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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_double.h"
  48 #include "kernelutil_x86_avx_256_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_avx_256_double
  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_double
  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 refer to j loop unrolling done with AVX, e.g. for the four 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              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  77     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  82     real             scratch[4*DIM];
  83     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  84     real *           vdwioffsetptr0;
  85     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  86     real *           vdwioffsetptr1;
  87     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  88     real *           vdwioffsetptr2;
  89     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  90     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  91     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  93     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  94     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  95     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  96     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  97     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  98     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  99     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 100     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 101     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 102     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 103     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 104     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 105     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 106     real             *charge;
 107     int              nvdwtype;
 108     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 109     int              *vdwtype;
 110     real             *vdwparam;
 111     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 112     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 113     __m256d          dummy_mask,cutoff_mask;
 114     __m128           tmpmask0,tmpmask1;
 115     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 116     __m256d          one     = _mm256_set1_pd(1.0);
 117     __m256d          two     = _mm256_set1_pd(2.0);
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = _mm256_set1_pd(fr->epsfac);
 130     charge           = mdatoms->chargeA;
 131     krf              = _mm256_set1_pd(fr->ic->k_rf);
 132     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 133     crf              = _mm256_set1_pd(fr->ic->c_rf);
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     /* Setup water-specific parameters */
 139     inr              = nlist->iinr[0];
 140     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 141     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 142     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 143     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 144
 145     jq0              = _mm256_set1_pd(charge[inr+0]);
 146     jq1              = _mm256_set1_pd(charge[inr+1]);
 147     jq2              = _mm256_set1_pd(charge[inr+2]);
 148     vdwjidx0A        = 2*vdwtype[inr+0];
 149     qq00             = _mm256_mul_pd(iq0,jq0);
 150     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
 151     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
 152     qq01             = _mm256_mul_pd(iq0,jq1);
 153     qq02             = _mm256_mul_pd(iq0,jq2);
 154     qq10             = _mm256_mul_pd(iq1,jq0);
 155     qq11             = _mm256_mul_pd(iq1,jq1);
 156     qq12             = _mm256_mul_pd(iq1,jq2);
 157     qq20             = _mm256_mul_pd(iq2,jq0);
 158     qq21             = _mm256_mul_pd(iq2,jq1);
 159     qq22             = _mm256_mul_pd(iq2,jq2);
 160
 161     /* Avoid stupid compiler warnings */
 162     jnrA = jnrB = jnrC = jnrD = 0;
 163     j_coord_offsetA = 0;
 164     j_coord_offsetB = 0;
 165     j_coord_offsetC = 0;
 166     j_coord_offsetD = 0;
 167
 168     outeriter        = 0;
 169     inneriter        = 0;
 170
 171     for(iidx=0;iidx<4*DIM;iidx++)
 172     {
 173         scratch[iidx] = 0.0;
 174     }
 175
 176     /* Start outer loop over neighborlists */
 177     for(iidx=0; iidx<nri; iidx++)
 178     {
 179         /* Load shift vector for this list */
 180         i_shift_offset   = DIM*shiftidx[iidx];
 181
 182         /* Load limits for loop over neighbors */
 183         j_index_start    = jindex[iidx];
 184         j_index_end      = jindex[iidx+1];
 185
 186         /* Get outer coordinate index */
 187         inr              = iinr[iidx];
 188         i_coord_offset   = DIM*inr;
 189
 190         /* Load i particle coords and add shift vector */
 191         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 192                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 193
 194         fix0             = _mm256_setzero_pd();
 195         fiy0             = _mm256_setzero_pd();
 196         fiz0             = _mm256_setzero_pd();
 197         fix1             = _mm256_setzero_pd();
 198         fiy1             = _mm256_setzero_pd();
 199         fiz1             = _mm256_setzero_pd();
 200         fix2             = _mm256_setzero_pd();
 201         fiy2             = _mm256_setzero_pd();
 202         fiz2             = _mm256_setzero_pd();
 203
 204         /* Reset potential sums */
 205         velecsum         = _mm256_setzero_pd();
 206         vvdwsum          = _mm256_setzero_pd();
 207
 208         /* Start inner kernel loop */
 209         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 210         {
 211
 212             /* Get j neighbor index, and coordinate index */
 213             jnrA             = jjnr[jidx];
 214             jnrB             = jjnr[jidx+1];
 215             jnrC             = jjnr[jidx+2];
 216             jnrD             = jjnr[jidx+3];
 217             j_coord_offsetA  = DIM*jnrA;
 218             j_coord_offsetB  = DIM*jnrB;
 219             j_coord_offsetC  = DIM*jnrC;
 220             j_coord_offsetD  = DIM*jnrD;
 221
 222             /* load j atom coordinates */
 223             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 224                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 225                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 226
 227             /* Calculate displacement vector */
 228             dx00             = _mm256_sub_pd(ix0,jx0);
 229             dy00             = _mm256_sub_pd(iy0,jy0);
 230             dz00             = _mm256_sub_pd(iz0,jz0);
 231             dx01             = _mm256_sub_pd(ix0,jx1);
 232             dy01             = _mm256_sub_pd(iy0,jy1);
 233             dz01             = _mm256_sub_pd(iz0,jz1);
 234             dx02             = _mm256_sub_pd(ix0,jx2);
 235             dy02             = _mm256_sub_pd(iy0,jy2);
 236             dz02             = _mm256_sub_pd(iz0,jz2);
 237             dx10             = _mm256_sub_pd(ix1,jx0);
 238             dy10             = _mm256_sub_pd(iy1,jy0);
 239             dz10             = _mm256_sub_pd(iz1,jz0);
 240             dx11             = _mm256_sub_pd(ix1,jx1);
 241             dy11             = _mm256_sub_pd(iy1,jy1);
 242             dz11             = _mm256_sub_pd(iz1,jz1);
 243             dx12             = _mm256_sub_pd(ix1,jx2);
 244             dy12             = _mm256_sub_pd(iy1,jy2);
 245             dz12             = _mm256_sub_pd(iz1,jz2);
 246             dx20             = _mm256_sub_pd(ix2,jx0);
 247             dy20             = _mm256_sub_pd(iy2,jy0);
 248             dz20             = _mm256_sub_pd(iz2,jz0);
 249             dx21             = _mm256_sub_pd(ix2,jx1);
 250             dy21             = _mm256_sub_pd(iy2,jy1);
 251             dz21             = _mm256_sub_pd(iz2,jz1);
 252             dx22             = _mm256_sub_pd(ix2,jx2);
 253             dy22             = _mm256_sub_pd(iy2,jy2);
 254             dz22             = _mm256_sub_pd(iz2,jz2);
 255
 256             /* Calculate squared distance and things based on it */
 257             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 258             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 259             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 260             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 261             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 262             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 263             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 264             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 265             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 266
 267             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 268             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
 269             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
 270             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 271             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 272             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 273             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 274             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 275             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 276
 277             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 278             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
 279             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
 280             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 281             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 282             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 283             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 284             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 285             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 286
 287             fjx0             = _mm256_setzero_pd();
 288             fjy0             = _mm256_setzero_pd();
 289             fjz0             = _mm256_setzero_pd();
 290             fjx1             = _mm256_setzero_pd();
 291             fjy1             = _mm256_setzero_pd();
 292             fjz1             = _mm256_setzero_pd();
 293             fjx2             = _mm256_setzero_pd();
 294             fjy2             = _mm256_setzero_pd();
 295             fjz2             = _mm256_setzero_pd();
 296
 297             /**************************
 298              * CALCULATE INTERACTIONS *
 299              **************************/
 300
 301             /* REACTION-FIELD ELECTROSTATICS */
 302             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 303             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 304
 305             /* LENNARD-JONES DISPERSION/REPULSION */
 306
 307             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 308             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 309             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 310             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 311             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 312
 313             /* Update potential sum for this i atom from the interaction with this j atom. */
 314             velecsum         = _mm256_add_pd(velecsum,velec);
 315             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 316
 317             fscal            = _mm256_add_pd(felec,fvdw);
 318
 319             /* Calculate temporary vectorial force */
 320             tx               = _mm256_mul_pd(fscal,dx00);
 321             ty               = _mm256_mul_pd(fscal,dy00);
 322             tz               = _mm256_mul_pd(fscal,dz00);
 323
 324             /* Update vectorial force */
 325             fix0             = _mm256_add_pd(fix0,tx);
 326             fiy0             = _mm256_add_pd(fiy0,ty);
 327             fiz0             = _mm256_add_pd(fiz0,tz);
 328
 329             fjx0             = _mm256_add_pd(fjx0,tx);
 330             fjy0             = _mm256_add_pd(fjy0,ty);
 331             fjz0             = _mm256_add_pd(fjz0,tz);
 332
 333             /**************************
 334              * CALCULATE INTERACTIONS *
 335              **************************/
 336
 337             /* REACTION-FIELD ELECTROSTATICS */
 338             velec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
 339             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
 340
 341             /* Update potential sum for this i atom from the interaction with this j atom. */
 342             velecsum         = _mm256_add_pd(velecsum,velec);
 343
 344             fscal            = felec;
 345
 346             /* Calculate temporary vectorial force */
 347             tx               = _mm256_mul_pd(fscal,dx01);
 348             ty               = _mm256_mul_pd(fscal,dy01);
 349             tz               = _mm256_mul_pd(fscal,dz01);
 350
 351             /* Update vectorial force */
 352             fix0             = _mm256_add_pd(fix0,tx);
 353             fiy0             = _mm256_add_pd(fiy0,ty);
 354             fiz0             = _mm256_add_pd(fiz0,tz);
 355
 356             fjx1             = _mm256_add_pd(fjx1,tx);
 357             fjy1             = _mm256_add_pd(fjy1,ty);
 358             fjz1             = _mm256_add_pd(fjz1,tz);
 359
 360             /**************************
 361              * CALCULATE INTERACTIONS *
 362              **************************/
 363
 364             /* REACTION-FIELD ELECTROSTATICS */
 365             velec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
 366             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
 367
 368             /* Update potential sum for this i atom from the interaction with this j atom. */
 369             velecsum         = _mm256_add_pd(velecsum,velec);
 370
 371             fscal            = felec;
 372
 373             /* Calculate temporary vectorial force */
 374             tx               = _mm256_mul_pd(fscal,dx02);
 375             ty               = _mm256_mul_pd(fscal,dy02);
 376             tz               = _mm256_mul_pd(fscal,dz02);
 377
 378             /* Update vectorial force */
 379             fix0             = _mm256_add_pd(fix0,tx);
 380             fiy0             = _mm256_add_pd(fiy0,ty);
 381             fiz0             = _mm256_add_pd(fiz0,tz);
 382
 383             fjx2             = _mm256_add_pd(fjx2,tx);
 384             fjy2             = _mm256_add_pd(fjy2,ty);
 385             fjz2             = _mm256_add_pd(fjz2,tz);
 386
 387             /**************************
 388              * CALCULATE INTERACTIONS *
 389              **************************/
 390
 391             /* REACTION-FIELD ELECTROSTATICS */
 392             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 393             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 394
 395             /* Update potential sum for this i atom from the interaction with this j atom. */
 396             velecsum         = _mm256_add_pd(velecsum,velec);
 397
 398             fscal            = felec;
 399
 400             /* Calculate temporary vectorial force */
 401             tx               = _mm256_mul_pd(fscal,dx10);
 402             ty               = _mm256_mul_pd(fscal,dy10);
 403             tz               = _mm256_mul_pd(fscal,dz10);
 404
 405             /* Update vectorial force */
 406             fix1             = _mm256_add_pd(fix1,tx);
 407             fiy1             = _mm256_add_pd(fiy1,ty);
 408             fiz1             = _mm256_add_pd(fiz1,tz);
 409
 410             fjx0             = _mm256_add_pd(fjx0,tx);
 411             fjy0             = _mm256_add_pd(fjy0,ty);
 412             fjz0             = _mm256_add_pd(fjz0,tz);
 413
 414             /**************************
 415              * CALCULATE INTERACTIONS *
 416              **************************/
 417
 418             /* REACTION-FIELD ELECTROSTATICS */
 419             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 420             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             velecsum         = _mm256_add_pd(velecsum,velec);
 424
 425             fscal            = felec;
 426
 427             /* Calculate temporary vectorial force */
 428             tx               = _mm256_mul_pd(fscal,dx11);
 429             ty               = _mm256_mul_pd(fscal,dy11);
 430             tz               = _mm256_mul_pd(fscal,dz11);
 431
 432             /* Update vectorial force */
 433             fix1             = _mm256_add_pd(fix1,tx);
 434             fiy1             = _mm256_add_pd(fiy1,ty);
 435             fiz1             = _mm256_add_pd(fiz1,tz);
 436
 437             fjx1             = _mm256_add_pd(fjx1,tx);
 438             fjy1             = _mm256_add_pd(fjy1,ty);
 439             fjz1             = _mm256_add_pd(fjz1,tz);
 440
 441             /**************************
 442              * CALCULATE INTERACTIONS *
 443              **************************/
 444
 445             /* REACTION-FIELD ELECTROSTATICS */
 446             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 447             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 448
 449             /* Update potential sum for this i atom from the interaction with this j atom. */
 450             velecsum         = _mm256_add_pd(velecsum,velec);
 451
 452             fscal            = felec;
 453
 454             /* Calculate temporary vectorial force */
 455             tx               = _mm256_mul_pd(fscal,dx12);
 456             ty               = _mm256_mul_pd(fscal,dy12);
 457             tz               = _mm256_mul_pd(fscal,dz12);
 458
 459             /* Update vectorial force */
 460             fix1             = _mm256_add_pd(fix1,tx);
 461             fiy1             = _mm256_add_pd(fiy1,ty);
 462             fiz1             = _mm256_add_pd(fiz1,tz);
 463
 464             fjx2             = _mm256_add_pd(fjx2,tx);
 465             fjy2             = _mm256_add_pd(fjy2,ty);
 466             fjz2             = _mm256_add_pd(fjz2,tz);
 467
 468             /**************************
 469              * CALCULATE INTERACTIONS *
 470              **************************/
 471
 472             /* REACTION-FIELD ELECTROSTATICS */
 473             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 474             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 475
 476             /* Update potential sum for this i atom from the interaction with this j atom. */
 477             velecsum         = _mm256_add_pd(velecsum,velec);
 478
 479             fscal            = felec;
 480
 481             /* Calculate temporary vectorial force */
 482             tx               = _mm256_mul_pd(fscal,dx20);
 483             ty               = _mm256_mul_pd(fscal,dy20);
 484             tz               = _mm256_mul_pd(fscal,dz20);
 485
 486             /* Update vectorial force */
 487             fix2             = _mm256_add_pd(fix2,tx);
 488             fiy2             = _mm256_add_pd(fiy2,ty);
 489             fiz2             = _mm256_add_pd(fiz2,tz);
 490
 491             fjx0             = _mm256_add_pd(fjx0,tx);
 492             fjy0             = _mm256_add_pd(fjy0,ty);
 493             fjz0             = _mm256_add_pd(fjz0,tz);
 494
 495             /**************************
 496              * CALCULATE INTERACTIONS *
 497              **************************/
 498
 499             /* REACTION-FIELD ELECTROSTATICS */
 500             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 501             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 502
 503             /* Update potential sum for this i atom from the interaction with this j atom. */
 504             velecsum         = _mm256_add_pd(velecsum,velec);
 505
 506             fscal            = felec;
 507
 508             /* Calculate temporary vectorial force */
 509             tx               = _mm256_mul_pd(fscal,dx21);
 510             ty               = _mm256_mul_pd(fscal,dy21);
 511             tz               = _mm256_mul_pd(fscal,dz21);
 512
 513             /* Update vectorial force */
 514             fix2             = _mm256_add_pd(fix2,tx);
 515             fiy2             = _mm256_add_pd(fiy2,ty);
 516             fiz2             = _mm256_add_pd(fiz2,tz);
 517
 518             fjx1             = _mm256_add_pd(fjx1,tx);
 519             fjy1             = _mm256_add_pd(fjy1,ty);
 520             fjz1             = _mm256_add_pd(fjz1,tz);
 521
 522             /**************************
 523              * CALCULATE INTERACTIONS *
 524              **************************/
 525
 526             /* REACTION-FIELD ELECTROSTATICS */
 527             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
 528             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
 529
 530             /* Update potential sum for this i atom from the interaction with this j atom. */
 531             velecsum         = _mm256_add_pd(velecsum,velec);
 532
 533             fscal            = felec;
 534
 535             /* Calculate temporary vectorial force */
 536             tx               = _mm256_mul_pd(fscal,dx22);
 537             ty               = _mm256_mul_pd(fscal,dy22);
 538             tz               = _mm256_mul_pd(fscal,dz22);
 539
 540             /* Update vectorial force */
 541             fix2             = _mm256_add_pd(fix2,tx);
 542             fiy2             = _mm256_add_pd(fiy2,ty);
 543             fiz2             = _mm256_add_pd(fiz2,tz);
 544
 545             fjx2             = _mm256_add_pd(fjx2,tx);
 546             fjy2             = _mm256_add_pd(fjy2,ty);
 547             fjz2             = _mm256_add_pd(fjz2,tz);
 548
 549             fjptrA             = f+j_coord_offsetA;
 550             fjptrB             = f+j_coord_offsetB;
 551             fjptrC             = f+j_coord_offsetC;
 552             fjptrD             = f+j_coord_offsetD;
 553
 554             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 555                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 556
 557             /* Inner loop uses 300 flops */
 558         }
 559
 560         if(jidx<j_index_end)
 561         {
 562
 563             /* Get j neighbor index, and coordinate index */
 564             jnrlistA         = jjnr[jidx];
 565             jnrlistB         = jjnr[jidx+1];
 566             jnrlistC         = jjnr[jidx+2];
 567             jnrlistD         = jjnr[jidx+3];
 568             /* Sign of each element will be negative for non-real atoms.
 569              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 570              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 571              */
 572             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 573
 574             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 575             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 576             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 577
 578             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 579             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 580             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 581             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 582             j_coord_offsetA  = DIM*jnrA;
 583             j_coord_offsetB  = DIM*jnrB;
 584             j_coord_offsetC  = DIM*jnrC;
 585             j_coord_offsetD  = DIM*jnrD;
 586
 587             /* load j atom coordinates */
 588             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 589                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 590                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 591
 592             /* Calculate displacement vector */
 593             dx00             = _mm256_sub_pd(ix0,jx0);
 594             dy00             = _mm256_sub_pd(iy0,jy0);
 595             dz00             = _mm256_sub_pd(iz0,jz0);
 596             dx01             = _mm256_sub_pd(ix0,jx1);
 597             dy01             = _mm256_sub_pd(iy0,jy1);
 598             dz01             = _mm256_sub_pd(iz0,jz1);
 599             dx02             = _mm256_sub_pd(ix0,jx2);
 600             dy02             = _mm256_sub_pd(iy0,jy2);
 601             dz02             = _mm256_sub_pd(iz0,jz2);
 602             dx10             = _mm256_sub_pd(ix1,jx0);
 603             dy10             = _mm256_sub_pd(iy1,jy0);
 604             dz10             = _mm256_sub_pd(iz1,jz0);
 605             dx11             = _mm256_sub_pd(ix1,jx1);
 606             dy11             = _mm256_sub_pd(iy1,jy1);
 607             dz11             = _mm256_sub_pd(iz1,jz1);
 608             dx12             = _mm256_sub_pd(ix1,jx2);
 609             dy12             = _mm256_sub_pd(iy1,jy2);
 610             dz12             = _mm256_sub_pd(iz1,jz2);
 611             dx20             = _mm256_sub_pd(ix2,jx0);
 612             dy20             = _mm256_sub_pd(iy2,jy0);
 613             dz20             = _mm256_sub_pd(iz2,jz0);
 614             dx21             = _mm256_sub_pd(ix2,jx1);
 615             dy21             = _mm256_sub_pd(iy2,jy1);
 616             dz21             = _mm256_sub_pd(iz2,jz1);
 617             dx22             = _mm256_sub_pd(ix2,jx2);
 618             dy22             = _mm256_sub_pd(iy2,jy2);
 619             dz22             = _mm256_sub_pd(iz2,jz2);
 620
 621             /* Calculate squared distance and things based on it */
 622             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 623             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 624             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 625             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 626             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 627             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 628             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 629             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 630             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 631
 632             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 633             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
 634             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
 635             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 636             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 637             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 638             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 639             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 640             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 641
 642             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 643             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
 644             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
 645             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 646             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 647             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 648             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 649             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 650             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 651
 652             fjx0             = _mm256_setzero_pd();
 653             fjy0             = _mm256_setzero_pd();
 654             fjz0             = _mm256_setzero_pd();
 655             fjx1             = _mm256_setzero_pd();
 656             fjy1             = _mm256_setzero_pd();
 657             fjz1             = _mm256_setzero_pd();
 658             fjx2             = _mm256_setzero_pd();
 659             fjy2             = _mm256_setzero_pd();
 660             fjz2             = _mm256_setzero_pd();
 661
 662             /**************************
 663              * CALCULATE INTERACTIONS *
 664              **************************/
 665
 666             /* REACTION-FIELD ELECTROSTATICS */
 667             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 668             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 669
 670             /* LENNARD-JONES DISPERSION/REPULSION */
 671
 672             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 673             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 674             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 675             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 676             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 677
 678             /* Update potential sum for this i atom from the interaction with this j atom. */
 679             velec            = _mm256_andnot_pd(dummy_mask,velec);
 680             velecsum         = _mm256_add_pd(velecsum,velec);
 681             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 682             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 683
 684             fscal            = _mm256_add_pd(felec,fvdw);
 685
 686             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 687
 688             /* Calculate temporary vectorial force */
 689             tx               = _mm256_mul_pd(fscal,dx00);
 690             ty               = _mm256_mul_pd(fscal,dy00);
 691             tz               = _mm256_mul_pd(fscal,dz00);
 692
 693             /* Update vectorial force */
 694             fix0             = _mm256_add_pd(fix0,tx);
 695             fiy0             = _mm256_add_pd(fiy0,ty);
 696             fiz0             = _mm256_add_pd(fiz0,tz);
 697
 698             fjx0             = _mm256_add_pd(fjx0,tx);
 699             fjy0             = _mm256_add_pd(fjy0,ty);
 700             fjz0             = _mm256_add_pd(fjz0,tz);
 701
 702             /**************************
 703              * CALCULATE INTERACTIONS *
 704              **************************/
 705
 706             /* REACTION-FIELD ELECTROSTATICS */
 707             velec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
 708             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
 709
 710             /* Update potential sum for this i atom from the interaction with this j atom. */
 711             velec            = _mm256_andnot_pd(dummy_mask,velec);
 712             velecsum         = _mm256_add_pd(velecsum,velec);
 713
 714             fscal            = felec;
 715
 716             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 717
 718             /* Calculate temporary vectorial force */
 719             tx               = _mm256_mul_pd(fscal,dx01);
 720             ty               = _mm256_mul_pd(fscal,dy01);
 721             tz               = _mm256_mul_pd(fscal,dz01);
 722
 723             /* Update vectorial force */
 724             fix0             = _mm256_add_pd(fix0,tx);
 725             fiy0             = _mm256_add_pd(fiy0,ty);
 726             fiz0             = _mm256_add_pd(fiz0,tz);
 727
 728             fjx1             = _mm256_add_pd(fjx1,tx);
 729             fjy1             = _mm256_add_pd(fjy1,ty);
 730             fjz1             = _mm256_add_pd(fjz1,tz);
 731
 732             /**************************
 733              * CALCULATE INTERACTIONS *
 734              **************************/
 735
 736             /* REACTION-FIELD ELECTROSTATICS */
 737             velec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
 738             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
 739
 740             /* Update potential sum for this i atom from the interaction with this j atom. */
 741             velec            = _mm256_andnot_pd(dummy_mask,velec);
 742             velecsum         = _mm256_add_pd(velecsum,velec);
 743
 744             fscal            = felec;
 745
 746             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 747
 748             /* Calculate temporary vectorial force */
 749             tx               = _mm256_mul_pd(fscal,dx02);
 750             ty               = _mm256_mul_pd(fscal,dy02);
 751             tz               = _mm256_mul_pd(fscal,dz02);
 752
 753             /* Update vectorial force */
 754             fix0             = _mm256_add_pd(fix0,tx);
 755             fiy0             = _mm256_add_pd(fiy0,ty);
 756             fiz0             = _mm256_add_pd(fiz0,tz);
 757
 758             fjx2             = _mm256_add_pd(fjx2,tx);
 759             fjy2             = _mm256_add_pd(fjy2,ty);
 760             fjz2             = _mm256_add_pd(fjz2,tz);
 761
 762             /**************************
 763              * CALCULATE INTERACTIONS *
 764              **************************/
 765
 766             /* REACTION-FIELD ELECTROSTATICS */
 767             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 768             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 769
 770             /* Update potential sum for this i atom from the interaction with this j atom. */
 771             velec            = _mm256_andnot_pd(dummy_mask,velec);
 772             velecsum         = _mm256_add_pd(velecsum,velec);
 773
 774             fscal            = felec;
 775
 776             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 777
 778             /* Calculate temporary vectorial force */
 779             tx               = _mm256_mul_pd(fscal,dx10);
 780             ty               = _mm256_mul_pd(fscal,dy10);
 781             tz               = _mm256_mul_pd(fscal,dz10);
 782
 783             /* Update vectorial force */
 784             fix1             = _mm256_add_pd(fix1,tx);
 785             fiy1             = _mm256_add_pd(fiy1,ty);
 786             fiz1             = _mm256_add_pd(fiz1,tz);
 787
 788             fjx0             = _mm256_add_pd(fjx0,tx);
 789             fjy0             = _mm256_add_pd(fjy0,ty);
 790             fjz0             = _mm256_add_pd(fjz0,tz);
 791
 792             /**************************
 793              * CALCULATE INTERACTIONS *
 794              **************************/
 795
 796             /* REACTION-FIELD ELECTROSTATICS */
 797             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 798             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 799
 800             /* Update potential sum for this i atom from the interaction with this j atom. */
 801             velec            = _mm256_andnot_pd(dummy_mask,velec);
 802             velecsum         = _mm256_add_pd(velecsum,velec);
 803
 804             fscal            = felec;
 805
 806             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 807
 808             /* Calculate temporary vectorial force */
 809             tx               = _mm256_mul_pd(fscal,dx11);
 810             ty               = _mm256_mul_pd(fscal,dy11);
 811             tz               = _mm256_mul_pd(fscal,dz11);
 812
 813             /* Update vectorial force */
 814             fix1             = _mm256_add_pd(fix1,tx);
 815             fiy1             = _mm256_add_pd(fiy1,ty);
 816             fiz1             = _mm256_add_pd(fiz1,tz);
 817
 818             fjx1             = _mm256_add_pd(fjx1,tx);
 819             fjy1             = _mm256_add_pd(fjy1,ty);
 820             fjz1             = _mm256_add_pd(fjz1,tz);
 821
 822             /**************************
 823              * CALCULATE INTERACTIONS *
 824              **************************/
 825
 826             /* REACTION-FIELD ELECTROSTATICS */
 827             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 828             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 829
 830             /* Update potential sum for this i atom from the interaction with this j atom. */
 831             velec            = _mm256_andnot_pd(dummy_mask,velec);
 832             velecsum         = _mm256_add_pd(velecsum,velec);
 833
 834             fscal            = felec;
 835
 836             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 837
 838             /* Calculate temporary vectorial force */
 839             tx               = _mm256_mul_pd(fscal,dx12);
 840             ty               = _mm256_mul_pd(fscal,dy12);
 841             tz               = _mm256_mul_pd(fscal,dz12);
 842
 843             /* Update vectorial force */
 844             fix1             = _mm256_add_pd(fix1,tx);
 845             fiy1             = _mm256_add_pd(fiy1,ty);
 846             fiz1             = _mm256_add_pd(fiz1,tz);
 847
 848             fjx2             = _mm256_add_pd(fjx2,tx);
 849             fjy2             = _mm256_add_pd(fjy2,ty);
 850             fjz2             = _mm256_add_pd(fjz2,tz);
 851
 852             /**************************
 853              * CALCULATE INTERACTIONS *
 854              **************************/
 855
 856             /* REACTION-FIELD ELECTROSTATICS */
 857             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 858             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 859
 860             /* Update potential sum for this i atom from the interaction with this j atom. */
 861             velec            = _mm256_andnot_pd(dummy_mask,velec);
 862             velecsum         = _mm256_add_pd(velecsum,velec);
 863
 864             fscal            = felec;
 865
 866             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 867
 868             /* Calculate temporary vectorial force */
 869             tx               = _mm256_mul_pd(fscal,dx20);
 870             ty               = _mm256_mul_pd(fscal,dy20);
 871             tz               = _mm256_mul_pd(fscal,dz20);
 872
 873             /* Update vectorial force */
 874             fix2             = _mm256_add_pd(fix2,tx);
 875             fiy2             = _mm256_add_pd(fiy2,ty);
 876             fiz2             = _mm256_add_pd(fiz2,tz);
 877
 878             fjx0             = _mm256_add_pd(fjx0,tx);
 879             fjy0             = _mm256_add_pd(fjy0,ty);
 880             fjz0             = _mm256_add_pd(fjz0,tz);
 881
 882             /**************************
 883              * CALCULATE INTERACTIONS *
 884              **************************/
 885
 886             /* REACTION-FIELD ELECTROSTATICS */
 887             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 888             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 889
 890             /* Update potential sum for this i atom from the interaction with this j atom. */
 891             velec            = _mm256_andnot_pd(dummy_mask,velec);
 892             velecsum         = _mm256_add_pd(velecsum,velec);
 893
 894             fscal            = felec;
 895
 896             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 897
 898             /* Calculate temporary vectorial force */
 899             tx               = _mm256_mul_pd(fscal,dx21);
 900             ty               = _mm256_mul_pd(fscal,dy21);
 901             tz               = _mm256_mul_pd(fscal,dz21);
 902
 903             /* Update vectorial force */
 904             fix2             = _mm256_add_pd(fix2,tx);
 905             fiy2             = _mm256_add_pd(fiy2,ty);
 906             fiz2             = _mm256_add_pd(fiz2,tz);
 907
 908             fjx1             = _mm256_add_pd(fjx1,tx);
 909             fjy1             = _mm256_add_pd(fjy1,ty);
 910             fjz1             = _mm256_add_pd(fjz1,tz);
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             /* REACTION-FIELD ELECTROSTATICS */
 917             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
 918             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
 919
 920             /* Update potential sum for this i atom from the interaction with this j atom. */
 921             velec            = _mm256_andnot_pd(dummy_mask,velec);
 922             velecsum         = _mm256_add_pd(velecsum,velec);
 923
 924             fscal            = felec;
 925
 926             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 927
 928             /* Calculate temporary vectorial force */
 929             tx               = _mm256_mul_pd(fscal,dx22);
 930             ty               = _mm256_mul_pd(fscal,dy22);
 931             tz               = _mm256_mul_pd(fscal,dz22);
 932
 933             /* Update vectorial force */
 934             fix2             = _mm256_add_pd(fix2,tx);
 935             fiy2             = _mm256_add_pd(fiy2,ty);
 936             fiz2             = _mm256_add_pd(fiz2,tz);
 937
 938             fjx2             = _mm256_add_pd(fjx2,tx);
 939             fjy2             = _mm256_add_pd(fjy2,ty);
 940             fjz2             = _mm256_add_pd(fjz2,tz);
 941
 942             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 943             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 944             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 945             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 946
 947             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 948                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 949
 950             /* Inner loop uses 300 flops */
 951         }
 952
 953         /* End of innermost loop */
 954
 955         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 956                                                  f+i_coord_offset,fshift+i_shift_offset);
 957
 958         ggid                        = gid[iidx];
 959         /* Update potential energies */
 960         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 961         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 962
 963         /* Increment number of inner iterations */
 964         inneriter                  += j_index_end - j_index_start;
 965
 966         /* Outer loop uses 20 flops */
 967     }
 968
 969     /* Increment number of outer iterations */
 970     outeriter        += nri;
 971
 972     /* Update outer/inner flops */
 973
 974     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*300);
 975 }
 976 /*
 977  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_256_double
 978  * Electrostatics interaction: ReactionField
 979  * VdW interaction:            LennardJones
 980  * Geometry:                   Water3-Water3
 981  * Calculate force/pot:        Force
 982  */
 983 void
 984 nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_256_double
 985                     (t_nblist                    * gmx_restrict       nlist,
 986                      rvec                        * gmx_restrict          xx,
 987                      rvec                        * gmx_restrict          ff,
 988                      t_forcerec                  * gmx_restrict          fr,
 989                      t_mdatoms                   * gmx_restrict     mdatoms,
 990                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 991                      t_nrnb                      * gmx_restrict        nrnb)
 992 {
 993     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 994      * just 0 for non-waters.
 995      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 996      * jnr indices corresponding to data put in the four positions in the SIMD register.
 997      */
 998     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 999     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1000     int              jnrA,jnrB,jnrC,jnrD;
1001     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1002     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1003     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1004     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1005     real             rcutoff_scalar;
1006     real             *shiftvec,*fshift,*x,*f;
1007     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1008     real             scratch[4*DIM];
1009     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1010     real *           vdwioffsetptr0;
1011     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1012     real *           vdwioffsetptr1;
1013     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1014     real *           vdwioffsetptr2;
1015     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1016     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1017     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1018     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1019     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1020     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1021     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1022     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1023     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1024     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1025     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1026     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1027     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1028     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1029     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1030     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1031     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
1032     real             *charge;
1033     int              nvdwtype;
1034     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1035     int              *vdwtype;
1036     real             *vdwparam;
1037     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
1038     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
1039     __m256d          dummy_mask,cutoff_mask;
1040     __m128           tmpmask0,tmpmask1;
1041     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1042     __m256d          one     = _mm256_set1_pd(1.0);
1043     __m256d          two     = _mm256_set1_pd(2.0);
1044     x                = xx[0];
1045     f                = ff[0];
1046
1047     nri              = nlist->nri;
1048     iinr             = nlist->iinr;
1049     jindex           = nlist->jindex;
1050     jjnr             = nlist->jjnr;
1051     shiftidx         = nlist->shift;
1052     gid              = nlist->gid;
1053     shiftvec         = fr->shift_vec[0];
1054     fshift           = fr->fshift[0];
1055     facel            = _mm256_set1_pd(fr->epsfac);
1056     charge           = mdatoms->chargeA;
1057     krf              = _mm256_set1_pd(fr->ic->k_rf);
1058     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
1059     crf              = _mm256_set1_pd(fr->ic->c_rf);
1060     nvdwtype         = fr->ntype;
1061     vdwparam         = fr->nbfp;
1062     vdwtype          = mdatoms->typeA;
1063
1064     /* Setup water-specific parameters */
1065     inr              = nlist->iinr[0];
1066     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1067     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1068     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1069     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1070
1071     jq0              = _mm256_set1_pd(charge[inr+0]);
1072     jq1              = _mm256_set1_pd(charge[inr+1]);
1073     jq2              = _mm256_set1_pd(charge[inr+2]);
1074     vdwjidx0A        = 2*vdwtype[inr+0];
1075     qq00             = _mm256_mul_pd(iq0,jq0);
1076     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1077     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1078     qq01             = _mm256_mul_pd(iq0,jq1);
1079     qq02             = _mm256_mul_pd(iq0,jq2);
1080     qq10             = _mm256_mul_pd(iq1,jq0);
1081     qq11             = _mm256_mul_pd(iq1,jq1);
1082     qq12             = _mm256_mul_pd(iq1,jq2);
1083     qq20             = _mm256_mul_pd(iq2,jq0);
1084     qq21             = _mm256_mul_pd(iq2,jq1);
1085     qq22             = _mm256_mul_pd(iq2,jq2);
1086
1087     /* Avoid stupid compiler warnings */
1088     jnrA = jnrB = jnrC = jnrD = 0;
1089     j_coord_offsetA = 0;
1090     j_coord_offsetB = 0;
1091     j_coord_offsetC = 0;
1092     j_coord_offsetD = 0;
1093
1094     outeriter        = 0;
1095     inneriter        = 0;
1096
1097     for(iidx=0;iidx<4*DIM;iidx++)
1098     {
1099         scratch[iidx] = 0.0;
1100     }
1101
1102     /* Start outer loop over neighborlists */
1103     for(iidx=0; iidx<nri; iidx++)
1104     {
1105         /* Load shift vector for this list */
1106         i_shift_offset   = DIM*shiftidx[iidx];
1107
1108         /* Load limits for loop over neighbors */
1109         j_index_start    = jindex[iidx];
1110         j_index_end      = jindex[iidx+1];
1111
1112         /* Get outer coordinate index */
1113         inr              = iinr[iidx];
1114         i_coord_offset   = DIM*inr;
1115
1116         /* Load i particle coords and add shift vector */
1117         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1118                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1119
1120         fix0             = _mm256_setzero_pd();
1121         fiy0             = _mm256_setzero_pd();
1122         fiz0             = _mm256_setzero_pd();
1123         fix1             = _mm256_setzero_pd();
1124         fiy1             = _mm256_setzero_pd();
1125         fiz1             = _mm256_setzero_pd();
1126         fix2             = _mm256_setzero_pd();
1127         fiy2             = _mm256_setzero_pd();
1128         fiz2             = _mm256_setzero_pd();
1129
1130         /* Start inner kernel loop */
1131         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1132         {
1133
1134             /* Get j neighbor index, and coordinate index */
1135             jnrA             = jjnr[jidx];
1136             jnrB             = jjnr[jidx+1];
1137             jnrC             = jjnr[jidx+2];
1138             jnrD             = jjnr[jidx+3];
1139             j_coord_offsetA  = DIM*jnrA;
1140             j_coord_offsetB  = DIM*jnrB;
1141             j_coord_offsetC  = DIM*jnrC;
1142             j_coord_offsetD  = DIM*jnrD;
1143
1144             /* load j atom coordinates */
1145             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1146                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1147                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1148
1149             /* Calculate displacement vector */
1150             dx00             = _mm256_sub_pd(ix0,jx0);
1151             dy00             = _mm256_sub_pd(iy0,jy0);
1152             dz00             = _mm256_sub_pd(iz0,jz0);
1153             dx01             = _mm256_sub_pd(ix0,jx1);
1154             dy01             = _mm256_sub_pd(iy0,jy1);
1155             dz01             = _mm256_sub_pd(iz0,jz1);
1156             dx02             = _mm256_sub_pd(ix0,jx2);
1157             dy02             = _mm256_sub_pd(iy0,jy2);
1158             dz02             = _mm256_sub_pd(iz0,jz2);
1159             dx10             = _mm256_sub_pd(ix1,jx0);
1160             dy10             = _mm256_sub_pd(iy1,jy0);
1161             dz10             = _mm256_sub_pd(iz1,jz0);
1162             dx11             = _mm256_sub_pd(ix1,jx1);
1163             dy11             = _mm256_sub_pd(iy1,jy1);
1164             dz11             = _mm256_sub_pd(iz1,jz1);
1165             dx12             = _mm256_sub_pd(ix1,jx2);
1166             dy12             = _mm256_sub_pd(iy1,jy2);
1167             dz12             = _mm256_sub_pd(iz1,jz2);
1168             dx20             = _mm256_sub_pd(ix2,jx0);
1169             dy20             = _mm256_sub_pd(iy2,jy0);
1170             dz20             = _mm256_sub_pd(iz2,jz0);
1171             dx21             = _mm256_sub_pd(ix2,jx1);
1172             dy21             = _mm256_sub_pd(iy2,jy1);
1173             dz21             = _mm256_sub_pd(iz2,jz1);
1174             dx22             = _mm256_sub_pd(ix2,jx2);
1175             dy22             = _mm256_sub_pd(iy2,jy2);
1176             dz22             = _mm256_sub_pd(iz2,jz2);
1177
1178             /* Calculate squared distance and things based on it */
1179             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1180             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1181             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1182             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1183             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1184             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1185             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1186             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1187             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1188
1189             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1190             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
1191             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
1192             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1193             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1194             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1195             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1196             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1197             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1198
1199             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
1200             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
1201             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
1202             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1203             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1204             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1205             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1206             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1207             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1208
1209             fjx0             = _mm256_setzero_pd();
1210             fjy0             = _mm256_setzero_pd();
1211             fjz0             = _mm256_setzero_pd();
1212             fjx1             = _mm256_setzero_pd();
1213             fjy1             = _mm256_setzero_pd();
1214             fjz1             = _mm256_setzero_pd();
1215             fjx2             = _mm256_setzero_pd();
1216             fjy2             = _mm256_setzero_pd();
1217             fjz2             = _mm256_setzero_pd();
1218
1219             /**************************
1220              * CALCULATE INTERACTIONS *
1221              **************************/
1222
1223             /* REACTION-FIELD ELECTROSTATICS */
1224             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1225
1226             /* LENNARD-JONES DISPERSION/REPULSION */
1227
1228             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1229             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1230
1231             fscal            = _mm256_add_pd(felec,fvdw);
1232
1233             /* Calculate temporary vectorial force */
1234             tx               = _mm256_mul_pd(fscal,dx00);
1235             ty               = _mm256_mul_pd(fscal,dy00);
1236             tz               = _mm256_mul_pd(fscal,dz00);
1237
1238             /* Update vectorial force */
1239             fix0             = _mm256_add_pd(fix0,tx);
1240             fiy0             = _mm256_add_pd(fiy0,ty);
1241             fiz0             = _mm256_add_pd(fiz0,tz);
1242
1243             fjx0             = _mm256_add_pd(fjx0,tx);
1244             fjy0             = _mm256_add_pd(fjy0,ty);
1245             fjz0             = _mm256_add_pd(fjz0,tz);
1246
1247             /**************************
1248              * CALCULATE INTERACTIONS *
1249              **************************/
1250
1251             /* REACTION-FIELD ELECTROSTATICS */
1252             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1253
1254             fscal            = felec;
1255
1256             /* Calculate temporary vectorial force */
1257             tx               = _mm256_mul_pd(fscal,dx01);
1258             ty               = _mm256_mul_pd(fscal,dy01);
1259             tz               = _mm256_mul_pd(fscal,dz01);
1260
1261             /* Update vectorial force */
1262             fix0             = _mm256_add_pd(fix0,tx);
1263             fiy0             = _mm256_add_pd(fiy0,ty);
1264             fiz0             = _mm256_add_pd(fiz0,tz);
1265
1266             fjx1             = _mm256_add_pd(fjx1,tx);
1267             fjy1             = _mm256_add_pd(fjy1,ty);
1268             fjz1             = _mm256_add_pd(fjz1,tz);
1269
1270             /**************************
1271              * CALCULATE INTERACTIONS *
1272              **************************/
1273
1274             /* REACTION-FIELD ELECTROSTATICS */
1275             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1276
1277             fscal            = felec;
1278
1279             /* Calculate temporary vectorial force */
1280             tx               = _mm256_mul_pd(fscal,dx02);
1281             ty               = _mm256_mul_pd(fscal,dy02);
1282             tz               = _mm256_mul_pd(fscal,dz02);
1283
1284             /* Update vectorial force */
1285             fix0             = _mm256_add_pd(fix0,tx);
1286             fiy0             = _mm256_add_pd(fiy0,ty);
1287             fiz0             = _mm256_add_pd(fiz0,tz);
1288
1289             fjx2             = _mm256_add_pd(fjx2,tx);
1290             fjy2             = _mm256_add_pd(fjy2,ty);
1291             fjz2             = _mm256_add_pd(fjz2,tz);
1292
1293             /**************************
1294              * CALCULATE INTERACTIONS *
1295              **************************/
1296
1297             /* REACTION-FIELD ELECTROSTATICS */
1298             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1299
1300             fscal            = felec;
1301
1302             /* Calculate temporary vectorial force */
1303             tx               = _mm256_mul_pd(fscal,dx10);
1304             ty               = _mm256_mul_pd(fscal,dy10);
1305             tz               = _mm256_mul_pd(fscal,dz10);
1306
1307             /* Update vectorial force */
1308             fix1             = _mm256_add_pd(fix1,tx);
1309             fiy1             = _mm256_add_pd(fiy1,ty);
1310             fiz1             = _mm256_add_pd(fiz1,tz);
1311
1312             fjx0             = _mm256_add_pd(fjx0,tx);
1313             fjy0             = _mm256_add_pd(fjy0,ty);
1314             fjz0             = _mm256_add_pd(fjz0,tz);
1315
1316             /**************************
1317              * CALCULATE INTERACTIONS *
1318              **************************/
1319
1320             /* REACTION-FIELD ELECTROSTATICS */
1321             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1322
1323             fscal            = felec;
1324
1325             /* Calculate temporary vectorial force */
1326             tx               = _mm256_mul_pd(fscal,dx11);
1327             ty               = _mm256_mul_pd(fscal,dy11);
1328             tz               = _mm256_mul_pd(fscal,dz11);
1329
1330             /* Update vectorial force */
1331             fix1             = _mm256_add_pd(fix1,tx);
1332             fiy1             = _mm256_add_pd(fiy1,ty);
1333             fiz1             = _mm256_add_pd(fiz1,tz);
1334
1335             fjx1             = _mm256_add_pd(fjx1,tx);
1336             fjy1             = _mm256_add_pd(fjy1,ty);
1337             fjz1             = _mm256_add_pd(fjz1,tz);
1338
1339             /**************************
1340              * CALCULATE INTERACTIONS *
1341              **************************/
1342
1343             /* REACTION-FIELD ELECTROSTATICS */
1344             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1345
1346             fscal            = felec;
1347
1348             /* Calculate temporary vectorial force */
1349             tx               = _mm256_mul_pd(fscal,dx12);
1350             ty               = _mm256_mul_pd(fscal,dy12);
1351             tz               = _mm256_mul_pd(fscal,dz12);
1352
1353             /* Update vectorial force */
1354             fix1             = _mm256_add_pd(fix1,tx);
1355             fiy1             = _mm256_add_pd(fiy1,ty);
1356             fiz1             = _mm256_add_pd(fiz1,tz);
1357
1358             fjx2             = _mm256_add_pd(fjx2,tx);
1359             fjy2             = _mm256_add_pd(fjy2,ty);
1360             fjz2             = _mm256_add_pd(fjz2,tz);
1361
1362             /**************************
1363              * CALCULATE INTERACTIONS *
1364              **************************/
1365
1366             /* REACTION-FIELD ELECTROSTATICS */
1367             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1368
1369             fscal            = felec;
1370
1371             /* Calculate temporary vectorial force */
1372             tx               = _mm256_mul_pd(fscal,dx20);
1373             ty               = _mm256_mul_pd(fscal,dy20);
1374             tz               = _mm256_mul_pd(fscal,dz20);
1375
1376             /* Update vectorial force */
1377             fix2             = _mm256_add_pd(fix2,tx);
1378             fiy2             = _mm256_add_pd(fiy2,ty);
1379             fiz2             = _mm256_add_pd(fiz2,tz);
1380
1381             fjx0             = _mm256_add_pd(fjx0,tx);
1382             fjy0             = _mm256_add_pd(fjy0,ty);
1383             fjz0             = _mm256_add_pd(fjz0,tz);
1384
1385             /**************************
1386              * CALCULATE INTERACTIONS *
1387              **************************/
1388
1389             /* REACTION-FIELD ELECTROSTATICS */
1390             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1391
1392             fscal            = felec;
1393
1394             /* Calculate temporary vectorial force */
1395             tx               = _mm256_mul_pd(fscal,dx21);
1396             ty               = _mm256_mul_pd(fscal,dy21);
1397             tz               = _mm256_mul_pd(fscal,dz21);
1398
1399             /* Update vectorial force */
1400             fix2             = _mm256_add_pd(fix2,tx);
1401             fiy2             = _mm256_add_pd(fiy2,ty);
1402             fiz2             = _mm256_add_pd(fiz2,tz);
1403
1404             fjx1             = _mm256_add_pd(fjx1,tx);
1405             fjy1             = _mm256_add_pd(fjy1,ty);
1406             fjz1             = _mm256_add_pd(fjz1,tz);
1407
1408             /**************************
1409              * CALCULATE INTERACTIONS *
1410              **************************/
1411
1412             /* REACTION-FIELD ELECTROSTATICS */
1413             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1414
1415             fscal            = felec;
1416
1417             /* Calculate temporary vectorial force */
1418             tx               = _mm256_mul_pd(fscal,dx22);
1419             ty               = _mm256_mul_pd(fscal,dy22);
1420             tz               = _mm256_mul_pd(fscal,dz22);
1421
1422             /* Update vectorial force */
1423             fix2             = _mm256_add_pd(fix2,tx);
1424             fiy2             = _mm256_add_pd(fiy2,ty);
1425             fiz2             = _mm256_add_pd(fiz2,tz);
1426
1427             fjx2             = _mm256_add_pd(fjx2,tx);
1428             fjy2             = _mm256_add_pd(fjy2,ty);
1429             fjz2             = _mm256_add_pd(fjz2,tz);
1430
1431             fjptrA             = f+j_coord_offsetA;
1432             fjptrB             = f+j_coord_offsetB;
1433             fjptrC             = f+j_coord_offsetC;
1434             fjptrD             = f+j_coord_offsetD;
1435
1436             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1437                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1438
1439             /* Inner loop uses 250 flops */
1440         }
1441
1442         if(jidx<j_index_end)
1443         {
1444
1445             /* Get j neighbor index, and coordinate index */
1446             jnrlistA         = jjnr[jidx];
1447             jnrlistB         = jjnr[jidx+1];
1448             jnrlistC         = jjnr[jidx+2];
1449             jnrlistD         = jjnr[jidx+3];
1450             /* Sign of each element will be negative for non-real atoms.
1451              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1452              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1453              */
1454             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1455
1456             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1457             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1458             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1459
1460             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1461             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1462             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1463             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1464             j_coord_offsetA  = DIM*jnrA;
1465             j_coord_offsetB  = DIM*jnrB;
1466             j_coord_offsetC  = DIM*jnrC;
1467             j_coord_offsetD  = DIM*jnrD;
1468
1469             /* load j atom coordinates */
1470             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1471                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1472                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1473
1474             /* Calculate displacement vector */
1475             dx00             = _mm256_sub_pd(ix0,jx0);
1476             dy00             = _mm256_sub_pd(iy0,jy0);
1477             dz00             = _mm256_sub_pd(iz0,jz0);
1478             dx01             = _mm256_sub_pd(ix0,jx1);
1479             dy01             = _mm256_sub_pd(iy0,jy1);
1480             dz01             = _mm256_sub_pd(iz0,jz1);
1481             dx02             = _mm256_sub_pd(ix0,jx2);
1482             dy02             = _mm256_sub_pd(iy0,jy2);
1483             dz02             = _mm256_sub_pd(iz0,jz2);
1484             dx10             = _mm256_sub_pd(ix1,jx0);
1485             dy10             = _mm256_sub_pd(iy1,jy0);
1486             dz10             = _mm256_sub_pd(iz1,jz0);
1487             dx11             = _mm256_sub_pd(ix1,jx1);
1488             dy11             = _mm256_sub_pd(iy1,jy1);
1489             dz11             = _mm256_sub_pd(iz1,jz1);
1490             dx12             = _mm256_sub_pd(ix1,jx2);
1491             dy12             = _mm256_sub_pd(iy1,jy2);
1492             dz12             = _mm256_sub_pd(iz1,jz2);
1493             dx20             = _mm256_sub_pd(ix2,jx0);
1494             dy20             = _mm256_sub_pd(iy2,jy0);
1495             dz20             = _mm256_sub_pd(iz2,jz0);
1496             dx21             = _mm256_sub_pd(ix2,jx1);
1497             dy21             = _mm256_sub_pd(iy2,jy1);
1498             dz21             = _mm256_sub_pd(iz2,jz1);
1499             dx22             = _mm256_sub_pd(ix2,jx2);
1500             dy22             = _mm256_sub_pd(iy2,jy2);
1501             dz22             = _mm256_sub_pd(iz2,jz2);
1502
1503             /* Calculate squared distance and things based on it */
1504             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1505             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1506             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1507             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1508             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1509             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1510             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1511             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1512             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1513
1514             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1515             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
1516             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
1517             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1518             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1519             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1520             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1521             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1522             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1523
1524             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
1525             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
1526             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
1527             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1528             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1529             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1530             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1531             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1532             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1533
1534             fjx0             = _mm256_setzero_pd();
1535             fjy0             = _mm256_setzero_pd();
1536             fjz0             = _mm256_setzero_pd();
1537             fjx1             = _mm256_setzero_pd();
1538             fjy1             = _mm256_setzero_pd();
1539             fjz1             = _mm256_setzero_pd();
1540             fjx2             = _mm256_setzero_pd();
1541             fjy2             = _mm256_setzero_pd();
1542             fjz2             = _mm256_setzero_pd();
1543
1544             /**************************
1545              * CALCULATE INTERACTIONS *
1546              **************************/
1547
1548             /* REACTION-FIELD ELECTROSTATICS */
1549             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1550
1551             /* LENNARD-JONES DISPERSION/REPULSION */
1552
1553             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1554             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1555
1556             fscal            = _mm256_add_pd(felec,fvdw);
1557
1558             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1559
1560             /* Calculate temporary vectorial force */
1561             tx               = _mm256_mul_pd(fscal,dx00);
1562             ty               = _mm256_mul_pd(fscal,dy00);
1563             tz               = _mm256_mul_pd(fscal,dz00);
1564
1565             /* Update vectorial force */
1566             fix0             = _mm256_add_pd(fix0,tx);
1567             fiy0             = _mm256_add_pd(fiy0,ty);
1568             fiz0             = _mm256_add_pd(fiz0,tz);
1569
1570             fjx0             = _mm256_add_pd(fjx0,tx);
1571             fjy0             = _mm256_add_pd(fjy0,ty);
1572             fjz0             = _mm256_add_pd(fjz0,tz);
1573
1574             /**************************
1575              * CALCULATE INTERACTIONS *
1576              **************************/
1577
1578             /* REACTION-FIELD ELECTROSTATICS */
1579             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1580
1581             fscal            = felec;
1582
1583             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1584
1585             /* Calculate temporary vectorial force */
1586             tx               = _mm256_mul_pd(fscal,dx01);
1587             ty               = _mm256_mul_pd(fscal,dy01);
1588             tz               = _mm256_mul_pd(fscal,dz01);
1589
1590             /* Update vectorial force */
1591             fix0             = _mm256_add_pd(fix0,tx);
1592             fiy0             = _mm256_add_pd(fiy0,ty);
1593             fiz0             = _mm256_add_pd(fiz0,tz);
1594
1595             fjx1             = _mm256_add_pd(fjx1,tx);
1596             fjy1             = _mm256_add_pd(fjy1,ty);
1597             fjz1             = _mm256_add_pd(fjz1,tz);
1598
1599             /**************************
1600              * CALCULATE INTERACTIONS *
1601              **************************/
1602
1603             /* REACTION-FIELD ELECTROSTATICS */
1604             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1605
1606             fscal            = felec;
1607
1608             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1609
1610             /* Calculate temporary vectorial force */
1611             tx               = _mm256_mul_pd(fscal,dx02);
1612             ty               = _mm256_mul_pd(fscal,dy02);
1613             tz               = _mm256_mul_pd(fscal,dz02);
1614
1615             /* Update vectorial force */
1616             fix0             = _mm256_add_pd(fix0,tx);
1617             fiy0             = _mm256_add_pd(fiy0,ty);
1618             fiz0             = _mm256_add_pd(fiz0,tz);
1619
1620             fjx2             = _mm256_add_pd(fjx2,tx);
1621             fjy2             = _mm256_add_pd(fjy2,ty);
1622             fjz2             = _mm256_add_pd(fjz2,tz);
1623
1624             /**************************
1625              * CALCULATE INTERACTIONS *
1626              **************************/
1627
1628             /* REACTION-FIELD ELECTROSTATICS */
1629             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1630
1631             fscal            = felec;
1632
1633             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1634
1635             /* Calculate temporary vectorial force */
1636             tx               = _mm256_mul_pd(fscal,dx10);
1637             ty               = _mm256_mul_pd(fscal,dy10);
1638             tz               = _mm256_mul_pd(fscal,dz10);
1639
1640             /* Update vectorial force */
1641             fix1             = _mm256_add_pd(fix1,tx);
1642             fiy1             = _mm256_add_pd(fiy1,ty);
1643             fiz1             = _mm256_add_pd(fiz1,tz);
1644
1645             fjx0             = _mm256_add_pd(fjx0,tx);
1646             fjy0             = _mm256_add_pd(fjy0,ty);
1647             fjz0             = _mm256_add_pd(fjz0,tz);
1648
1649             /**************************
1650              * CALCULATE INTERACTIONS *
1651              **************************/
1652
1653             /* REACTION-FIELD ELECTROSTATICS */
1654             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1655
1656             fscal            = felec;
1657
1658             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1659
1660             /* Calculate temporary vectorial force */
1661             tx               = _mm256_mul_pd(fscal,dx11);
1662             ty               = _mm256_mul_pd(fscal,dy11);
1663             tz               = _mm256_mul_pd(fscal,dz11);
1664
1665             /* Update vectorial force */
1666             fix1             = _mm256_add_pd(fix1,tx);
1667             fiy1             = _mm256_add_pd(fiy1,ty);
1668             fiz1             = _mm256_add_pd(fiz1,tz);
1669
1670             fjx1             = _mm256_add_pd(fjx1,tx);
1671             fjy1             = _mm256_add_pd(fjy1,ty);
1672             fjz1             = _mm256_add_pd(fjz1,tz);
1673
1674             /**************************
1675              * CALCULATE INTERACTIONS *
1676              **************************/
1677
1678             /* REACTION-FIELD ELECTROSTATICS */
1679             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1680
1681             fscal            = felec;
1682
1683             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1684
1685             /* Calculate temporary vectorial force */
1686             tx               = _mm256_mul_pd(fscal,dx12);
1687             ty               = _mm256_mul_pd(fscal,dy12);
1688             tz               = _mm256_mul_pd(fscal,dz12);
1689
1690             /* Update vectorial force */
1691             fix1             = _mm256_add_pd(fix1,tx);
1692             fiy1             = _mm256_add_pd(fiy1,ty);
1693             fiz1             = _mm256_add_pd(fiz1,tz);
1694
1695             fjx2             = _mm256_add_pd(fjx2,tx);
1696             fjy2             = _mm256_add_pd(fjy2,ty);
1697             fjz2             = _mm256_add_pd(fjz2,tz);
1698
1699             /**************************
1700              * CALCULATE INTERACTIONS *
1701              **************************/
1702
1703             /* REACTION-FIELD ELECTROSTATICS */
1704             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1705
1706             fscal            = felec;
1707
1708             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1709
1710             /* Calculate temporary vectorial force */
1711             tx               = _mm256_mul_pd(fscal,dx20);
1712             ty               = _mm256_mul_pd(fscal,dy20);
1713             tz               = _mm256_mul_pd(fscal,dz20);
1714
1715             /* Update vectorial force */
1716             fix2             = _mm256_add_pd(fix2,tx);
1717             fiy2             = _mm256_add_pd(fiy2,ty);
1718             fiz2             = _mm256_add_pd(fiz2,tz);
1719
1720             fjx0             = _mm256_add_pd(fjx0,tx);
1721             fjy0             = _mm256_add_pd(fjy0,ty);
1722             fjz0             = _mm256_add_pd(fjz0,tz);
1723
1724             /**************************
1725              * CALCULATE INTERACTIONS *
1726              **************************/
1727
1728             /* REACTION-FIELD ELECTROSTATICS */
1729             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1730
1731             fscal            = felec;
1732
1733             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1734
1735             /* Calculate temporary vectorial force */
1736             tx               = _mm256_mul_pd(fscal,dx21);
1737             ty               = _mm256_mul_pd(fscal,dy21);
1738             tz               = _mm256_mul_pd(fscal,dz21);
1739
1740             /* Update vectorial force */
1741             fix2             = _mm256_add_pd(fix2,tx);
1742             fiy2             = _mm256_add_pd(fiy2,ty);
1743             fiz2             = _mm256_add_pd(fiz2,tz);
1744
1745             fjx1             = _mm256_add_pd(fjx1,tx);
1746             fjy1             = _mm256_add_pd(fjy1,ty);
1747             fjz1             = _mm256_add_pd(fjz1,tz);
1748
1749             /**************************
1750              * CALCULATE INTERACTIONS *
1751              **************************/
1752
1753             /* REACTION-FIELD ELECTROSTATICS */
1754             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1755
1756             fscal            = felec;
1757
1758             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1759
1760             /* Calculate temporary vectorial force */
1761             tx               = _mm256_mul_pd(fscal,dx22);
1762             ty               = _mm256_mul_pd(fscal,dy22);
1763             tz               = _mm256_mul_pd(fscal,dz22);
1764
1765             /* Update vectorial force */
1766             fix2             = _mm256_add_pd(fix2,tx);
1767             fiy2             = _mm256_add_pd(fiy2,ty);
1768             fiz2             = _mm256_add_pd(fiz2,tz);
1769
1770             fjx2             = _mm256_add_pd(fjx2,tx);
1771             fjy2             = _mm256_add_pd(fjy2,ty);
1772             fjz2             = _mm256_add_pd(fjz2,tz);
1773
1774             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1775             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1776             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1777             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1778
1779             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1780                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1781
1782             /* Inner loop uses 250 flops */
1783         }
1784
1785         /* End of innermost loop */
1786
1787         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1788                                                  f+i_coord_offset,fshift+i_shift_offset);
1789
1790         /* Increment number of inner iterations */
1791         inneriter                  += j_index_end - j_index_start;
1792
1793         /* Outer loop uses 18 flops */
1794     }
1795
1796     /* Increment number of outer iterations */
1797     outeriter        += nri;
1798
1799     /* Update outer/inner flops */
1800
1801     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);
1802 }