src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwLJ_GeomW3W3_avx_256_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_double.h"
  34 #include "kernelutil_x86_avx_256_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_avx_256_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water3-Water3
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_avx_256_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  63     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  64     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  65     real             rcutoff_scalar;
  66     real             *shiftvec,*fshift,*x,*f;
  67     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  68     real             scratch[4*DIM];
  69     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  70     real *           vdwioffsetptr0;
  71     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     real *           vdwioffsetptr1;
  73     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     real *           vdwioffsetptr2;
  75     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  77     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  79     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  81     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  83     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  84     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  85     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  86     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  87     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  88     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  89     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  90     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  91     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  98     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  99     __m256d          dummy_mask,cutoff_mask;
 100     __m128           tmpmask0,tmpmask1;
 101     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 102     __m256d          one     = _mm256_set1_pd(1.0);
 103     __m256d          two     = _mm256_set1_pd(2.0);
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     facel            = _mm256_set1_pd(fr->epsfac);
 116     charge           = mdatoms->chargeA;
 117     krf              = _mm256_set1_pd(fr->ic->k_rf);
 118     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 119     crf              = _mm256_set1_pd(fr->ic->c_rf);
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 127     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 128     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 129     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 130
 131     jq0              = _mm256_set1_pd(charge[inr+0]);
 132     jq1              = _mm256_set1_pd(charge[inr+1]);
 133     jq2              = _mm256_set1_pd(charge[inr+2]);
 134     vdwjidx0A        = 2*vdwtype[inr+0];
 135     qq00             = _mm256_mul_pd(iq0,jq0);
 136     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
 137     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
 138     qq01             = _mm256_mul_pd(iq0,jq1);
 139     qq02             = _mm256_mul_pd(iq0,jq2);
 140     qq10             = _mm256_mul_pd(iq1,jq0);
 141     qq11             = _mm256_mul_pd(iq1,jq1);
 142     qq12             = _mm256_mul_pd(iq1,jq2);
 143     qq20             = _mm256_mul_pd(iq2,jq0);
 144     qq21             = _mm256_mul_pd(iq2,jq1);
 145     qq22             = _mm256_mul_pd(iq2,jq2);
 146
 147     /* Avoid stupid compiler warnings */
 148     jnrA = jnrB = jnrC = jnrD = 0;
 149     j_coord_offsetA = 0;
 150     j_coord_offsetB = 0;
 151     j_coord_offsetC = 0;
 152     j_coord_offsetD = 0;
 153
 154     outeriter        = 0;
 155     inneriter        = 0;
 156
 157     for(iidx=0;iidx<4*DIM;iidx++)
 158     {
 159         scratch[iidx] = 0.0;
 160     }
 161
 162     /* Start outer loop over neighborlists */
 163     for(iidx=0; iidx<nri; iidx++)
 164     {
 165         /* Load shift vector for this list */
 166         i_shift_offset   = DIM*shiftidx[iidx];
 167
 168         /* Load limits for loop over neighbors */
 169         j_index_start    = jindex[iidx];
 170         j_index_end      = jindex[iidx+1];
 171
 172         /* Get outer coordinate index */
 173         inr              = iinr[iidx];
 174         i_coord_offset   = DIM*inr;
 175
 176         /* Load i particle coords and add shift vector */
 177         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 178                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 179
 180         fix0             = _mm256_setzero_pd();
 181         fiy0             = _mm256_setzero_pd();
 182         fiz0             = _mm256_setzero_pd();
 183         fix1             = _mm256_setzero_pd();
 184         fiy1             = _mm256_setzero_pd();
 185         fiz1             = _mm256_setzero_pd();
 186         fix2             = _mm256_setzero_pd();
 187         fiy2             = _mm256_setzero_pd();
 188         fiz2             = _mm256_setzero_pd();
 189
 190         /* Reset potential sums */
 191         velecsum         = _mm256_setzero_pd();
 192         vvdwsum          = _mm256_setzero_pd();
 193
 194         /* Start inner kernel loop */
 195         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 196         {
 197
 198             /* Get j neighbor index, and coordinate index */
 199             jnrA             = jjnr[jidx];
 200             jnrB             = jjnr[jidx+1];
 201             jnrC             = jjnr[jidx+2];
 202             jnrD             = jjnr[jidx+3];
 203             j_coord_offsetA  = DIM*jnrA;
 204             j_coord_offsetB  = DIM*jnrB;
 205             j_coord_offsetC  = DIM*jnrC;
 206             j_coord_offsetD  = DIM*jnrD;
 207
 208             /* load j atom coordinates */
 209             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 210                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 211                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 212
 213             /* Calculate displacement vector */
 214             dx00             = _mm256_sub_pd(ix0,jx0);
 215             dy00             = _mm256_sub_pd(iy0,jy0);
 216             dz00             = _mm256_sub_pd(iz0,jz0);
 217             dx01             = _mm256_sub_pd(ix0,jx1);
 218             dy01             = _mm256_sub_pd(iy0,jy1);
 219             dz01             = _mm256_sub_pd(iz0,jz1);
 220             dx02             = _mm256_sub_pd(ix0,jx2);
 221             dy02             = _mm256_sub_pd(iy0,jy2);
 222             dz02             = _mm256_sub_pd(iz0,jz2);
 223             dx10             = _mm256_sub_pd(ix1,jx0);
 224             dy10             = _mm256_sub_pd(iy1,jy0);
 225             dz10             = _mm256_sub_pd(iz1,jz0);
 226             dx11             = _mm256_sub_pd(ix1,jx1);
 227             dy11             = _mm256_sub_pd(iy1,jy1);
 228             dz11             = _mm256_sub_pd(iz1,jz1);
 229             dx12             = _mm256_sub_pd(ix1,jx2);
 230             dy12             = _mm256_sub_pd(iy1,jy2);
 231             dz12             = _mm256_sub_pd(iz1,jz2);
 232             dx20             = _mm256_sub_pd(ix2,jx0);
 233             dy20             = _mm256_sub_pd(iy2,jy0);
 234             dz20             = _mm256_sub_pd(iz2,jz0);
 235             dx21             = _mm256_sub_pd(ix2,jx1);
 236             dy21             = _mm256_sub_pd(iy2,jy1);
 237             dz21             = _mm256_sub_pd(iz2,jz1);
 238             dx22             = _mm256_sub_pd(ix2,jx2);
 239             dy22             = _mm256_sub_pd(iy2,jy2);
 240             dz22             = _mm256_sub_pd(iz2,jz2);
 241
 242             /* Calculate squared distance and things based on it */
 243             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 244             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 245             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 246             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 247             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 248             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 249             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 250             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 251             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 252
 253             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 254             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
 255             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
 256             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 257             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 258             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 259             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 260             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 261             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 262
 263             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 264             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
 265             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
 266             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 267             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 268             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 269             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 270             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 271             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 272
 273             fjx0             = _mm256_setzero_pd();
 274             fjy0             = _mm256_setzero_pd();
 275             fjz0             = _mm256_setzero_pd();
 276             fjx1             = _mm256_setzero_pd();
 277             fjy1             = _mm256_setzero_pd();
 278             fjz1             = _mm256_setzero_pd();
 279             fjx2             = _mm256_setzero_pd();
 280             fjy2             = _mm256_setzero_pd();
 281             fjz2             = _mm256_setzero_pd();
 282
 283             /**************************
 284              * CALCULATE INTERACTIONS *
 285              **************************/
 286
 287             /* REACTION-FIELD ELECTROSTATICS */
 288             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 289             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 290
 291             /* LENNARD-JONES DISPERSION/REPULSION */
 292
 293             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 294             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 295             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 296             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 297             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 298
 299             /* Update potential sum for this i atom from the interaction with this j atom. */
 300             velecsum         = _mm256_add_pd(velecsum,velec);
 301             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 302
 303             fscal            = _mm256_add_pd(felec,fvdw);
 304
 305             /* Calculate temporary vectorial force */
 306             tx               = _mm256_mul_pd(fscal,dx00);
 307             ty               = _mm256_mul_pd(fscal,dy00);
 308             tz               = _mm256_mul_pd(fscal,dz00);
 309
 310             /* Update vectorial force */
 311             fix0             = _mm256_add_pd(fix0,tx);
 312             fiy0             = _mm256_add_pd(fiy0,ty);
 313             fiz0             = _mm256_add_pd(fiz0,tz);
 314
 315             fjx0             = _mm256_add_pd(fjx0,tx);
 316             fjy0             = _mm256_add_pd(fjy0,ty);
 317             fjz0             = _mm256_add_pd(fjz0,tz);
 318
 319             /**************************
 320              * CALCULATE INTERACTIONS *
 321              **************************/
 322
 323             /* REACTION-FIELD ELECTROSTATICS */
 324             velec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
 325             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
 326
 327             /* Update potential sum for this i atom from the interaction with this j atom. */
 328             velecsum         = _mm256_add_pd(velecsum,velec);
 329
 330             fscal            = felec;
 331
 332             /* Calculate temporary vectorial force */
 333             tx               = _mm256_mul_pd(fscal,dx01);
 334             ty               = _mm256_mul_pd(fscal,dy01);
 335             tz               = _mm256_mul_pd(fscal,dz01);
 336
 337             /* Update vectorial force */
 338             fix0             = _mm256_add_pd(fix0,tx);
 339             fiy0             = _mm256_add_pd(fiy0,ty);
 340             fiz0             = _mm256_add_pd(fiz0,tz);
 341
 342             fjx1             = _mm256_add_pd(fjx1,tx);
 343             fjy1             = _mm256_add_pd(fjy1,ty);
 344             fjz1             = _mm256_add_pd(fjz1,tz);
 345
 346             /**************************
 347              * CALCULATE INTERACTIONS *
 348              **************************/
 349
 350             /* REACTION-FIELD ELECTROSTATICS */
 351             velec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
 352             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
 353
 354             /* Update potential sum for this i atom from the interaction with this j atom. */
 355             velecsum         = _mm256_add_pd(velecsum,velec);
 356
 357             fscal            = felec;
 358
 359             /* Calculate temporary vectorial force */
 360             tx               = _mm256_mul_pd(fscal,dx02);
 361             ty               = _mm256_mul_pd(fscal,dy02);
 362             tz               = _mm256_mul_pd(fscal,dz02);
 363
 364             /* Update vectorial force */
 365             fix0             = _mm256_add_pd(fix0,tx);
 366             fiy0             = _mm256_add_pd(fiy0,ty);
 367             fiz0             = _mm256_add_pd(fiz0,tz);
 368
 369             fjx2             = _mm256_add_pd(fjx2,tx);
 370             fjy2             = _mm256_add_pd(fjy2,ty);
 371             fjz2             = _mm256_add_pd(fjz2,tz);
 372
 373             /**************************
 374              * CALCULATE INTERACTIONS *
 375              **************************/
 376
 377             /* REACTION-FIELD ELECTROSTATICS */
 378             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 379             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 380
 381             /* Update potential sum for this i atom from the interaction with this j atom. */
 382             velecsum         = _mm256_add_pd(velecsum,velec);
 383
 384             fscal            = felec;
 385
 386             /* Calculate temporary vectorial force */
 387             tx               = _mm256_mul_pd(fscal,dx10);
 388             ty               = _mm256_mul_pd(fscal,dy10);
 389             tz               = _mm256_mul_pd(fscal,dz10);
 390
 391             /* Update vectorial force */
 392             fix1             = _mm256_add_pd(fix1,tx);
 393             fiy1             = _mm256_add_pd(fiy1,ty);
 394             fiz1             = _mm256_add_pd(fiz1,tz);
 395
 396             fjx0             = _mm256_add_pd(fjx0,tx);
 397             fjy0             = _mm256_add_pd(fjy0,ty);
 398             fjz0             = _mm256_add_pd(fjz0,tz);
 399
 400             /**************************
 401              * CALCULATE INTERACTIONS *
 402              **************************/
 403
 404             /* REACTION-FIELD ELECTROSTATICS */
 405             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 406             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 407
 408             /* Update potential sum for this i atom from the interaction with this j atom. */
 409             velecsum         = _mm256_add_pd(velecsum,velec);
 410
 411             fscal            = felec;
 412
 413             /* Calculate temporary vectorial force */
 414             tx               = _mm256_mul_pd(fscal,dx11);
 415             ty               = _mm256_mul_pd(fscal,dy11);
 416             tz               = _mm256_mul_pd(fscal,dz11);
 417
 418             /* Update vectorial force */
 419             fix1             = _mm256_add_pd(fix1,tx);
 420             fiy1             = _mm256_add_pd(fiy1,ty);
 421             fiz1             = _mm256_add_pd(fiz1,tz);
 422
 423             fjx1             = _mm256_add_pd(fjx1,tx);
 424             fjy1             = _mm256_add_pd(fjy1,ty);
 425             fjz1             = _mm256_add_pd(fjz1,tz);
 426
 427             /**************************
 428              * CALCULATE INTERACTIONS *
 429              **************************/
 430
 431             /* REACTION-FIELD ELECTROSTATICS */
 432             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 433             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 434
 435             /* Update potential sum for this i atom from the interaction with this j atom. */
 436             velecsum         = _mm256_add_pd(velecsum,velec);
 437
 438             fscal            = felec;
 439
 440             /* Calculate temporary vectorial force */
 441             tx               = _mm256_mul_pd(fscal,dx12);
 442             ty               = _mm256_mul_pd(fscal,dy12);
 443             tz               = _mm256_mul_pd(fscal,dz12);
 444
 445             /* Update vectorial force */
 446             fix1             = _mm256_add_pd(fix1,tx);
 447             fiy1             = _mm256_add_pd(fiy1,ty);
 448             fiz1             = _mm256_add_pd(fiz1,tz);
 449
 450             fjx2             = _mm256_add_pd(fjx2,tx);
 451             fjy2             = _mm256_add_pd(fjy2,ty);
 452             fjz2             = _mm256_add_pd(fjz2,tz);
 453
 454             /**************************
 455              * CALCULATE INTERACTIONS *
 456              **************************/
 457
 458             /* REACTION-FIELD ELECTROSTATICS */
 459             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 460             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 461
 462             /* Update potential sum for this i atom from the interaction with this j atom. */
 463             velecsum         = _mm256_add_pd(velecsum,velec);
 464
 465             fscal            = felec;
 466
 467             /* Calculate temporary vectorial force */
 468             tx               = _mm256_mul_pd(fscal,dx20);
 469             ty               = _mm256_mul_pd(fscal,dy20);
 470             tz               = _mm256_mul_pd(fscal,dz20);
 471
 472             /* Update vectorial force */
 473             fix2             = _mm256_add_pd(fix2,tx);
 474             fiy2             = _mm256_add_pd(fiy2,ty);
 475             fiz2             = _mm256_add_pd(fiz2,tz);
 476
 477             fjx0             = _mm256_add_pd(fjx0,tx);
 478             fjy0             = _mm256_add_pd(fjy0,ty);
 479             fjz0             = _mm256_add_pd(fjz0,tz);
 480
 481             /**************************
 482              * CALCULATE INTERACTIONS *
 483              **************************/
 484
 485             /* REACTION-FIELD ELECTROSTATICS */
 486             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 487             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 488
 489             /* Update potential sum for this i atom from the interaction with this j atom. */
 490             velecsum         = _mm256_add_pd(velecsum,velec);
 491
 492             fscal            = felec;
 493
 494             /* Calculate temporary vectorial force */
 495             tx               = _mm256_mul_pd(fscal,dx21);
 496             ty               = _mm256_mul_pd(fscal,dy21);
 497             tz               = _mm256_mul_pd(fscal,dz21);
 498
 499             /* Update vectorial force */
 500             fix2             = _mm256_add_pd(fix2,tx);
 501             fiy2             = _mm256_add_pd(fiy2,ty);
 502             fiz2             = _mm256_add_pd(fiz2,tz);
 503
 504             fjx1             = _mm256_add_pd(fjx1,tx);
 505             fjy1             = _mm256_add_pd(fjy1,ty);
 506             fjz1             = _mm256_add_pd(fjz1,tz);
 507
 508             /**************************
 509              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             /* REACTION-FIELD ELECTROSTATICS */
 513             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
 514             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
 515
 516             /* Update potential sum for this i atom from the interaction with this j atom. */
 517             velecsum         = _mm256_add_pd(velecsum,velec);
 518
 519             fscal            = felec;
 520
 521             /* Calculate temporary vectorial force */
 522             tx               = _mm256_mul_pd(fscal,dx22);
 523             ty               = _mm256_mul_pd(fscal,dy22);
 524             tz               = _mm256_mul_pd(fscal,dz22);
 525
 526             /* Update vectorial force */
 527             fix2             = _mm256_add_pd(fix2,tx);
 528             fiy2             = _mm256_add_pd(fiy2,ty);
 529             fiz2             = _mm256_add_pd(fiz2,tz);
 530
 531             fjx2             = _mm256_add_pd(fjx2,tx);
 532             fjy2             = _mm256_add_pd(fjy2,ty);
 533             fjz2             = _mm256_add_pd(fjz2,tz);
 534
 535             fjptrA             = f+j_coord_offsetA;
 536             fjptrB             = f+j_coord_offsetB;
 537             fjptrC             = f+j_coord_offsetC;
 538             fjptrD             = f+j_coord_offsetD;
 539
 540             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 541                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 542
 543             /* Inner loop uses 300 flops */
 544         }
 545
 546         if(jidx<j_index_end)
 547         {
 548
 549             /* Get j neighbor index, and coordinate index */
 550             jnrlistA         = jjnr[jidx];
 551             jnrlistB         = jjnr[jidx+1];
 552             jnrlistC         = jjnr[jidx+2];
 553             jnrlistD         = jjnr[jidx+3];
 554             /* Sign of each element will be negative for non-real atoms.
 555              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 556              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 557              */
 558             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 559
 560             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 561             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 562             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 563
 564             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 565             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 566             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 567             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 568             j_coord_offsetA  = DIM*jnrA;
 569             j_coord_offsetB  = DIM*jnrB;
 570             j_coord_offsetC  = DIM*jnrC;
 571             j_coord_offsetD  = DIM*jnrD;
 572
 573             /* load j atom coordinates */
 574             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 575                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 576                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 577
 578             /* Calculate displacement vector */
 579             dx00             = _mm256_sub_pd(ix0,jx0);
 580             dy00             = _mm256_sub_pd(iy0,jy0);
 581             dz00             = _mm256_sub_pd(iz0,jz0);
 582             dx01             = _mm256_sub_pd(ix0,jx1);
 583             dy01             = _mm256_sub_pd(iy0,jy1);
 584             dz01             = _mm256_sub_pd(iz0,jz1);
 585             dx02             = _mm256_sub_pd(ix0,jx2);
 586             dy02             = _mm256_sub_pd(iy0,jy2);
 587             dz02             = _mm256_sub_pd(iz0,jz2);
 588             dx10             = _mm256_sub_pd(ix1,jx0);
 589             dy10             = _mm256_sub_pd(iy1,jy0);
 590             dz10             = _mm256_sub_pd(iz1,jz0);
 591             dx11             = _mm256_sub_pd(ix1,jx1);
 592             dy11             = _mm256_sub_pd(iy1,jy1);
 593             dz11             = _mm256_sub_pd(iz1,jz1);
 594             dx12             = _mm256_sub_pd(ix1,jx2);
 595             dy12             = _mm256_sub_pd(iy1,jy2);
 596             dz12             = _mm256_sub_pd(iz1,jz2);
 597             dx20             = _mm256_sub_pd(ix2,jx0);
 598             dy20             = _mm256_sub_pd(iy2,jy0);
 599             dz20             = _mm256_sub_pd(iz2,jz0);
 600             dx21             = _mm256_sub_pd(ix2,jx1);
 601             dy21             = _mm256_sub_pd(iy2,jy1);
 602             dz21             = _mm256_sub_pd(iz2,jz1);
 603             dx22             = _mm256_sub_pd(ix2,jx2);
 604             dy22             = _mm256_sub_pd(iy2,jy2);
 605             dz22             = _mm256_sub_pd(iz2,jz2);
 606
 607             /* Calculate squared distance and things based on it */
 608             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 609             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 610             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 611             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 612             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 613             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 614             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 615             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 616             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 617
 618             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 619             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
 620             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
 621             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 622             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 623             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 624             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 625             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 626             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 627
 628             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 629             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
 630             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
 631             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 632             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 633             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 634             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 635             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 636             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 637
 638             fjx0             = _mm256_setzero_pd();
 639             fjy0             = _mm256_setzero_pd();
 640             fjz0             = _mm256_setzero_pd();
 641             fjx1             = _mm256_setzero_pd();
 642             fjy1             = _mm256_setzero_pd();
 643             fjz1             = _mm256_setzero_pd();
 644             fjx2             = _mm256_setzero_pd();
 645             fjy2             = _mm256_setzero_pd();
 646             fjz2             = _mm256_setzero_pd();
 647
 648             /**************************
 649              * CALCULATE INTERACTIONS *
 650              **************************/
 651
 652             /* REACTION-FIELD ELECTROSTATICS */
 653             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 654             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 655
 656             /* LENNARD-JONES DISPERSION/REPULSION */
 657
 658             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 659             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 660             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 661             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 662             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 663
 664             /* Update potential sum for this i atom from the interaction with this j atom. */
 665             velec            = _mm256_andnot_pd(dummy_mask,velec);
 666             velecsum         = _mm256_add_pd(velecsum,velec);
 667             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 668             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 669
 670             fscal            = _mm256_add_pd(felec,fvdw);
 671
 672             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 673
 674             /* Calculate temporary vectorial force */
 675             tx               = _mm256_mul_pd(fscal,dx00);
 676             ty               = _mm256_mul_pd(fscal,dy00);
 677             tz               = _mm256_mul_pd(fscal,dz00);
 678
 679             /* Update vectorial force */
 680             fix0             = _mm256_add_pd(fix0,tx);
 681             fiy0             = _mm256_add_pd(fiy0,ty);
 682             fiz0             = _mm256_add_pd(fiz0,tz);
 683
 684             fjx0             = _mm256_add_pd(fjx0,tx);
 685             fjy0             = _mm256_add_pd(fjy0,ty);
 686             fjz0             = _mm256_add_pd(fjz0,tz);
 687
 688             /**************************
 689              * CALCULATE INTERACTIONS *
 690              **************************/
 691
 692             /* REACTION-FIELD ELECTROSTATICS */
 693             velec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
 694             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
 695
 696             /* Update potential sum for this i atom from the interaction with this j atom. */
 697             velec            = _mm256_andnot_pd(dummy_mask,velec);
 698             velecsum         = _mm256_add_pd(velecsum,velec);
 699
 700             fscal            = felec;
 701
 702             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 703
 704             /* Calculate temporary vectorial force */
 705             tx               = _mm256_mul_pd(fscal,dx01);
 706             ty               = _mm256_mul_pd(fscal,dy01);
 707             tz               = _mm256_mul_pd(fscal,dz01);
 708
 709             /* Update vectorial force */
 710             fix0             = _mm256_add_pd(fix0,tx);
 711             fiy0             = _mm256_add_pd(fiy0,ty);
 712             fiz0             = _mm256_add_pd(fiz0,tz);
 713
 714             fjx1             = _mm256_add_pd(fjx1,tx);
 715             fjy1             = _mm256_add_pd(fjy1,ty);
 716             fjz1             = _mm256_add_pd(fjz1,tz);
 717
 718             /**************************
 719              * CALCULATE INTERACTIONS *
 720              **************************/
 721
 722             /* REACTION-FIELD ELECTROSTATICS */
 723             velec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
 724             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
 725
 726             /* Update potential sum for this i atom from the interaction with this j atom. */
 727             velec            = _mm256_andnot_pd(dummy_mask,velec);
 728             velecsum         = _mm256_add_pd(velecsum,velec);
 729
 730             fscal            = felec;
 731
 732             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 733
 734             /* Calculate temporary vectorial force */
 735             tx               = _mm256_mul_pd(fscal,dx02);
 736             ty               = _mm256_mul_pd(fscal,dy02);
 737             tz               = _mm256_mul_pd(fscal,dz02);
 738
 739             /* Update vectorial force */
 740             fix0             = _mm256_add_pd(fix0,tx);
 741             fiy0             = _mm256_add_pd(fiy0,ty);
 742             fiz0             = _mm256_add_pd(fiz0,tz);
 743
 744             fjx2             = _mm256_add_pd(fjx2,tx);
 745             fjy2             = _mm256_add_pd(fjy2,ty);
 746             fjz2             = _mm256_add_pd(fjz2,tz);
 747
 748             /**************************
 749              * CALCULATE INTERACTIONS *
 750              **************************/
 751
 752             /* REACTION-FIELD ELECTROSTATICS */
 753             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 754             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 755
 756             /* Update potential sum for this i atom from the interaction with this j atom. */
 757             velec            = _mm256_andnot_pd(dummy_mask,velec);
 758             velecsum         = _mm256_add_pd(velecsum,velec);
 759
 760             fscal            = felec;
 761
 762             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 763
 764             /* Calculate temporary vectorial force */
 765             tx               = _mm256_mul_pd(fscal,dx10);
 766             ty               = _mm256_mul_pd(fscal,dy10);
 767             tz               = _mm256_mul_pd(fscal,dz10);
 768
 769             /* Update vectorial force */
 770             fix1             = _mm256_add_pd(fix1,tx);
 771             fiy1             = _mm256_add_pd(fiy1,ty);
 772             fiz1             = _mm256_add_pd(fiz1,tz);
 773
 774             fjx0             = _mm256_add_pd(fjx0,tx);
 775             fjy0             = _mm256_add_pd(fjy0,ty);
 776             fjz0             = _mm256_add_pd(fjz0,tz);
 777
 778             /**************************
 779              * CALCULATE INTERACTIONS *
 780              **************************/
 781
 782             /* REACTION-FIELD ELECTROSTATICS */
 783             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 784             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 785
 786             /* Update potential sum for this i atom from the interaction with this j atom. */
 787             velec            = _mm256_andnot_pd(dummy_mask,velec);
 788             velecsum         = _mm256_add_pd(velecsum,velec);
 789
 790             fscal            = felec;
 791
 792             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 793
 794             /* Calculate temporary vectorial force */
 795             tx               = _mm256_mul_pd(fscal,dx11);
 796             ty               = _mm256_mul_pd(fscal,dy11);
 797             tz               = _mm256_mul_pd(fscal,dz11);
 798
 799             /* Update vectorial force */
 800             fix1             = _mm256_add_pd(fix1,tx);
 801             fiy1             = _mm256_add_pd(fiy1,ty);
 802             fiz1             = _mm256_add_pd(fiz1,tz);
 803
 804             fjx1             = _mm256_add_pd(fjx1,tx);
 805             fjy1             = _mm256_add_pd(fjy1,ty);
 806             fjz1             = _mm256_add_pd(fjz1,tz);
 807
 808             /**************************
 809              * CALCULATE INTERACTIONS *
 810              **************************/
 811
 812             /* REACTION-FIELD ELECTROSTATICS */
 813             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 814             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 815
 816             /* Update potential sum for this i atom from the interaction with this j atom. */
 817             velec            = _mm256_andnot_pd(dummy_mask,velec);
 818             velecsum         = _mm256_add_pd(velecsum,velec);
 819
 820             fscal            = felec;
 821
 822             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 823
 824             /* Calculate temporary vectorial force */
 825             tx               = _mm256_mul_pd(fscal,dx12);
 826             ty               = _mm256_mul_pd(fscal,dy12);
 827             tz               = _mm256_mul_pd(fscal,dz12);
 828
 829             /* Update vectorial force */
 830             fix1             = _mm256_add_pd(fix1,tx);
 831             fiy1             = _mm256_add_pd(fiy1,ty);
 832             fiz1             = _mm256_add_pd(fiz1,tz);
 833
 834             fjx2             = _mm256_add_pd(fjx2,tx);
 835             fjy2             = _mm256_add_pd(fjy2,ty);
 836             fjz2             = _mm256_add_pd(fjz2,tz);
 837
 838             /**************************
 839              * CALCULATE INTERACTIONS *
 840              **************************/
 841
 842             /* REACTION-FIELD ELECTROSTATICS */
 843             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 844             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 845
 846             /* Update potential sum for this i atom from the interaction with this j atom. */
 847             velec            = _mm256_andnot_pd(dummy_mask,velec);
 848             velecsum         = _mm256_add_pd(velecsum,velec);
 849
 850             fscal            = felec;
 851
 852             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 853
 854             /* Calculate temporary vectorial force */
 855             tx               = _mm256_mul_pd(fscal,dx20);
 856             ty               = _mm256_mul_pd(fscal,dy20);
 857             tz               = _mm256_mul_pd(fscal,dz20);
 858
 859             /* Update vectorial force */
 860             fix2             = _mm256_add_pd(fix2,tx);
 861             fiy2             = _mm256_add_pd(fiy2,ty);
 862             fiz2             = _mm256_add_pd(fiz2,tz);
 863
 864             fjx0             = _mm256_add_pd(fjx0,tx);
 865             fjy0             = _mm256_add_pd(fjy0,ty);
 866             fjz0             = _mm256_add_pd(fjz0,tz);
 867
 868             /**************************
 869              * CALCULATE INTERACTIONS *
 870              **************************/
 871
 872             /* REACTION-FIELD ELECTROSTATICS */
 873             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 874             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 875
 876             /* Update potential sum for this i atom from the interaction with this j atom. */
 877             velec            = _mm256_andnot_pd(dummy_mask,velec);
 878             velecsum         = _mm256_add_pd(velecsum,velec);
 879
 880             fscal            = felec;
 881
 882             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 883
 884             /* Calculate temporary vectorial force */
 885             tx               = _mm256_mul_pd(fscal,dx21);
 886             ty               = _mm256_mul_pd(fscal,dy21);
 887             tz               = _mm256_mul_pd(fscal,dz21);
 888
 889             /* Update vectorial force */
 890             fix2             = _mm256_add_pd(fix2,tx);
 891             fiy2             = _mm256_add_pd(fiy2,ty);
 892             fiz2             = _mm256_add_pd(fiz2,tz);
 893
 894             fjx1             = _mm256_add_pd(fjx1,tx);
 895             fjy1             = _mm256_add_pd(fjy1,ty);
 896             fjz1             = _mm256_add_pd(fjz1,tz);
 897
 898             /**************************
 899              * CALCULATE INTERACTIONS *
 900              **************************/
 901
 902             /* REACTION-FIELD ELECTROSTATICS */
 903             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
 904             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
 905
 906             /* Update potential sum for this i atom from the interaction with this j atom. */
 907             velec            = _mm256_andnot_pd(dummy_mask,velec);
 908             velecsum         = _mm256_add_pd(velecsum,velec);
 909
 910             fscal            = felec;
 911
 912             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 913
 914             /* Calculate temporary vectorial force */
 915             tx               = _mm256_mul_pd(fscal,dx22);
 916             ty               = _mm256_mul_pd(fscal,dy22);
 917             tz               = _mm256_mul_pd(fscal,dz22);
 918
 919             /* Update vectorial force */
 920             fix2             = _mm256_add_pd(fix2,tx);
 921             fiy2             = _mm256_add_pd(fiy2,ty);
 922             fiz2             = _mm256_add_pd(fiz2,tz);
 923
 924             fjx2             = _mm256_add_pd(fjx2,tx);
 925             fjy2             = _mm256_add_pd(fjy2,ty);
 926             fjz2             = _mm256_add_pd(fjz2,tz);
 927
 928             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 929             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 930             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 931             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 932
 933             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 934                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 935
 936             /* Inner loop uses 300 flops */
 937         }
 938
 939         /* End of innermost loop */
 940
 941         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 942                                                  f+i_coord_offset,fshift+i_shift_offset);
 943
 944         ggid                        = gid[iidx];
 945         /* Update potential energies */
 946         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 947         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 948
 949         /* Increment number of inner iterations */
 950         inneriter                  += j_index_end - j_index_start;
 951
 952         /* Outer loop uses 20 flops */
 953     }
 954
 955     /* Increment number of outer iterations */
 956     outeriter        += nri;
 957
 958     /* Update outer/inner flops */
 959
 960     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*300);
 961 }
 962 /*
 963  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_256_double
 964  * Electrostatics interaction: ReactionField
 965  * VdW interaction:            LennardJones
 966  * Geometry:                   Water3-Water3
 967  * Calculate force/pot:        Force
 968  */
 969 void
 970 nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_256_double
 971                     (t_nblist * gmx_restrict                nlist,
 972                      rvec * gmx_restrict                    xx,
 973                      rvec * gmx_restrict                    ff,
 974                      t_forcerec * gmx_restrict              fr,
 975                      t_mdatoms * gmx_restrict               mdatoms,
 976                      nb_kernel_data_t * gmx_restrict        kernel_data,
 977                      t_nrnb * gmx_restrict                  nrnb)
 978 {
 979     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 980      * just 0 for non-waters.
 981      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 982      * jnr indices corresponding to data put in the four positions in the SIMD register.
 983      */
 984     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 985     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 986     int              jnrA,jnrB,jnrC,jnrD;
 987     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 988     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 989     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 990     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 991     real             rcutoff_scalar;
 992     real             *shiftvec,*fshift,*x,*f;
 993     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 994     real             scratch[4*DIM];
 995     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 996     real *           vdwioffsetptr0;
 997     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 998     real *           vdwioffsetptr1;
 999     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1000     real *           vdwioffsetptr2;
1001     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1002     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1003     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1004     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1005     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1006     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1007     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1008     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1009     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1010     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1011     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1012     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1013     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1014     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1015     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1016     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1017     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
1018     real             *charge;
1019     int              nvdwtype;
1020     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1021     int              *vdwtype;
1022     real             *vdwparam;
1023     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
1024     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
1025     __m256d          dummy_mask,cutoff_mask;
1026     __m128           tmpmask0,tmpmask1;
1027     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1028     __m256d          one     = _mm256_set1_pd(1.0);
1029     __m256d          two     = _mm256_set1_pd(2.0);
1030     x                = xx[0];
1031     f                = ff[0];
1032
1033     nri              = nlist->nri;
1034     iinr             = nlist->iinr;
1035     jindex           = nlist->jindex;
1036     jjnr             = nlist->jjnr;
1037     shiftidx         = nlist->shift;
1038     gid              = nlist->gid;
1039     shiftvec         = fr->shift_vec[0];
1040     fshift           = fr->fshift[0];
1041     facel            = _mm256_set1_pd(fr->epsfac);
1042     charge           = mdatoms->chargeA;
1043     krf              = _mm256_set1_pd(fr->ic->k_rf);
1044     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
1045     crf              = _mm256_set1_pd(fr->ic->c_rf);
1046     nvdwtype         = fr->ntype;
1047     vdwparam         = fr->nbfp;
1048     vdwtype          = mdatoms->typeA;
1049
1050     /* Setup water-specific parameters */
1051     inr              = nlist->iinr[0];
1052     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1053     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1054     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1055     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1056
1057     jq0              = _mm256_set1_pd(charge[inr+0]);
1058     jq1              = _mm256_set1_pd(charge[inr+1]);
1059     jq2              = _mm256_set1_pd(charge[inr+2]);
1060     vdwjidx0A        = 2*vdwtype[inr+0];
1061     qq00             = _mm256_mul_pd(iq0,jq0);
1062     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1063     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1064     qq01             = _mm256_mul_pd(iq0,jq1);
1065     qq02             = _mm256_mul_pd(iq0,jq2);
1066     qq10             = _mm256_mul_pd(iq1,jq0);
1067     qq11             = _mm256_mul_pd(iq1,jq1);
1068     qq12             = _mm256_mul_pd(iq1,jq2);
1069     qq20             = _mm256_mul_pd(iq2,jq0);
1070     qq21             = _mm256_mul_pd(iq2,jq1);
1071     qq22             = _mm256_mul_pd(iq2,jq2);
1072
1073     /* Avoid stupid compiler warnings */
1074     jnrA = jnrB = jnrC = jnrD = 0;
1075     j_coord_offsetA = 0;
1076     j_coord_offsetB = 0;
1077     j_coord_offsetC = 0;
1078     j_coord_offsetD = 0;
1079
1080     outeriter        = 0;
1081     inneriter        = 0;
1082
1083     for(iidx=0;iidx<4*DIM;iidx++)
1084     {
1085         scratch[iidx] = 0.0;
1086     }
1087
1088     /* Start outer loop over neighborlists */
1089     for(iidx=0; iidx<nri; iidx++)
1090     {
1091         /* Load shift vector for this list */
1092         i_shift_offset   = DIM*shiftidx[iidx];
1093
1094         /* Load limits for loop over neighbors */
1095         j_index_start    = jindex[iidx];
1096         j_index_end      = jindex[iidx+1];
1097
1098         /* Get outer coordinate index */
1099         inr              = iinr[iidx];
1100         i_coord_offset   = DIM*inr;
1101
1102         /* Load i particle coords and add shift vector */
1103         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1104                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1105
1106         fix0             = _mm256_setzero_pd();
1107         fiy0             = _mm256_setzero_pd();
1108         fiz0             = _mm256_setzero_pd();
1109         fix1             = _mm256_setzero_pd();
1110         fiy1             = _mm256_setzero_pd();
1111         fiz1             = _mm256_setzero_pd();
1112         fix2             = _mm256_setzero_pd();
1113         fiy2             = _mm256_setzero_pd();
1114         fiz2             = _mm256_setzero_pd();
1115
1116         /* Start inner kernel loop */
1117         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1118         {
1119
1120             /* Get j neighbor index, and coordinate index */
1121             jnrA             = jjnr[jidx];
1122             jnrB             = jjnr[jidx+1];
1123             jnrC             = jjnr[jidx+2];
1124             jnrD             = jjnr[jidx+3];
1125             j_coord_offsetA  = DIM*jnrA;
1126             j_coord_offsetB  = DIM*jnrB;
1127             j_coord_offsetC  = DIM*jnrC;
1128             j_coord_offsetD  = DIM*jnrD;
1129
1130             /* load j atom coordinates */
1131             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1132                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1133                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1134
1135             /* Calculate displacement vector */
1136             dx00             = _mm256_sub_pd(ix0,jx0);
1137             dy00             = _mm256_sub_pd(iy0,jy0);
1138             dz00             = _mm256_sub_pd(iz0,jz0);
1139             dx01             = _mm256_sub_pd(ix0,jx1);
1140             dy01             = _mm256_sub_pd(iy0,jy1);
1141             dz01             = _mm256_sub_pd(iz0,jz1);
1142             dx02             = _mm256_sub_pd(ix0,jx2);
1143             dy02             = _mm256_sub_pd(iy0,jy2);
1144             dz02             = _mm256_sub_pd(iz0,jz2);
1145             dx10             = _mm256_sub_pd(ix1,jx0);
1146             dy10             = _mm256_sub_pd(iy1,jy0);
1147             dz10             = _mm256_sub_pd(iz1,jz0);
1148             dx11             = _mm256_sub_pd(ix1,jx1);
1149             dy11             = _mm256_sub_pd(iy1,jy1);
1150             dz11             = _mm256_sub_pd(iz1,jz1);
1151             dx12             = _mm256_sub_pd(ix1,jx2);
1152             dy12             = _mm256_sub_pd(iy1,jy2);
1153             dz12             = _mm256_sub_pd(iz1,jz2);
1154             dx20             = _mm256_sub_pd(ix2,jx0);
1155             dy20             = _mm256_sub_pd(iy2,jy0);
1156             dz20             = _mm256_sub_pd(iz2,jz0);
1157             dx21             = _mm256_sub_pd(ix2,jx1);
1158             dy21             = _mm256_sub_pd(iy2,jy1);
1159             dz21             = _mm256_sub_pd(iz2,jz1);
1160             dx22             = _mm256_sub_pd(ix2,jx2);
1161             dy22             = _mm256_sub_pd(iy2,jy2);
1162             dz22             = _mm256_sub_pd(iz2,jz2);
1163
1164             /* Calculate squared distance and things based on it */
1165             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1166             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1167             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1168             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1169             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1170             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1171             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1172             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1173             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1174
1175             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1176             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
1177             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
1178             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1179             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1180             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1181             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1182             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1183             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1184
1185             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
1186             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
1187             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
1188             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1189             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1190             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1191             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1192             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1193             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1194
1195             fjx0             = _mm256_setzero_pd();
1196             fjy0             = _mm256_setzero_pd();
1197             fjz0             = _mm256_setzero_pd();
1198             fjx1             = _mm256_setzero_pd();
1199             fjy1             = _mm256_setzero_pd();
1200             fjz1             = _mm256_setzero_pd();
1201             fjx2             = _mm256_setzero_pd();
1202             fjy2             = _mm256_setzero_pd();
1203             fjz2             = _mm256_setzero_pd();
1204
1205             /**************************
1206              * CALCULATE INTERACTIONS *
1207              **************************/
1208
1209             /* REACTION-FIELD ELECTROSTATICS */
1210             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1211
1212             /* LENNARD-JONES DISPERSION/REPULSION */
1213
1214             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1215             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1216
1217             fscal            = _mm256_add_pd(felec,fvdw);
1218
1219             /* Calculate temporary vectorial force */
1220             tx               = _mm256_mul_pd(fscal,dx00);
1221             ty               = _mm256_mul_pd(fscal,dy00);
1222             tz               = _mm256_mul_pd(fscal,dz00);
1223
1224             /* Update vectorial force */
1225             fix0             = _mm256_add_pd(fix0,tx);
1226             fiy0             = _mm256_add_pd(fiy0,ty);
1227             fiz0             = _mm256_add_pd(fiz0,tz);
1228
1229             fjx0             = _mm256_add_pd(fjx0,tx);
1230             fjy0             = _mm256_add_pd(fjy0,ty);
1231             fjz0             = _mm256_add_pd(fjz0,tz);
1232
1233             /**************************
1234              * CALCULATE INTERACTIONS *
1235              **************************/
1236
1237             /* REACTION-FIELD ELECTROSTATICS */
1238             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1239
1240             fscal            = felec;
1241
1242             /* Calculate temporary vectorial force */
1243             tx               = _mm256_mul_pd(fscal,dx01);
1244             ty               = _mm256_mul_pd(fscal,dy01);
1245             tz               = _mm256_mul_pd(fscal,dz01);
1246
1247             /* Update vectorial force */
1248             fix0             = _mm256_add_pd(fix0,tx);
1249             fiy0             = _mm256_add_pd(fiy0,ty);
1250             fiz0             = _mm256_add_pd(fiz0,tz);
1251
1252             fjx1             = _mm256_add_pd(fjx1,tx);
1253             fjy1             = _mm256_add_pd(fjy1,ty);
1254             fjz1             = _mm256_add_pd(fjz1,tz);
1255
1256             /**************************
1257              * CALCULATE INTERACTIONS *
1258              **************************/
1259
1260             /* REACTION-FIELD ELECTROSTATICS */
1261             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1262
1263             fscal            = felec;
1264
1265             /* Calculate temporary vectorial force */
1266             tx               = _mm256_mul_pd(fscal,dx02);
1267             ty               = _mm256_mul_pd(fscal,dy02);
1268             tz               = _mm256_mul_pd(fscal,dz02);
1269
1270             /* Update vectorial force */
1271             fix0             = _mm256_add_pd(fix0,tx);
1272             fiy0             = _mm256_add_pd(fiy0,ty);
1273             fiz0             = _mm256_add_pd(fiz0,tz);
1274
1275             fjx2             = _mm256_add_pd(fjx2,tx);
1276             fjy2             = _mm256_add_pd(fjy2,ty);
1277             fjz2             = _mm256_add_pd(fjz2,tz);
1278
1279             /**************************
1280              * CALCULATE INTERACTIONS *
1281              **************************/
1282
1283             /* REACTION-FIELD ELECTROSTATICS */
1284             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1285
1286             fscal            = felec;
1287
1288             /* Calculate temporary vectorial force */
1289             tx               = _mm256_mul_pd(fscal,dx10);
1290             ty               = _mm256_mul_pd(fscal,dy10);
1291             tz               = _mm256_mul_pd(fscal,dz10);
1292
1293             /* Update vectorial force */
1294             fix1             = _mm256_add_pd(fix1,tx);
1295             fiy1             = _mm256_add_pd(fiy1,ty);
1296             fiz1             = _mm256_add_pd(fiz1,tz);
1297
1298             fjx0             = _mm256_add_pd(fjx0,tx);
1299             fjy0             = _mm256_add_pd(fjy0,ty);
1300             fjz0             = _mm256_add_pd(fjz0,tz);
1301
1302             /**************************
1303              * CALCULATE INTERACTIONS *
1304              **************************/
1305
1306             /* REACTION-FIELD ELECTROSTATICS */
1307             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1308
1309             fscal            = felec;
1310
1311             /* Calculate temporary vectorial force */
1312             tx               = _mm256_mul_pd(fscal,dx11);
1313             ty               = _mm256_mul_pd(fscal,dy11);
1314             tz               = _mm256_mul_pd(fscal,dz11);
1315
1316             /* Update vectorial force */
1317             fix1             = _mm256_add_pd(fix1,tx);
1318             fiy1             = _mm256_add_pd(fiy1,ty);
1319             fiz1             = _mm256_add_pd(fiz1,tz);
1320
1321             fjx1             = _mm256_add_pd(fjx1,tx);
1322             fjy1             = _mm256_add_pd(fjy1,ty);
1323             fjz1             = _mm256_add_pd(fjz1,tz);
1324
1325             /**************************
1326              * CALCULATE INTERACTIONS *
1327              **************************/
1328
1329             /* REACTION-FIELD ELECTROSTATICS */
1330             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1331
1332             fscal            = felec;
1333
1334             /* Calculate temporary vectorial force */
1335             tx               = _mm256_mul_pd(fscal,dx12);
1336             ty               = _mm256_mul_pd(fscal,dy12);
1337             tz               = _mm256_mul_pd(fscal,dz12);
1338
1339             /* Update vectorial force */
1340             fix1             = _mm256_add_pd(fix1,tx);
1341             fiy1             = _mm256_add_pd(fiy1,ty);
1342             fiz1             = _mm256_add_pd(fiz1,tz);
1343
1344             fjx2             = _mm256_add_pd(fjx2,tx);
1345             fjy2             = _mm256_add_pd(fjy2,ty);
1346             fjz2             = _mm256_add_pd(fjz2,tz);
1347
1348             /**************************
1349              * CALCULATE INTERACTIONS *
1350              **************************/
1351
1352             /* REACTION-FIELD ELECTROSTATICS */
1353             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1354
1355             fscal            = felec;
1356
1357             /* Calculate temporary vectorial force */
1358             tx               = _mm256_mul_pd(fscal,dx20);
1359             ty               = _mm256_mul_pd(fscal,dy20);
1360             tz               = _mm256_mul_pd(fscal,dz20);
1361
1362             /* Update vectorial force */
1363             fix2             = _mm256_add_pd(fix2,tx);
1364             fiy2             = _mm256_add_pd(fiy2,ty);
1365             fiz2             = _mm256_add_pd(fiz2,tz);
1366
1367             fjx0             = _mm256_add_pd(fjx0,tx);
1368             fjy0             = _mm256_add_pd(fjy0,ty);
1369             fjz0             = _mm256_add_pd(fjz0,tz);
1370
1371             /**************************
1372              * CALCULATE INTERACTIONS *
1373              **************************/
1374
1375             /* REACTION-FIELD ELECTROSTATICS */
1376             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1377
1378             fscal            = felec;
1379
1380             /* Calculate temporary vectorial force */
1381             tx               = _mm256_mul_pd(fscal,dx21);
1382             ty               = _mm256_mul_pd(fscal,dy21);
1383             tz               = _mm256_mul_pd(fscal,dz21);
1384
1385             /* Update vectorial force */
1386             fix2             = _mm256_add_pd(fix2,tx);
1387             fiy2             = _mm256_add_pd(fiy2,ty);
1388             fiz2             = _mm256_add_pd(fiz2,tz);
1389
1390             fjx1             = _mm256_add_pd(fjx1,tx);
1391             fjy1             = _mm256_add_pd(fjy1,ty);
1392             fjz1             = _mm256_add_pd(fjz1,tz);
1393
1394             /**************************
1395              * CALCULATE INTERACTIONS *
1396              **************************/
1397
1398             /* REACTION-FIELD ELECTROSTATICS */
1399             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1400
1401             fscal            = felec;
1402
1403             /* Calculate temporary vectorial force */
1404             tx               = _mm256_mul_pd(fscal,dx22);
1405             ty               = _mm256_mul_pd(fscal,dy22);
1406             tz               = _mm256_mul_pd(fscal,dz22);
1407
1408             /* Update vectorial force */
1409             fix2             = _mm256_add_pd(fix2,tx);
1410             fiy2             = _mm256_add_pd(fiy2,ty);
1411             fiz2             = _mm256_add_pd(fiz2,tz);
1412
1413             fjx2             = _mm256_add_pd(fjx2,tx);
1414             fjy2             = _mm256_add_pd(fjy2,ty);
1415             fjz2             = _mm256_add_pd(fjz2,tz);
1416
1417             fjptrA             = f+j_coord_offsetA;
1418             fjptrB             = f+j_coord_offsetB;
1419             fjptrC             = f+j_coord_offsetC;
1420             fjptrD             = f+j_coord_offsetD;
1421
1422             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1423                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1424
1425             /* Inner loop uses 250 flops */
1426         }
1427
1428         if(jidx<j_index_end)
1429         {
1430
1431             /* Get j neighbor index, and coordinate index */
1432             jnrlistA         = jjnr[jidx];
1433             jnrlistB         = jjnr[jidx+1];
1434             jnrlistC         = jjnr[jidx+2];
1435             jnrlistD         = jjnr[jidx+3];
1436             /* Sign of each element will be negative for non-real atoms.
1437              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1438              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1439              */
1440             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1441
1442             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1443             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1444             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1445
1446             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1447             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1448             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1449             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1450             j_coord_offsetA  = DIM*jnrA;
1451             j_coord_offsetB  = DIM*jnrB;
1452             j_coord_offsetC  = DIM*jnrC;
1453             j_coord_offsetD  = DIM*jnrD;
1454
1455             /* load j atom coordinates */
1456             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1457                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1458                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1459
1460             /* Calculate displacement vector */
1461             dx00             = _mm256_sub_pd(ix0,jx0);
1462             dy00             = _mm256_sub_pd(iy0,jy0);
1463             dz00             = _mm256_sub_pd(iz0,jz0);
1464             dx01             = _mm256_sub_pd(ix0,jx1);
1465             dy01             = _mm256_sub_pd(iy0,jy1);
1466             dz01             = _mm256_sub_pd(iz0,jz1);
1467             dx02             = _mm256_sub_pd(ix0,jx2);
1468             dy02             = _mm256_sub_pd(iy0,jy2);
1469             dz02             = _mm256_sub_pd(iz0,jz2);
1470             dx10             = _mm256_sub_pd(ix1,jx0);
1471             dy10             = _mm256_sub_pd(iy1,jy0);
1472             dz10             = _mm256_sub_pd(iz1,jz0);
1473             dx11             = _mm256_sub_pd(ix1,jx1);
1474             dy11             = _mm256_sub_pd(iy1,jy1);
1475             dz11             = _mm256_sub_pd(iz1,jz1);
1476             dx12             = _mm256_sub_pd(ix1,jx2);
1477             dy12             = _mm256_sub_pd(iy1,jy2);
1478             dz12             = _mm256_sub_pd(iz1,jz2);
1479             dx20             = _mm256_sub_pd(ix2,jx0);
1480             dy20             = _mm256_sub_pd(iy2,jy0);
1481             dz20             = _mm256_sub_pd(iz2,jz0);
1482             dx21             = _mm256_sub_pd(ix2,jx1);
1483             dy21             = _mm256_sub_pd(iy2,jy1);
1484             dz21             = _mm256_sub_pd(iz2,jz1);
1485             dx22             = _mm256_sub_pd(ix2,jx2);
1486             dy22             = _mm256_sub_pd(iy2,jy2);
1487             dz22             = _mm256_sub_pd(iz2,jz2);
1488
1489             /* Calculate squared distance and things based on it */
1490             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1491             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1492             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1493             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1494             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1495             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1496             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1497             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1498             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1499
1500             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1501             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
1502             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
1503             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1504             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1505             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1506             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1507             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1508             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1509
1510             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
1511             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
1512             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
1513             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1514             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1515             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1516             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1517             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1518             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1519
1520             fjx0             = _mm256_setzero_pd();
1521             fjy0             = _mm256_setzero_pd();
1522             fjz0             = _mm256_setzero_pd();
1523             fjx1             = _mm256_setzero_pd();
1524             fjy1             = _mm256_setzero_pd();
1525             fjz1             = _mm256_setzero_pd();
1526             fjx2             = _mm256_setzero_pd();
1527             fjy2             = _mm256_setzero_pd();
1528             fjz2             = _mm256_setzero_pd();
1529
1530             /**************************
1531              * CALCULATE INTERACTIONS *
1532              **************************/
1533
1534             /* REACTION-FIELD ELECTROSTATICS */
1535             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1536
1537             /* LENNARD-JONES DISPERSION/REPULSION */
1538
1539             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1540             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1541
1542             fscal            = _mm256_add_pd(felec,fvdw);
1543
1544             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1545
1546             /* Calculate temporary vectorial force */
1547             tx               = _mm256_mul_pd(fscal,dx00);
1548             ty               = _mm256_mul_pd(fscal,dy00);
1549             tz               = _mm256_mul_pd(fscal,dz00);
1550
1551             /* Update vectorial force */
1552             fix0             = _mm256_add_pd(fix0,tx);
1553             fiy0             = _mm256_add_pd(fiy0,ty);
1554             fiz0             = _mm256_add_pd(fiz0,tz);
1555
1556             fjx0             = _mm256_add_pd(fjx0,tx);
1557             fjy0             = _mm256_add_pd(fjy0,ty);
1558             fjz0             = _mm256_add_pd(fjz0,tz);
1559
1560             /**************************
1561              * CALCULATE INTERACTIONS *
1562              **************************/
1563
1564             /* REACTION-FIELD ELECTROSTATICS */
1565             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1566
1567             fscal            = felec;
1568
1569             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1570
1571             /* Calculate temporary vectorial force */
1572             tx               = _mm256_mul_pd(fscal,dx01);
1573             ty               = _mm256_mul_pd(fscal,dy01);
1574             tz               = _mm256_mul_pd(fscal,dz01);
1575
1576             /* Update vectorial force */
1577             fix0             = _mm256_add_pd(fix0,tx);
1578             fiy0             = _mm256_add_pd(fiy0,ty);
1579             fiz0             = _mm256_add_pd(fiz0,tz);
1580
1581             fjx1             = _mm256_add_pd(fjx1,tx);
1582             fjy1             = _mm256_add_pd(fjy1,ty);
1583             fjz1             = _mm256_add_pd(fjz1,tz);
1584
1585             /**************************
1586              * CALCULATE INTERACTIONS *
1587              **************************/
1588
1589             /* REACTION-FIELD ELECTROSTATICS */
1590             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1591
1592             fscal            = felec;
1593
1594             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1595
1596             /* Calculate temporary vectorial force */
1597             tx               = _mm256_mul_pd(fscal,dx02);
1598             ty               = _mm256_mul_pd(fscal,dy02);
1599             tz               = _mm256_mul_pd(fscal,dz02);
1600
1601             /* Update vectorial force */
1602             fix0             = _mm256_add_pd(fix0,tx);
1603             fiy0             = _mm256_add_pd(fiy0,ty);
1604             fiz0             = _mm256_add_pd(fiz0,tz);
1605
1606             fjx2             = _mm256_add_pd(fjx2,tx);
1607             fjy2             = _mm256_add_pd(fjy2,ty);
1608             fjz2             = _mm256_add_pd(fjz2,tz);
1609
1610             /**************************
1611              * CALCULATE INTERACTIONS *
1612              **************************/
1613
1614             /* REACTION-FIELD ELECTROSTATICS */
1615             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1616
1617             fscal            = felec;
1618
1619             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1620
1621             /* Calculate temporary vectorial force */
1622             tx               = _mm256_mul_pd(fscal,dx10);
1623             ty               = _mm256_mul_pd(fscal,dy10);
1624             tz               = _mm256_mul_pd(fscal,dz10);
1625
1626             /* Update vectorial force */
1627             fix1             = _mm256_add_pd(fix1,tx);
1628             fiy1             = _mm256_add_pd(fiy1,ty);
1629             fiz1             = _mm256_add_pd(fiz1,tz);
1630
1631             fjx0             = _mm256_add_pd(fjx0,tx);
1632             fjy0             = _mm256_add_pd(fjy0,ty);
1633             fjz0             = _mm256_add_pd(fjz0,tz);
1634
1635             /**************************
1636              * CALCULATE INTERACTIONS *
1637              **************************/
1638
1639             /* REACTION-FIELD ELECTROSTATICS */
1640             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1641
1642             fscal            = felec;
1643
1644             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1645
1646             /* Calculate temporary vectorial force */
1647             tx               = _mm256_mul_pd(fscal,dx11);
1648             ty               = _mm256_mul_pd(fscal,dy11);
1649             tz               = _mm256_mul_pd(fscal,dz11);
1650
1651             /* Update vectorial force */
1652             fix1             = _mm256_add_pd(fix1,tx);
1653             fiy1             = _mm256_add_pd(fiy1,ty);
1654             fiz1             = _mm256_add_pd(fiz1,tz);
1655
1656             fjx1             = _mm256_add_pd(fjx1,tx);
1657             fjy1             = _mm256_add_pd(fjy1,ty);
1658             fjz1             = _mm256_add_pd(fjz1,tz);
1659
1660             /**************************
1661              * CALCULATE INTERACTIONS *
1662              **************************/
1663
1664             /* REACTION-FIELD ELECTROSTATICS */
1665             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1666
1667             fscal            = felec;
1668
1669             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1670
1671             /* Calculate temporary vectorial force */
1672             tx               = _mm256_mul_pd(fscal,dx12);
1673             ty               = _mm256_mul_pd(fscal,dy12);
1674             tz               = _mm256_mul_pd(fscal,dz12);
1675
1676             /* Update vectorial force */
1677             fix1             = _mm256_add_pd(fix1,tx);
1678             fiy1             = _mm256_add_pd(fiy1,ty);
1679             fiz1             = _mm256_add_pd(fiz1,tz);
1680
1681             fjx2             = _mm256_add_pd(fjx2,tx);
1682             fjy2             = _mm256_add_pd(fjy2,ty);
1683             fjz2             = _mm256_add_pd(fjz2,tz);
1684
1685             /**************************
1686              * CALCULATE INTERACTIONS *
1687              **************************/
1688
1689             /* REACTION-FIELD ELECTROSTATICS */
1690             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1691
1692             fscal            = felec;
1693
1694             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1695
1696             /* Calculate temporary vectorial force */
1697             tx               = _mm256_mul_pd(fscal,dx20);
1698             ty               = _mm256_mul_pd(fscal,dy20);
1699             tz               = _mm256_mul_pd(fscal,dz20);
1700
1701             /* Update vectorial force */
1702             fix2             = _mm256_add_pd(fix2,tx);
1703             fiy2             = _mm256_add_pd(fiy2,ty);
1704             fiz2             = _mm256_add_pd(fiz2,tz);
1705
1706             fjx0             = _mm256_add_pd(fjx0,tx);
1707             fjy0             = _mm256_add_pd(fjy0,ty);
1708             fjz0             = _mm256_add_pd(fjz0,tz);
1709
1710             /**************************
1711              * CALCULATE INTERACTIONS *
1712              **************************/
1713
1714             /* REACTION-FIELD ELECTROSTATICS */
1715             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1716
1717             fscal            = felec;
1718
1719             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1720
1721             /* Calculate temporary vectorial force */
1722             tx               = _mm256_mul_pd(fscal,dx21);
1723             ty               = _mm256_mul_pd(fscal,dy21);
1724             tz               = _mm256_mul_pd(fscal,dz21);
1725
1726             /* Update vectorial force */
1727             fix2             = _mm256_add_pd(fix2,tx);
1728             fiy2             = _mm256_add_pd(fiy2,ty);
1729             fiz2             = _mm256_add_pd(fiz2,tz);
1730
1731             fjx1             = _mm256_add_pd(fjx1,tx);
1732             fjy1             = _mm256_add_pd(fjy1,ty);
1733             fjz1             = _mm256_add_pd(fjz1,tz);
1734
1735             /**************************
1736              * CALCULATE INTERACTIONS *
1737              **************************/
1738
1739             /* REACTION-FIELD ELECTROSTATICS */
1740             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1741
1742             fscal            = felec;
1743
1744             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1745
1746             /* Calculate temporary vectorial force */
1747             tx               = _mm256_mul_pd(fscal,dx22);
1748             ty               = _mm256_mul_pd(fscal,dy22);
1749             tz               = _mm256_mul_pd(fscal,dz22);
1750
1751             /* Update vectorial force */
1752             fix2             = _mm256_add_pd(fix2,tx);
1753             fiy2             = _mm256_add_pd(fiy2,ty);
1754             fiz2             = _mm256_add_pd(fiz2,tz);
1755
1756             fjx2             = _mm256_add_pd(fjx2,tx);
1757             fjy2             = _mm256_add_pd(fjy2,ty);
1758             fjz2             = _mm256_add_pd(fjz2,tz);
1759
1760             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1761             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1762             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1763             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1764
1765             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1766                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1767
1768             /* Inner loop uses 250 flops */
1769         }
1770
1771         /* End of innermost loop */
1772
1773         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1774                                                  f+i_coord_offset,fshift+i_shift_offset);
1775
1776         /* Increment number of inner iterations */
1777         inneriter                  += j_index_end - j_index_start;
1778
1779         /* Outer loop uses 18 flops */
1780     }
1781
1782     /* Increment number of outer iterations */
1783     outeriter        += nri;
1784
1785     /* Update outer/inner flops */
1786
1787     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);
1788 }