary vectorial force */
 484             tx               = _mm256_mul_pd(fscal,dx20);
 485             ty               = _mm256_mul_pd(fscal,dy20);
 486             tz               = _mm256_mul_pd(fscal,dz20);
 487
 488             /* Update vectorial force */
 489             fix2             = _mm256_add_pd(fix2,tx);
 490             fiy2             = _mm256_add_pd(fiy2,ty);
 491             fiz2             = _mm256_add_pd(fiz2,tz);
 492
 493             fjx0             = _mm256_add_pd(fjx0,tx);
 494             fjy0             = _mm256_add_pd(fjy0,ty);
 495             fjz0             = _mm256_add_pd(fjz0,tz);
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             /* REACTION-FIELD ELECTROSTATICS */
 502             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 503             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 504
 505             /* Update potential sum for this i atom from the interaction with this j atom. */
 506             velecsum         = _mm256_add_pd(velecsum,velec);
 507
 508             fscal            = felec;
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = _mm256_mul_pd(fscal,dx21);
 512             ty               = _mm256_mul_pd(fscal,dy21);
 513             tz               = _mm256_mul_pd(fscal,dz21);
 514
 515             /* Update vectorial force */
 516             fix2             = _mm256_add_pd(fix2,tx);
 517             fiy2             = _mm256_add_pd(fiy2,ty);
 518             fiz2             = _mm256_add_pd(fiz2,tz);
 519
 520             fjx1             = _mm256_add_pd(fjx1,tx);
 521             fjy1             = _mm256_add_pd(fjy1,ty);
 522             fjz1             = _mm256_add_pd(fjz1,tz);
 523
 524             /**************************
 525              * CALCULATE INTERACTIONS *
 526              **************************/
 527
 528             /* REACTION-FIELD ELECTROSTATICS */
 529             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
 530             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
 531
 532             /* Update potential sum for this i atom from the interaction with this j atom. */
 533             velecsum         = _mm256_add_pd(velecsum,velec);
 534
 535             fscal            = felec;
 536
 537             /* Calculate temporary vectorial force */
 538             tx               = _mm256_mul_pd(fscal,dx22);
 539             ty               = _mm256_mul_pd(fscal,dy22);
 540             tz               = _mm256_mul_pd(fscal,dz22);
 541
 542             /* Update vectorial force */
 543             fix2             = _mm256_add_pd(fix2,tx);
 544             fiy2             = _mm256_add_pd(fiy2,ty);
 545             fiz2             = _mm256_add_pd(fiz2,tz);
 546
 547             fjx2             = _mm256_add_pd(fjx2,tx);
 548             fjy2             = _mm256_add_pd(fjy2,ty);
 549             fjz2             = _mm256_add_pd(fjz2,tz);
 550
 551             fjptrA             = f+j_coord_offsetA;
 552             fjptrB             = f+j_coord_offsetB;
 553             fjptrC             = f+j_coord_offsetC;
 554             fjptrD             = f+j_coord_offsetD;
 555
 556             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 557                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 558
 559             /* Inner loop uses 300 flops */
 560         }
 561
 562         if(jidx<j_index_end)
 563         {
 564
 565             /* Get j neighbor index, and coordinate index */
 566             jnrlistA         = jjnr[jidx];
 567             jnrlistB         = jjnr[jidx+1];
 568             jnrlistC         = jjnr[jidx+2];
 569             jnrlistD         = jjnr[jidx+3];
 570             /* Sign of each element will be negative for non-real atoms.
 571              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 572              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 573              */
 574             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 575
 576             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 577             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 578             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 579
 580             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 581             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 582             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 583             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 584             j_coord_offsetA  = DIM*jnrA;
 585             j_coord_offsetB  = DIM*jnrB;
 586             j_coord_offsetC  = DIM*jnrC;
 587             j_coord_offsetD  = DIM*jnrD;
 588
 589             /* load j atom coordinates */
 590             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 591                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 592                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 593
 594             /* Calculate displacement vector */
 595             dx00             = _mm256_sub_pd(ix0,jx0);
 596             dy00             = _mm256_sub_pd(iy0,jy0);
 597             dz00             = _mm256_sub_pd(iz0,jz0);
 598             dx01             = _mm256_sub_pd(ix0,jx1);
 599             dy01             = _mm256_sub_pd(iy0,jy1);
 600             dz01             = _mm256_sub_pd(iz0,jz1);
 601             dx02             = _mm256_sub_pd(ix0,jx2);
 602             dy02             = _mm256_sub_pd(iy0,jy2);
 603             dz02             = _mm256_sub_pd(iz0,jz2);
 604             dx10             = _mm256_sub_pd(ix1,jx0);
 605             dy10             = _mm256_sub_pd(iy1,jy0);
 606             dz10             = _mm256_sub_pd(iz1,jz0);
 607             dx11             = _mm256_sub_pd(ix1,jx1);
 608             dy11             = _mm256_sub_pd(iy1,jy1);
 609             dz11             = _mm256_sub_pd(iz1,jz1);
 610             dx12             = _mm256_sub_pd(ix1,jx2);
 611             dy12             = _mm256_sub_pd(iy1,jy2);
 612             dz12             = _mm256_sub_pd(iz1,jz2);
 613             dx20             = _mm256_sub_pd(ix2,jx0);
 614             dy20             = _mm256_sub_pd(iy2,jy0);
 615             dz20             = _mm256_sub_pd(iz2,jz0);
 616             dx21             = _mm256_sub_pd(ix2,jx1);
 617             dy21             = _mm256_sub_pd(iy2,jy1);
 618             dz21             = _mm256_sub_pd(iz2,jz1);
 619             dx22             = _mm256_sub_pd(ix2,jx2);
 620             dy22             = _mm256_sub_pd(iy2,jy2);
 621             dz22             = _mm256_sub_pd(iz2,jz2);
 622
 623             /* Calculate squared distance and things based on it */
 624             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 625             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 626             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 627             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 628             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 629             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 630             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 631             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 632             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 633
 634             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 635             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
 636             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
 637             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 638             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 639             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 640             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 641             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 642             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 643
 644             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 645             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
 646             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
 647             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 648             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 649             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 650             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 651             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 652             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 653
 654             fjx0             = _mm256_setzero_pd();
 655             fjy0             = _mm256_setzero_pd();
 656             fjz0             = _mm256_setzero_pd();
 657             fjx1             = _mm256_setzero_pd();
 658             fjy1             = _mm256_setzero_pd();
 659             fjz1             = _mm256_setzero_pd();
 660             fjx2             = _mm256_setzero_pd();
 661             fjy2             = _mm256_setzero_pd();
 662             fjz2             = _mm256_setzero_pd();
 663
 664             /**************************
 665              * CALCULATE INTERACTIONS *
 666              **************************/
 667
 668             /* REACTION-FIELD ELECTROSTATICS */
 669             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 670             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 671
 672             /* LENNARD-JONES DISPERSION/REPULSION */
 673
 674             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 675             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 676             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 677             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 678             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 679
 680             /* Update potential sum for this i atom from the interaction with this j atom. */
 681             velec            = _mm256_andnot_pd(dummy_mask,velec);
 682             velecsum         = _mm256_add_pd(velecsum,velec);
 683             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 684             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 685
 686             fscal            = _mm256_add_pd(felec,fvdw);
 687
 688             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 689
 690             /* Calculate temporary vectorial force */
 691             tx               = _mm256_mul_pd(fscal,dx00);
 692             ty               = _mm256_mul_pd(fscal,dy00);
 693             tz               = _mm256_mul_pd(fscal,dz00);
 694
 695             /* Update vectorial force */
 696             fix0             = _mm256_add_pd(fix0,tx);
 697             fiy0             = _mm256_add_pd(fiy0,ty);
 698             fiz0             = _mm256_add_pd(fiz0,tz);
 699
 700             fjx0             = _mm256_add_pd(fjx0,tx);
 701             fjy0             = _mm256_add_pd(fjy0,ty);
 702             fjz0             = _mm256_add_pd(fjz0,tz);
 703
 704             /**************************
 705              * CALCULATE INTERACTIONS *
 706              **************************/
 707
 708             /* REACTION-FIELD ELECTROSTATICS */
 709             velec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
 710             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
 711
 712             /* Update potential sum for this i atom from the interaction with this j atom. */
 713             velec            = _mm256_andnot_pd(dummy_mask,velec);
 714             velecsum         = _mm256_add_pd(velecsum,velec);
 715
 716             fscal            = felec;
 717
 718             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 719
 720             /* Calculate temporary vectorial force */
 721             tx               = _mm256_mul_pd(fscal,dx01);
 722             ty               = _mm256_mul_pd(fscal,dy01);
 723             tz               = _mm256_mul_pd(fscal,dz01);
 724
 725             /* Update vectorial force */
 726             fix0             = _mm256_add_pd(fix0,tx);
 727             fiy0             = _mm256_add_pd(fiy0,ty);
 728             fiz0             = _mm256_add_pd(fiz0,tz);
 729
 730             fjx1             = _mm256_add_pd(fjx1,tx);
 731             fjy1             = _mm256_add_pd(fjy1,ty);
 732             fjz1             = _mm256_add_pd(fjz1,tz);
 733
 734             /**************************
 735              * CALCULATE INTERACTIONS *
 736              **************************/
 737
 738             /* REACTION-FIELD ELECTROSTATICS */
 739             velec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
 740             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
 741
 742             /* Update potential sum for this i atom from the interaction with this j atom. */
 743             velec            = _mm256_andnot_pd(dummy_mask,velec);
 744             velecsum         = _mm256_add_pd(velecsum,velec);
 745
 746             fscal            = felec;
 747
 748             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 749
 750             /* Calculate temporary vectorial force */
 751             tx               = _mm256_mul_pd(fscal,dx02);
 752             ty               = _mm256_mul_pd(fscal,dy02);
 753             tz               = _mm256_mul_pd(fscal,dz02);
 754
 755             /* Update vectorial force */
 756             fix0             = _mm256_add_pd(fix0,tx);
 757             fiy0             = _mm256_add_pd(fiy0,ty);
 758             fiz0             = _mm256_add_pd(fiz0,tz);
 759
 760             fjx2             = _mm256_add_pd(fjx2,tx);
 761             fjy2             = _mm256_add_pd(fjy2,ty);
 762             fjz2             = _mm256_add_pd(fjz2,tz);
 763
 764             /**************************
 765              * CALCULATE INTERACTIONS *
 766              **************************/
 767
 768             /* REACTION-FIELD ELECTROSTATICS */
 769             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 770             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 771
 772             /* Update potential sum for this i atom from the interaction with this j atom. */
 773             velec            = _mm256_andnot_pd(dummy_mask,velec);
 774             velecsum         = _mm256_add_pd(velecsum,velec);
 775
 776             fscal            = felec;
 777
 778             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 779
 780             /* Calculate temporary vectorial force */
 781             tx               = _mm256_mul_pd(fscal,dx10);
 782             ty               = _mm256_mul_pd(fscal,dy10);
 783             tz               = _mm256_mul_pd(fscal,dz10);
 784
 785             /* Update vectorial force */
 786             fix1             = _mm256_add_pd(fix1,tx);
 787             fiy1             = _mm256_add_pd(fiy1,ty);
 788             fiz1             = _mm256_add_pd(fiz1,tz);
 789
 790             fjx0             = _mm256_add_pd(fjx0,tx);
 791             fjy0             = _mm256_add_pd(fjy0,ty);
 792             fjz0             = _mm256_add_pd(fjz0,tz);
 793
 794             /**************************
 795              * CALCULATE INTERACTIONS *
 796              **************************/
 797
 798             /* REACTION-FIELD ELECTROSTATICS */
 799             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 800             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 801
 802             /* Update potential sum for this i atom from the interaction with this j atom. */
 803             velec            = _mm256_andnot_pd(dummy_mask,velec);
 804             velecsum         = _mm256_add_pd(velecsum,velec);
 805
 806             fscal            = felec;
 807
 808             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 809
 810             /* Calculate temporary vectorial force */
 811             tx               = _mm256_mul_pd(fscal,dx11);
 812             ty               = _mm256_mul_pd(fscal,dy11);
 813             tz               = _mm256_mul_pd(fscal,dz11);
 814
 815             /* Update vectorial force */
 816             fix1             = _mm256_add_pd(fix1,tx);
 817             fiy1             = _mm256_add_pd(fiy1,ty);
 818             fiz1             = _mm256_add_pd(fiz1,tz);
 819
 820             fjx1             = _mm256_add_pd(fjx1,tx);
 821             fjy1             = _mm256_add_pd(fjy1,ty);
 822             fjz1             = _mm256_add_pd(fjz1,tz);
 823
 824             /**************************
 825              * CALCULATE INTERACTIONS *
 826              **************************/
 827
 828             /* REACTION-FIELD ELECTROSTATICS */
 829             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 830             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 831
 832             /* Update potential sum for this i atom from the interaction with this j atom. */
 833             velec            = _mm256_andnot_pd(dummy_mask,velec);
 834             velecsum         = _mm256_add_pd(velecsum,velec);
 835
 836             fscal            = felec;
 837
 838             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 839
 840             /* Calculate temporary vectorial force */
 841             tx               = _mm256_mul_pd(fscal,dx12);
 842             ty               = _mm256_mul_pd(fscal,dy12);
 843             tz               = _mm256_mul_pd(fscal,dz12);
 844
 845             /* Update vectorial force */
 846             fix1             = _mm256_add_pd(fix1,tx);
 847             fiy1             = _mm256_add_pd(fiy1,ty);
 848             fiz1             = _mm256_add_pd(fiz1,tz);
 849
 850             fjx2             = _mm256_add_pd(fjx2,tx);
 851             fjy2             = _mm256_add_pd(fjy2,ty);
 852             fjz2             = _mm256_add_pd(fjz2,tz);
 853
 854             /**************************
 855              * CALCULATE INTERACTIONS *
 856              **************************/
 857
 858             /* REACTION-FIELD ELECTROSTATICS */
 859             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 860             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 861
 862             /* Update potential sum for this i atom from the interaction with this j atom. */
 863             velec            = _mm256_andnot_pd(dummy_mask,velec);
 864             velecsum         = _mm256_add_pd(velecsum,velec);
 865
 866             fscal            = felec;
 867
 868             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 869
 870             /* Calculate temporary vectorial force */
 871             tx               = _mm256_mul_pd(fscal,dx20);
 872             ty               = _mm256_mul_pd(fscal,dy20);
 873             tz               = _mm256_mul_pd(fscal,dz20);
 874
 875             /* Update vectorial force */
 876             fix2             = _mm256_add_pd(fix2,tx);
 877             fiy2             = _mm256_add_pd(fiy2,ty);
 878             fiz2             = _mm256_add_pd(fiz2,tz);
 879
 880             fjx0             = _mm256_add_pd(fjx0,tx);
 881             fjy0             = _mm256_add_pd(fjy0,ty);
 882             fjz0             = _mm256_add_pd(fjz0,tz);
 883
 884             /**************************
 885              * CALCULATE INTERACTIONS *
 886              **************************/
 887
 888             /* REACTION-FIELD ELECTROSTATICS */
 889             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 890             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 891
 892             /* Update potential sum for this i atom from the interaction with this j atom. */
 893             velec            = _mm256_andnot_pd(dummy_mask,velec);
 894             velecsum         = _mm256_add_pd(velecsum,velec);
 895
 896             fscal            = felec;
 897
 898             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 899
 900             /* Calculate temporary vectorial force */
 901             tx               = _mm256_mul_pd(fscal,dx21);
 902             ty               = _mm256_mul_pd(fscal,dy21);
 903             tz               = _mm256_mul_pd(fscal,dz21);
 904
 905             /* Update vectorial force */
 906             fix2             = _mm256_add_pd(fix2,tx);
 907             fiy2             = _mm256_add_pd(fiy2,ty);
 908             fiz2             = _mm256_add_pd(fiz2,tz);
 909
 910             fjx1             = _mm256_add_pd(fjx1,tx);
 911             fjy1             = _mm256_add_pd(fjy1,ty);
 912             fjz1             = _mm256_add_pd(fjz1,tz);
 913
 914             /**************************
 915              * CALCULATE INTERACTIONS *
 916              **************************/
 917
 918             /* REACTION-FIELD ELECTROSTATICS */
 919             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
 920             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
 921
 922             /* Update potential sum for this i atom from the interaction with this j atom. */
 923             velec            = _mm256_andnot_pd(dummy_mask,velec);
 924             velecsum         = _mm256_add_pd(velecsum,velec);
 925
 926             fscal            = felec;
 927
 928             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 929
 930             /* Calculate temporary vectorial force */
 931             tx               = _mm256_mul_pd(fscal,dx22);
 932             ty               = _mm256_mul_pd(fscal,dy22);
 933             tz               = _mm256_mul_pd(fscal,dz22);
 934
 935             /* Update vectorial force */
 936             fix2             = _mm256_add_pd(fix2,tx);
 937             fiy2             = _mm256_add_pd(fiy2,ty);
 938             fiz2             = _mm256_add_pd(fiz2,tz);
 939
 940             fjx2             = _mm256_add_pd(fjx2,tx);
 941             fjy2             = _mm256_add_pd(fjy2,ty);
 942             fjz2             = _mm256_add_pd(fjz2,tz);
 943
 944             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 945             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 946             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 947             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 948
 949             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 950                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 951
 952             /* Inner loop uses 300 flops */
 953         }
 954
 955         /* End of innermost loop */
 956
 957         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 958                                                  f+i_coord_offset,fshift+i_shift_offset);
 959
 960         ggid                        = gid[iidx];
 961         /* Update potential energies */
 962         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 963         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 964
 965         /* Increment number of inner iterations */
 966         inneriter                  += j_index_end - j_index_start;
 967
 968         /* Outer loop uses 20 flops */
 969     }
 970
 971     /* Increment number of outer iterations */
 972     outeriter        += nri;
 973
 974     /* Update outer/inner flops */
 975
 976     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*300);
 977 }
 978 /*
 979  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_256_double
 980  * Electrostatics interaction: ReactionField
 981  * VdW interaction:            LennardJones
 982  * Geometry:                   Water3-Water3
 983  * Calculate force/pot:        Force
 984  */
 985 void
 986 nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_256_double
 987                     (t_nblist                    * gmx_restrict       nlist,
 988                      rvec                        * gmx_restrict          xx,
 989                      rvec                        * gmx_restrict          ff,
 990                      t_forcerec                  * gmx_restrict          fr,
 991                      t_mdatoms                   * gmx_restrict     mdatoms,
 992                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 993                      t_nrnb                      * gmx_restrict        nrnb)
 994 {
 995     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 996      * just 0 for non-waters.
 997      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 998      * jnr indices corresponding to data put in the four positions in the SIMD register.
 999      */
1000     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1001     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1002     int              jnrA,jnrB,jnrC,jnrD;
1003     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1004     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1005     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1006     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1007     real             rcutoff_scalar;
1008     real             *shiftvec,*fshift,*x,*f;
1009     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1010     real             scratch[4*DIM];
1011     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1012     real *           vdwioffsetptr0;
1013     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1014     real *           vdwioffsetptr1;
1015     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1016     real *           vdwioffsetptr2;
1017     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1018     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1019     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1020     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1021     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1022     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1023     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1024     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1025     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1026     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1027     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1028     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1029     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1030     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1031     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1032     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1033     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
1034     real             *charge;
1035     int              nvdwtype;
1036     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1037     int              *vdwtype;
1038     real             *vdwparam;
1039     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
1040     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
1041     __m256d          dummy_mask,cutoff_mask;
1042     __m128           tmpmask0,tmpmask1;
1043     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1044     __m256d          one     = _mm256_set1_pd(1.0);
1045     __m256d          two     = _mm256_set1_pd(2.0);
1046     x                = xx[0];
1047     f                = ff[0];
1048
1049     nri              = nlist->nri;
1050     iinr             = nlist->iinr;
1051     jindex           = nlist->jindex;
1052     jjnr             = nlist->jjnr;
1053     shiftidx         = nlist->shift;
1054     gid              = nlist->gid;
1055     shiftvec         = fr->shift_vec[0];
1056     fshift           = fr->fshift[0];
1057     facel            = _mm256_set1_pd(fr->epsfac);
1058     charge           = mdatoms->chargeA;
1059     krf              = _mm256_set1_pd(fr->ic->k_rf);
1060     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
1061     crf              = _mm256_set1_pd(fr->ic->c_rf);
1062     nvdwtype         = fr->ntype;
1063     vdwparam         = fr->nbfp;
1064     vdwtype          = mdatoms->typeA;
1065
1066     /* Setup water-specific parameters */
1067     inr              = nlist->iinr[0];
1068     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1069     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1070     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1071     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1072
1073     jq0              = _mm256_set1_pd(charge[inr+0]);
1074     jq1              = _mm256_set1_pd(charge[inr+1]);
1075     jq2              = _mm256_set1_pd(charge[inr+2]);
1076     vdwjidx0A        = 2*vdwtype[inr+0];
1077     qq00             = _mm256_mul_pd(iq0,jq0);
1078     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1079     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1080     qq01             = _mm256_mul_pd(iq0,jq1);
1081     qq02             = _mm256_mul_pd(iq0,jq2);
1082     qq10             = _mm256_mul_pd(iq1,jq0);
1083     qq11             = _mm256_mul_pd(iq1,jq1);
1084     qq12             = _mm256_mul_pd(iq1,jq2);
1085     qq20             = _mm256_mul_pd(iq2,jq0);
1086     qq21             = _mm256_mul_pd(iq2,jq1);
1087     qq22             = _mm256_mul_pd(iq2,jq2);
1088
1089     /* Avoid stupid compiler warnings */
1090     jnrA = jnrB = jnrC = jnrD = 0;
1091     j_coord_offsetA = 0;
1092     j_coord_offsetB = 0;
1093     j_coord_offsetC = 0;
1094     j_coord_offsetD = 0;
1095
1096     outeriter        = 0;
1097     inneriter        = 0;
1098
1099     for(iidx=0;iidx<4*DIM;iidx++)
1100     {
1101         scratch[iidx] = 0.0;
1102     }
1103
1104     /* Start outer loop over neighborlists */
1105     for(iidx=0; iidx<nri; iidx++)
1106     {
1107         /* Load shift vector for this list */
1108         i_shift_offset   = DIM*shiftidx[iidx];
1109
1110         /* Load limits for loop over neighbors */
1111         j_index_start    = jindex[iidx];
1112         j_index_end      = jindex[iidx+1];
1113
1114         /* Get outer coordinate index */
1115         inr              = iinr[iidx];
1116         i_coord_offset   = DIM*inr;
1117
1118         /* Load i particle coords and add shift vector */
1119         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1120                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1121
1122         fix0             = _mm256_setzero_pd();
1123         fiy0             = _mm256_setzero_pd();
1124         fiz0             = _mm256_setzero_pd();
1125         fix1             = _mm256_setzero_pd();
1126         fiy1             = _mm256_setzero_pd();
1127         fiz1             = _mm256_setzero_pd();
1128         fix2             = _mm256_setzero_pd();
1129         fiy2             = _mm256_setzero_pd();
1130         fiz2             = _mm256_setzero_pd();
1131
1132         /* Start inner kernel loop */
1133         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1134         {
1135
1136             /* Get j neighbor index, and coordinate index */
1137             jnrA             = jjnr[jidx];
1138             jnrB             = jjnr[jidx+1];
1139             jnrC             = jjnr[jidx+2];
1140             jnrD             = jjnr[jidx+3];
1141             j_coord_offsetA  = DIM*jnrA;
1142             j_coord_offsetB  = DIM*jnrB;
1143             j_coord_offsetC  = DIM*jnrC;
1144             j_coord_offsetD  = DIM*jnrD;
1145
1146             /* load j atom coordinates */
1147             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1148                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1149                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1150
1151             /* Calculate displacement vector */
1152             dx00             = _mm256_sub_pd(ix0,jx0);
1153             dy00             = _mm256_sub_pd(iy0,jy0);
1154             dz00             = _mm256_sub_pd(iz0,jz0);
1155             dx01             = _mm256_sub_pd(ix0,jx1);
1156             dy01             = _mm256_sub_pd(iy0,jy1);
1157             dz01             = _mm256_sub_pd(iz0,jz1);
1158             dx02             = _mm256_sub_pd(ix0,jx2);
1159             dy02             = _mm256_sub_pd(iy0,jy2);
1160             dz02             = _mm256_sub_pd(iz0,jz2);
1161             dx10             = _mm256_sub_pd(ix1,jx0);
1162             dy10             = _mm256_sub_pd(iy1,jy0);
1163             dz10             = _mm256_sub_pd(iz1,jz0);
1164             dx11             = _mm256_sub_pd(ix1,jx1);
1165             dy11             = _mm256_sub_pd(iy1,jy1);
1166             dz11             = _mm256_sub_pd(iz1,jz1);
1167             dx12             = _mm256_sub_pd(ix1,jx2);
1168             dy12             = _mm256_sub_pd(iy1,jy2);
1169             dz12             = _mm256_sub_pd(iz1,jz2);
1170             dx20             = _mm256_sub_pd(ix2,jx0);
1171             dy20             = _mm256_sub_pd(iy2,jy0);
1172             dz20             = _mm256_sub_pd(iz2,jz0);
1173             dx21             = _mm256_sub_pd(ix2,jx1);
1174             dy21             = _mm256_sub_pd(iy2,jy1);
1175             dz21             = _mm256_sub_pd(iz2,jz1);
1176             dx22             = _mm256_sub_pd(ix2,jx2);
1177             dy22             = _mm256_sub_pd(iy2,jy2);
1178             dz22             = _mm256_sub_pd(iz2,jz2);
1179
1180             /* Calculate squared distance and things based on it */
1181             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1182             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1183             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1184             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1185             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1186             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1187             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1188             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1189             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1190
1191             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1192             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
1193             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
1194             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1195             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1196             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1197             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1198             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1199             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1200
1201             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
1202             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
1203             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
1204             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1205             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1206             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1207             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1208             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1209             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1210
1211             fjx0             = _mm256_setzero_pd();
1212             fjy0             = _mm256_setzero_pd();
1213             fjz0             = _mm256_setzero_pd();
1214             fjx1             = _mm256_setzero_pd();
1215             fjy1             = _mm256_setzero_pd();
1216             fjz1             = _mm256_setzero_pd();
1217             fjx2             = _mm256_setzero_pd();
1218             fjy2             = _mm256_setzero_pd();
1219             fjz2             = _mm256_setzero_pd();
1220
1221             /**************************
1222              * CALCULATE INTERACTIONS *
1223              **************************/
1224
1225             /* REACTION-FIELD ELECTROSTATICS */
1226             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1227
1228             /* LENNARD-JONES DISPERSION/REPULSION */
1229
1230             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1231             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1232
1233             fscal            = _mm256_add_pd(felec,fvdw);
1234
1235             /* Calculate temporary vectorial force */
1236             tx               = _mm256_mul_pd(fscal,dx00);
1237             ty               = _mm256_mul_pd(fscal,dy00);
1238             tz               = _mm256_mul_pd(fscal,dz00);
1239
1240             /* Update vectorial force */
1241             fix0             = _mm256_add_pd(fix0,tx);
1242             fiy0             = _mm256_add_pd(fiy0,ty);
1243             fiz0             = _mm256_add_pd(fiz0,tz);
1244
1245             fjx0             = _mm256_add_pd(fjx0,tx);
1246             fjy0             = _mm256_add_pd(fjy0,ty);
1247             fjz0             = _mm256_add_pd(fjz0,tz);
1248
1249             /**************************
1250              * CALCULATE INTERACTIONS *
1251              **************************/
1252
1253             /* REACTION-FIELD ELECTROSTATICS */
1254             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1255
1256             fscal            = felec;
1257
1258             /* Calculate temporary vectorial force */
1259             tx               = _mm256_mul_pd(fscal,dx01);
1260             ty               = _mm256_mul_pd(fscal,dy01);
1261             tz               = _mm256_mul_pd(fscal,dz01);
1262
1263             /* Update vectorial force */
1264             fix0             = _mm256_add_pd(fix0,tx);
1265             fiy0             = _mm256_add_pd(fiy0,ty);
1266             fiz0             = _mm256_add_pd(fiz0,tz);
1267
1268             fjx1             = _mm256_add_pd(fjx1,tx);
1269             fjy1             = _mm256_add_pd(fjy1,ty);
1270             fjz1             = _mm256_add_pd(fjz1,tz);
1271
1272             /**************************
1273              * CALCULATE INTERACTIONS *
1274              **************************/
1275
1276             /* REACTION-FIELD ELECTROSTATICS */
1277             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1278
1279             fscal            = felec;
1280
1281             /* Calculate temporary vectorial force */
1282             tx               = _mm256_mul_pd(fscal,dx02);
1283             ty               = _mm256_mul_pd(fscal,dy02);
1284             tz               = _mm256_mul_pd(fscal,dz02);
1285
1286             /* Update vectorial force */
1287             fix0             = _mm256_add_pd(fix0,tx);
1288             fiy0             = _mm256_add_pd(fiy0,ty);
1289             fiz0             = _mm256_add_pd(fiz0,tz);
1290
1291             fjx2             = _mm256_add_pd(fjx2,tx);
1292             fjy2             = _mm256_add_pd(fjy2,ty);
1293             fjz2             = _mm256_add_pd(fjz2,tz);
1294
1295             /**************************
1296              * CALCULATE INTERACTIONS *
1297              **************************/
1298
1299             /* REACTION-FIELD ELECTROSTATICS */
1300             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1301
1302             fscal            = felec;
1303
1304             /* Calculate temporary vectorial force */
1305             tx               = _mm256_mul_pd(fscal,dx10);
1306             ty               = _mm256_mul_pd(fscal,dy10);
1307             tz               = _mm256_mul_pd(fscal,dz10);
1308
1309             /* Update vectorial force */
1310             fix1             = _mm256_add_pd(fix1,tx);
1311             fiy1             = _mm256_add_pd(fiy1,ty);
1312             fiz1             = _mm256_add_pd(fiz1,tz);
1313
1314             fjx0             = _mm256_add_pd(fjx0,tx);
1315             fjy0             = _mm256_add_pd(fjy0,ty);
1316             fjz0             = _mm256_add_pd(fjz0,tz);
1317
1318             /**************************
1319              * CALCULATE INTERACTIONS *
1320              **************************/
1321
1322             /* REACTION-FIELD ELECTROSTATICS */
1323             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1324
1325             fscal            = felec;
1326
1327             /* Calculate temporary vectorial force */
1328             tx               = _mm256_mul_pd(fscal,dx11);
1329             ty               = _mm256_mul_pd(fscal,dy11);
1330             tz               = _mm256_mul_pd(fscal,dz11);
1331
1332             /* Update vectorial force */
1333             fix1             = _mm256_add_pd(fix1,tx);
1334             fiy1             = _mm256_add_pd(fiy1,ty);
1335             fiz1             = _mm256_add_pd(fiz1,tz);
1336
1337             fjx1             = _mm256_add_pd(fjx1,tx);
1338             fjy1             = _mm256_add_pd(fjy1,ty);
1339             fjz1             = _mm256_add_pd(fjz1,tz);
1340
1341             /**************************
1342              * CALCULATE INTERACTIONS *
1343              **************************/
1344
1345             /* REACTION-FIELD ELECTROSTATICS */
1346             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1347
1348             fscal            = felec;
1349
1350             /* Calculate temporary vectorial force */
1351             tx               = _mm256_mul_pd(fscal,dx12);
1352             ty               = _mm256_mul_pd(fscal,dy12);
1353             tz               = _mm256_mul_pd(fscal,dz12);
1354
1355             /* Update vectorial force */
1356             fix1             = _mm256_add_pd(fix1,tx);
1357             fiy1             = _mm256_add_pd(fiy1,ty);
1358             fiz1             = _mm256_add_pd(fiz1,tz);
1359
1360             fjx2             = _mm256_add_pd(fjx2,tx);
1361             fjy2             = _mm256_add_pd(fjy2,ty);
1362             fjz2             = _mm256_add_pd(fjz2,tz);
1363
1364             /**************************
1365              * CALCULATE INTERACTIONS *
1366              **************************/
1367
1368             /* REACTION-FIELD ELECTROSTATICS */
1369             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1370
1371             fscal            = felec;
1372
1373             /* Calculate temporary vectorial force */
1374             tx               = _mm256_mul_pd(fscal,dx20);
1375             ty               = _mm256_mul_pd(fscal,dy20);
1376             tz               = _mm256_mul_pd(fscal,dz20);
1377
1378             /* Update vectorial force */
1379             fix2             = _mm256_add_pd(fix2,tx);
1380             fiy2             = _mm256_add_pd(fiy2,ty);
1381             fiz2             = _mm256_add_pd(fiz2,tz);
1382
1383             fjx0             = _mm256_add_pd(fjx0,tx);
1384             fjy0             = _mm256_add_pd(fjy0,ty);
1385             fjz0             = _mm256_add_pd(fjz0,tz);
1386
1387             /**************************
1388              * CALCULATE INTERACTIONS *
1389              **************************/
1390
1391             /* REACTION-FIELD ELECTROSTATICS */
1392             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1393
1394             fscal            = felec;
1395
1396             /* Calculate temporary vectorial force */
1397             tx               = _mm256_mul_pd(fscal,dx21);
1398             ty               = _mm256_mul_pd(fscal,dy21);
1399             tz               = _mm256_mul_pd(fscal,dz21);
1400
1401             /* Update vectorial force */
1402             fix2             = _mm256_add_pd(fix2,tx);
1403             fiy2             = _mm256_add_pd(fiy2,ty);
1404             fiz2             = _mm256_add_pd(fiz2,tz);
1405
1406             fjx1             = _mm256_add_pd(fjx1,tx);
1407             fjy1             = _mm256_add_pd(fjy1,ty);
1408             fjz1             = _mm256_add_pd(fjz1,tz);
1409
1410             /**************************
1411              * CALCULATE INTERACTIONS *
1412              **************************/
1413
1414             /* REACTION-FIELD ELECTROSTATICS */
1415             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1416
1417             fscal            = felec;
1418
1419             /* Calculate temporary vectorial force */
1420             tx               = _mm256_mul_pd(fscal,dx22);
1421             ty               = _mm256_mul_pd(fscal,dy22);
1422             tz               = _mm256_mul_pd(fscal,dz22);
1423
1424             /* Update vectorial force */
1425             fix2             = _mm256_add_pd(fix2,tx);
1426             fiy2             = _mm256_add_pd(fiy2,ty);
1427             fiz2             = _mm256_add_pd(fiz2,tz);
1428
1429             fjx2             = _mm256_add_pd(fjx2,tx);
1430             fjy2             = _mm256_add_pd(fjy2,ty);
1431             fjz2             = _mm256_add_pd(fjz2,tz);
1432
1433             fjptrA             = f+j_coord_offsetA;
1434             fjptrB             = f+j_coord_offsetB;
1435             fjptrC             = f+j_coord_offsetC;
1436             fjptrD             = f+j_coord_offsetD;
1437
1438             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1439                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1440
1441             /* Inner loop uses 250 flops */
1442         }
1443
1444         if(jidx<j_index_end)
1445         {
1446
1447             /* Get j neighbor index, and coordinate index */
1448             jnrlistA         = jjnr[jidx];
1449             jnrlistB         = jjnr[jidx+1];
1450             jnrlistC         = jjnr[jidx+2];
1451             jnrlistD         = jjnr[jidx+3];
1452             /* Sign of each element will be negative for non-real atoms.
1453              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1454              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1455              */
1456             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1457
1458             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1459             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1460             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1461
1462             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1463             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1464             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1465             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1466             j_coord_offsetA  = DIM*jnrA;
1467             j_coord_offsetB  = DIM*jnrB;
1468             j_coord_offsetC  = DIM*jnrC;
1469             j_coord_offsetD  = DIM*jnrD;
1470
1471             /* load j atom coordinates */
1472             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1473                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1474                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1475
1476             /* Calculate displacement vector */
1477             dx00             = _mm256_sub_pd(ix0,jx0);
1478             dy00             = _mm256_sub_pd(iy0,jy0);
1479             dz00             = _mm256_sub_pd(iz0,jz0);
1480             dx01             = _mm256_sub_pd(ix0,jx1);
1481             dy01             = _mm256_sub_pd(iy0,jy1);
1482             dz01             = _mm256_sub_pd(iz0,jz1);
1483             dx02             = _mm256_sub_pd(ix0,jx2);
1484             dy02             = _mm256_sub_pd(iy0,jy2);
1485             dz02             = _mm256_sub_pd(iz0,jz2);
1486             dx10             = _mm256_sub_pd(ix1,jx0);
1487             dy10             = _mm256_sub_pd(iy1,jy0);
1488             dz10             = _mm256_sub_pd(iz1,jz0);
1489             dx11             = _mm256_sub_pd(ix1,jx1);
1490             dy11             = _mm256_sub_pd(iy1,jy1);
1491             dz11             = _mm256_sub_pd(iz1,jz1);
1492             dx12             = _mm256_sub_pd(ix1,jx2);
1493             dy12             = _mm256_sub_pd(iy1,jy2);
1494             dz12             = _mm256_sub_pd(iz1,jz2);
1495             dx20             = _mm256_sub_pd(ix2,jx0);
1496             dy20             = _mm256_sub_pd(iy2,jy0);
1497             dz20             = _mm256_sub_pd(iz2,jz0);
1498             dx21             = _mm256_sub_pd(ix2,jx1);
1499             dy21             = _mm256_sub_pd(iy2,jy1);
1500             dz21             = _mm256_sub_pd(iz2,jz1);
1501             dx22             = _mm256_sub_pd(ix2,jx2);
1502             dy22             = _mm256_sub_pd(iy2,jy2);
1503             dz22             = _mm256_sub_pd(iz2,jz2);
1504
1505             /* Calculate squared distance and things based on it */
1506             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1507             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1508             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1509             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1510             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1511             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1512             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1513             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1514             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1515
1516             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1517             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
1518             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
1519             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1520             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1521             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1522             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1523             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1524             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1525
1526             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
1527             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
1528             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
1529             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1530             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1531             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1532             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1533             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1534             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1535
1536             fjx0             = _mm256_setzero_pd();
1537             fjy0             = _mm256_setzero_pd();
1538             fjz0             = _mm256_setzero_pd();
1539             fjx1             = _mm256_setzero_pd();
1540             fjy1             = _mm256_setzero_pd();
1541             fjz1             = _mm256_setzero_pd();
1542             fjx2             = _mm256_setzero_pd();
1543             fjy2             = _mm256_setzero_pd();
1544             fjz2             = _mm256_setzero_pd();
1545
1546             /**************************
1547              * CALCULATE INTERACTIONS *
1548              **************************/
1549
1550             /* REACTION-FIELD ELECTROSTATICS */
1551             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1552
1553             /* LENNARD-JONES DISPERSION/REPULSION */
1554
1555             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1556             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1557
1558             fscal            = _mm256_add_pd(felec,fvdw);
1559
1560             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1561
1562             /* Calculate temporary vectorial force */
1563             tx               = _mm256_mul_pd(fscal,dx00);
1564             ty               = _mm256_mul_pd(fscal,dy00);
1565             tz               = _mm256_mul_pd(fscal,dz00);
1566
1567             /* Update vectorial force */
1568             fix0             = _mm256_add_pd(fix0,tx);
1569             fiy0             = _mm256_add_pd(fiy0,ty);
1570             fiz0             = _mm256_add_pd(fiz0,tz);
1571
1572             fjx0             = _mm256_add_pd(fjx0,tx);
1573             fjy0             = _mm256_add_pd(fjy0,ty);
1574             fjz0             = _mm256_add_pd(fjz0,tz);
1575
1576             /**************************
1577              * CALCULATE INTERACTIONS *
1578              **************************/
1579
1580             /* REACTION-FIELD ELECTROSTATICS */
1581             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1582
1583             fscal            = felec;
1584
1585             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1586
1587             /* Calculate temporary vectorial force */
1588             tx               = _mm256_mul_pd(fscal,dx01);
1589             ty               = _mm256_mul_pd(fscal,dy01);
1590             tz               = _mm256_mul_pd(fscal,dz01);
1591
1592             /* Update vectorial force */
1593             fix0             = _mm256_add_pd(fix0,tx);
1594             fiy0             = _mm256_add_pd(fiy0,ty);
1595             fiz0             = _mm256_add_pd(fiz0,tz);
1596
1597             fjx1             = _mm256_add_pd(fjx1,tx);
1598             fjy1             = _mm256_add_pd(fjy1,ty);
1599             fjz1             = _mm256_add_pd(fjz1,tz);
1600
1601             /**************************
1602              * CALCULATE INTERACTIONS *
1603              **************************/
1604
1605             /* REACTION-FIELD ELECTROSTATICS */
1606             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1607
1608             fscal            = felec;
1609
1610             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1611
1612             /* Calculate temporary vectorial force */
1613             tx               = _mm256_mul_pd(fscal,dx02);
1614             ty               = _mm256_mul_pd(fscal,dy02);
1615             tz               = _mm256_mul_pd(fscal,dz02);
1616
1617             /* Update vectorial force */
1618             fix0             = _mm256_add_pd(fix0,tx);
1619             fiy0             = _mm256_add_pd(fiy0,ty);
1620             fiz0             = _mm256_add_pd(fiz0,tz);
1621
1622             fjx2             = _mm256_add_pd(fjx2,tx);
1623             fjy2             = _mm256_add_pd(fjy2,ty);
1624             fjz2             = _mm256_add_pd(fjz2,tz);
1625
1626             /**************************
1627              * CALCULATE INTERACTIONS *
1628              **************************/
1629
1630             /* REACTION-FIELD ELECTROSTATICS */
1631             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1632
1633             fscal            = felec;
1634
1635             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1636
1637             /* Calculate temporary vectorial force */
1638             tx               = _mm256_mul_pd(fscal,dx10);
1639             ty               = _mm256_mul_pd(fscal,dy10);
1640             tz               = _mm256_mul_pd(fscal,dz10);
1641
1642             /* Update vectorial force */
1643             fix1             = _mm256_add_pd(fix1,tx);
1644             fiy1             = _mm256_add_pd(fiy1,ty);
1645             fiz1             = _mm256_add_pd(fiz1,tz);
1646
1647             fjx0             = _mm256_add_pd(fjx0,tx);
1648             fjy0             = _mm256_add_pd(fjy0,ty);
1649             fjz0             = _mm256_add_pd(fjz0,tz);
1650
1651             /**************************
1652              * CALCULATE INTERACTIONS *
1653              **************************/
1654
1655             /* REACTION-FIELD ELECTROSTATICS */
1656             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1657
1658             fscal            = felec;
1659
1660             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1661
1662             /* Calculate temporary vectorial force */
1663             tx               = _mm256_mul_pd(fscal,dx11);
1664             ty               = _mm256_mul_pd(fscal,dy11);
1665             tz               = _mm256_mul_pd(fscal,dz11);
1666
1667             /* Update vectorial force */
1668             fix1             = _mm256_add_pd(fix1,tx);
1669             fiy1             = _mm256_add_pd(fiy1,ty);
1670             fiz1             = _mm256_add_pd(fiz1,tz);
1671
1672             fjx1             = _mm256_add_pd(fjx1,tx);
1673             fjy1             = _mm256_add_pd(fjy1,ty);
1674             fjz1             = _mm256_add_pd(fjz1,tz);
1675
1676             /**************************
1677              * CALCULATE INTERACTIONS *
1678              **************************/
1679
1680             /* REACTION-FIELD ELECTROSTATICS */
1681             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1682
1683             fscal            = felec;
1684
1685             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1686
1687             /* Calculate temporary vectorial force */
1688             tx               = _mm256_mul_pd(fscal,dx12);
1689             ty               = _mm256_mul_pd(fscal,dy12);
1690             tz               = _mm256_mul_pd(fscal,dz12);
1691
1692             /* Update vectorial force */
1693             fix1             = _mm256_add_pd(fix1,tx);
1694             fiy1             = _mm256_add_pd(fiy1,ty);
1695             fiz1             = _mm256_add_pd(fiz1,tz);
1696
1697             fjx2             = _mm256_add_pd(fjx2,tx);
1698             fjy2             = _mm256_add_pd(fjy2,ty);
1699             fjz2             = _mm256_add_pd(fjz2,tz);
1700
1701             /**************************
1702              * CALCULATE INTERACTIONS *
1703              **************************/
1704
1705             /* REACTION-FIELD ELECTROSTATICS */
1706             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1707
1708             fscal            = felec;
1709
1710             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1711
1712             /* Calculate temporary vectorial force */
1713             tx               = _mm256_mul_pd(fscal,dx20);
1714             ty               = _mm256_mul_pd(fscal,dy20);
1715             tz               = _mm256_mul_pd(fscal,dz20);
1716
1717             /* Update vectorial force */
1718             fix2             = _mm256_add_pd(fix2,tx);
1719             fiy2             = _mm256_add_pd(fiy2,ty);
1720             fiz2             = _mm256_add_pd(fiz2,tz);
1721
1722             fjx0             = _mm256_add_pd(fjx0,tx);
1723             fjy0             = _mm256_add_pd(fjy0,ty);
1724             fjz0             = _mm256_add_pd(fjz0,tz);
1725
1726             /**************************
1727              * CALCULATE INTERACTIONS *
1728              **************************/
1729
1730             /* REACTION-FIELD ELECTROSTATICS */
1731             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1732
1733             fscal            = felec;
1734
1735             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1736
1737             /* Calculate temporary vectorial force */
1738             tx               = _mm256_mul_pd(fscal,dx21);
1739             ty               = _mm256_mul_pd(fscal,dy21);
1740             tz               = _mm256_mul_pd(fscal,dz21);
1741
1742             /* Update vectorial force */
1743             fix2             = _mm256_add_pd(fix2,tx);
1744             fiy2             = _mm256_add_pd(fiy2,ty);
1745             fiz2             = _mm256_add_pd(fiz2,tz);
1746
1747             fjx1             = _mm256_add_pd(fjx1,tx);
1748             fjy1             = _mm256_add_pd(fjy1,ty);
1749             fjz1             = _mm256_add_pd(fjz1,tz);
1750
1751             /**************************
1752              * CALCULATE INTERACTIONS *
1753              **************************/
1754
1755             /* REACTION-FIELD ELECTROSTATICS */
1756             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1757
1758             fscal            = felec;
1759
1760             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1761
1762             /* Calculate temporary vectorial force */
1763             tx               = _mm256_mul_pd(fscal,dx22);
1764             ty               = _mm256_mul_pd(fscal,dy22);
1765             tz               = _mm256_mul_pd(fscal,dz22);
1766
1767             /* Update vectorial force */
1768             fix2             = _mm256_add_pd(fix2,tx);
1769             fiy2             = _mm256_add_pd(fiy2,ty);
1770             fiz2             = _mm256_add_pd(fiz2,tz);
1771
1772             fjx2             = _mm256_add_pd(fjx2,tx);
1773             fjy2             = _mm256_add_pd(fjy2,ty);
1774             fjz2             = _mm256_add_pd(fjz2,tz);
1775
1776             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1777             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1778             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1779             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1780
1781             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1782                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1783
1784             /* Inner loop uses 250 flops */
1785         }
1786
1787         /* End of innermost loop */
1788
1789         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1790                                                  f+i_coord_offset,fshift+i_shift_offset);
1791
1792         /* Increment number of inner iterations */
1793         inneriter                  += j_index_end - j_index_start;
1794
1795         /* Outer loop uses 18 flops */
1796     }
1797
1798     /* Increment number of outer iterations */
1799     outeriter        += nri;
1800
1801     /* Update outer/inner flops */
1802
1803     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);
1804 }