src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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_VdwCSTab_GeomW4P1_VF_avx_256_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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     real *           vdwioffsetptr3;
  77     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  79     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  81     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  82     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  83     __m256d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  84     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     int              nvdwtype;
  87     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  90     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  91     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  92     __m128i          vfitab;
  93     __m128i          ifour       = _mm_set1_epi32(4);
  94     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  95     real             *vftab;
  96     __m256d          dummy_mask,cutoff_mask;
  97     __m128           tmpmask0,tmpmask1;
  98     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
  99     __m256d          one     = _mm256_set1_pd(1.0);
 100     __m256d          two     = _mm256_set1_pd(2.0);
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     facel            = _mm256_set1_pd(fr->epsfac);
 113     charge           = mdatoms->chargeA;
 114     krf              = _mm256_set1_pd(fr->ic->k_rf);
 115     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 116     crf              = _mm256_set1_pd(fr->ic->c_rf);
 117     nvdwtype         = fr->ntype;
 118     vdwparam         = fr->nbfp;
 119     vdwtype          = mdatoms->typeA;
 120
 121     vftab            = kernel_data->table_vdw->data;
 122     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 127     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 128     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 129     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 130
 131     /* Avoid stupid compiler warnings */
 132     jnrA = jnrB = jnrC = jnrD = 0;
 133     j_coord_offsetA = 0;
 134     j_coord_offsetB = 0;
 135     j_coord_offsetC = 0;
 136     j_coord_offsetD = 0;
 137
 138     outeriter        = 0;
 139     inneriter        = 0;
 140
 141     for(iidx=0;iidx<4*DIM;iidx++)
 142     {
 143         scratch[iidx] = 0.0;
 144     }
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151
 152         /* Load limits for loop over neighbors */
 153         j_index_start    = jindex[iidx];
 154         j_index_end      = jindex[iidx+1];
 155
 156         /* Get outer coordinate index */
 157         inr              = iinr[iidx];
 158         i_coord_offset   = DIM*inr;
 159
 160         /* Load i particle coords and add shift vector */
 161         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 162                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 163
 164         fix0             = _mm256_setzero_pd();
 165         fiy0             = _mm256_setzero_pd();
 166         fiz0             = _mm256_setzero_pd();
 167         fix1             = _mm256_setzero_pd();
 168         fiy1             = _mm256_setzero_pd();
 169         fiz1             = _mm256_setzero_pd();
 170         fix2             = _mm256_setzero_pd();
 171         fiy2             = _mm256_setzero_pd();
 172         fiz2             = _mm256_setzero_pd();
 173         fix3             = _mm256_setzero_pd();
 174         fiy3             = _mm256_setzero_pd();
 175         fiz3             = _mm256_setzero_pd();
 176
 177         /* Reset potential sums */
 178         velecsum         = _mm256_setzero_pd();
 179         vvdwsum          = _mm256_setzero_pd();
 180
 181         /* Start inner kernel loop */
 182         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 183         {
 184
 185             /* Get j neighbor index, and coordinate index */
 186             jnrA             = jjnr[jidx];
 187             jnrB             = jjnr[jidx+1];
 188             jnrC             = jjnr[jidx+2];
 189             jnrD             = jjnr[jidx+3];
 190             j_coord_offsetA  = DIM*jnrA;
 191             j_coord_offsetB  = DIM*jnrB;
 192             j_coord_offsetC  = DIM*jnrC;
 193             j_coord_offsetD  = DIM*jnrD;
 194
 195             /* load j atom coordinates */
 196             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 197                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 198                                                  &jx0,&jy0,&jz0);
 199
 200             /* Calculate displacement vector */
 201             dx00             = _mm256_sub_pd(ix0,jx0);
 202             dy00             = _mm256_sub_pd(iy0,jy0);
 203             dz00             = _mm256_sub_pd(iz0,jz0);
 204             dx10             = _mm256_sub_pd(ix1,jx0);
 205             dy10             = _mm256_sub_pd(iy1,jy0);
 206             dz10             = _mm256_sub_pd(iz1,jz0);
 207             dx20             = _mm256_sub_pd(ix2,jx0);
 208             dy20             = _mm256_sub_pd(iy2,jy0);
 209             dz20             = _mm256_sub_pd(iz2,jz0);
 210             dx30             = _mm256_sub_pd(ix3,jx0);
 211             dy30             = _mm256_sub_pd(iy3,jy0);
 212             dz30             = _mm256_sub_pd(iz3,jz0);
 213
 214             /* Calculate squared distance and things based on it */
 215             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 216             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 217             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 218             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 219
 220             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 221             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 222             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 223             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 224
 225             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 226             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 227             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 228
 229             /* Load parameters for j particles */
 230             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 231                                                                  charge+jnrC+0,charge+jnrD+0);
 232             vdwjidx0A        = 2*vdwtype[jnrA+0];
 233             vdwjidx0B        = 2*vdwtype[jnrB+0];
 234             vdwjidx0C        = 2*vdwtype[jnrC+0];
 235             vdwjidx0D        = 2*vdwtype[jnrD+0];
 236
 237             fjx0             = _mm256_setzero_pd();
 238             fjy0             = _mm256_setzero_pd();
 239             fjz0             = _mm256_setzero_pd();
 240
 241             /**************************
 242              * CALCULATE INTERACTIONS *
 243              **************************/
 244
 245             r00              = _mm256_mul_pd(rsq00,rinv00);
 246
 247             /* Compute parameters for interactions between i and j atoms */
 248             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 249                                             vdwioffsetptr0+vdwjidx0B,
 250                                             vdwioffsetptr0+vdwjidx0C,
 251                                             vdwioffsetptr0+vdwjidx0D,
 252                                             &c6_00,&c12_00);
 253
 254             /* Calculate table index by multiplying r with table scale and truncate to integer */
 255             rt               = _mm256_mul_pd(r00,vftabscale);
 256             vfitab           = _mm256_cvttpd_epi32(rt);
 257             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 258             vfitab           = _mm_slli_epi32(vfitab,3);
 259
 260             /* CUBIC SPLINE TABLE DISPERSION */
 261             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 262             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 263             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 264             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 265             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 266             Heps             = _mm256_mul_pd(vfeps,H);
 267             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 268             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 269             vvdw6            = _mm256_mul_pd(c6_00,VV);
 270             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 271             fvdw6            = _mm256_mul_pd(c6_00,FF);
 272
 273             /* CUBIC SPLINE TABLE REPULSION */
 274             vfitab           = _mm_add_epi32(vfitab,ifour);
 275             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 276             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 277             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 278             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 279             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 280             Heps             = _mm256_mul_pd(vfeps,H);
 281             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 282             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 283             vvdw12           = _mm256_mul_pd(c12_00,VV);
 284             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 285             fvdw12           = _mm256_mul_pd(c12_00,FF);
 286             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 287             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 288
 289             /* Update potential sum for this i atom from the interaction with this j atom. */
 290             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 291
 292             fscal            = fvdw;
 293
 294             /* Calculate temporary vectorial force */
 295             tx               = _mm256_mul_pd(fscal,dx00);
 296             ty               = _mm256_mul_pd(fscal,dy00);
 297             tz               = _mm256_mul_pd(fscal,dz00);
 298
 299             /* Update vectorial force */
 300             fix0             = _mm256_add_pd(fix0,tx);
 301             fiy0             = _mm256_add_pd(fiy0,ty);
 302             fiz0             = _mm256_add_pd(fiz0,tz);
 303
 304             fjx0             = _mm256_add_pd(fjx0,tx);
 305             fjy0             = _mm256_add_pd(fjy0,ty);
 306             fjz0             = _mm256_add_pd(fjz0,tz);
 307
 308             /**************************
 309              * CALCULATE INTERACTIONS *
 310              **************************/
 311
 312             /* Compute parameters for interactions between i and j atoms */
 313             qq10             = _mm256_mul_pd(iq1,jq0);
 314
 315             /* REACTION-FIELD ELECTROSTATICS */
 316             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 317             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 318
 319             /* Update potential sum for this i atom from the interaction with this j atom. */
 320             velecsum         = _mm256_add_pd(velecsum,velec);
 321
 322             fscal            = felec;
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = _mm256_mul_pd(fscal,dx10);
 326             ty               = _mm256_mul_pd(fscal,dy10);
 327             tz               = _mm256_mul_pd(fscal,dz10);
 328
 329             /* Update vectorial force */
 330             fix1             = _mm256_add_pd(fix1,tx);
 331             fiy1             = _mm256_add_pd(fiy1,ty);
 332             fiz1             = _mm256_add_pd(fiz1,tz);
 333
 334             fjx0             = _mm256_add_pd(fjx0,tx);
 335             fjy0             = _mm256_add_pd(fjy0,ty);
 336             fjz0             = _mm256_add_pd(fjz0,tz);
 337
 338             /**************************
 339              * CALCULATE INTERACTIONS *
 340              **************************/
 341
 342             /* Compute parameters for interactions between i and j atoms */
 343             qq20             = _mm256_mul_pd(iq2,jq0);
 344
 345             /* REACTION-FIELD ELECTROSTATICS */
 346             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 347             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 348
 349             /* Update potential sum for this i atom from the interaction with this j atom. */
 350             velecsum         = _mm256_add_pd(velecsum,velec);
 351
 352             fscal            = felec;
 353
 354             /* Calculate temporary vectorial force */
 355             tx               = _mm256_mul_pd(fscal,dx20);
 356             ty               = _mm256_mul_pd(fscal,dy20);
 357             tz               = _mm256_mul_pd(fscal,dz20);
 358
 359             /* Update vectorial force */
 360             fix2             = _mm256_add_pd(fix2,tx);
 361             fiy2             = _mm256_add_pd(fiy2,ty);
 362             fiz2             = _mm256_add_pd(fiz2,tz);
 363
 364             fjx0             = _mm256_add_pd(fjx0,tx);
 365             fjy0             = _mm256_add_pd(fjy0,ty);
 366             fjz0             = _mm256_add_pd(fjz0,tz);
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             /* Compute parameters for interactions between i and j atoms */
 373             qq30             = _mm256_mul_pd(iq3,jq0);
 374
 375             /* REACTION-FIELD ELECTROSTATICS */
 376             velec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
 377             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
 378
 379             /* Update potential sum for this i atom from the interaction with this j atom. */
 380             velecsum         = _mm256_add_pd(velecsum,velec);
 381
 382             fscal            = felec;
 383
 384             /* Calculate temporary vectorial force */
 385             tx               = _mm256_mul_pd(fscal,dx30);
 386             ty               = _mm256_mul_pd(fscal,dy30);
 387             tz               = _mm256_mul_pd(fscal,dz30);
 388
 389             /* Update vectorial force */
 390             fix3             = _mm256_add_pd(fix3,tx);
 391             fiy3             = _mm256_add_pd(fiy3,ty);
 392             fiz3             = _mm256_add_pd(fiz3,tz);
 393
 394             fjx0             = _mm256_add_pd(fjx0,tx);
 395             fjy0             = _mm256_add_pd(fjy0,ty);
 396             fjz0             = _mm256_add_pd(fjz0,tz);
 397
 398             fjptrA             = f+j_coord_offsetA;
 399             fjptrB             = f+j_coord_offsetB;
 400             fjptrC             = f+j_coord_offsetC;
 401             fjptrD             = f+j_coord_offsetD;
 402
 403             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 404
 405             /* Inner loop uses 155 flops */
 406         }
 407
 408         if(jidx<j_index_end)
 409         {
 410
 411             /* Get j neighbor index, and coordinate index */
 412             jnrlistA         = jjnr[jidx];
 413             jnrlistB         = jjnr[jidx+1];
 414             jnrlistC         = jjnr[jidx+2];
 415             jnrlistD         = jjnr[jidx+3];
 416             /* Sign of each element will be negative for non-real atoms.
 417              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 418              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 419              */
 420             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 421
 422             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 423             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 424             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 425
 426             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 427             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 428             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 429             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 430             j_coord_offsetA  = DIM*jnrA;
 431             j_coord_offsetB  = DIM*jnrB;
 432             j_coord_offsetC  = DIM*jnrC;
 433             j_coord_offsetD  = DIM*jnrD;
 434
 435             /* load j atom coordinates */
 436             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 437                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 438                                                  &jx0,&jy0,&jz0);
 439
 440             /* Calculate displacement vector */
 441             dx00             = _mm256_sub_pd(ix0,jx0);
 442             dy00             = _mm256_sub_pd(iy0,jy0);
 443             dz00             = _mm256_sub_pd(iz0,jz0);
 444             dx10             = _mm256_sub_pd(ix1,jx0);
 445             dy10             = _mm256_sub_pd(iy1,jy0);
 446             dz10             = _mm256_sub_pd(iz1,jz0);
 447             dx20             = _mm256_sub_pd(ix2,jx0);
 448             dy20             = _mm256_sub_pd(iy2,jy0);
 449             dz20             = _mm256_sub_pd(iz2,jz0);
 450             dx30             = _mm256_sub_pd(ix3,jx0);
 451             dy30             = _mm256_sub_pd(iy3,jy0);
 452             dz30             = _mm256_sub_pd(iz3,jz0);
 453
 454             /* Calculate squared distance and things based on it */
 455             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 456             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 457             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 458             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 459
 460             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 461             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 462             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 463             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 464
 465             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 466             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 467             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 468
 469             /* Load parameters for j particles */
 470             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 471                                                                  charge+jnrC+0,charge+jnrD+0);
 472             vdwjidx0A        = 2*vdwtype[jnrA+0];
 473             vdwjidx0B        = 2*vdwtype[jnrB+0];
 474             vdwjidx0C        = 2*vdwtype[jnrC+0];
 475             vdwjidx0D        = 2*vdwtype[jnrD+0];
 476
 477             fjx0             = _mm256_setzero_pd();
 478             fjy0             = _mm256_setzero_pd();
 479             fjz0             = _mm256_setzero_pd();
 480
 481             /**************************
 482              * CALCULATE INTERACTIONS *
 483              **************************/
 484
 485             r00              = _mm256_mul_pd(rsq00,rinv00);
 486             r00              = _mm256_andnot_pd(dummy_mask,r00);
 487
 488             /* Compute parameters for interactions between i and j atoms */
 489             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 490                                             vdwioffsetptr0+vdwjidx0B,
 491                                             vdwioffsetptr0+vdwjidx0C,
 492                                             vdwioffsetptr0+vdwjidx0D,
 493                                             &c6_00,&c12_00);
 494
 495             /* Calculate table index by multiplying r with table scale and truncate to integer */
 496             rt               = _mm256_mul_pd(r00,vftabscale);
 497             vfitab           = _mm256_cvttpd_epi32(rt);
 498             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 499             vfitab           = _mm_slli_epi32(vfitab,3);
 500
 501             /* CUBIC SPLINE TABLE DISPERSION */
 502             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 503             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 504             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 505             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 506             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 507             Heps             = _mm256_mul_pd(vfeps,H);
 508             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 509             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 510             vvdw6            = _mm256_mul_pd(c6_00,VV);
 511             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 512             fvdw6            = _mm256_mul_pd(c6_00,FF);
 513
 514             /* CUBIC SPLINE TABLE REPULSION */
 515             vfitab           = _mm_add_epi32(vfitab,ifour);
 516             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 517             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 518             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 519             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 520             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 521             Heps             = _mm256_mul_pd(vfeps,H);
 522             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 523             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 524             vvdw12           = _mm256_mul_pd(c12_00,VV);
 525             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 526             fvdw12           = _mm256_mul_pd(c12_00,FF);
 527             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 528             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 529
 530             /* Update potential sum for this i atom from the interaction with this j atom. */
 531             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 532             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 533
 534             fscal            = fvdw;
 535
 536             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 537
 538             /* Calculate temporary vectorial force */
 539             tx               = _mm256_mul_pd(fscal,dx00);
 540             ty               = _mm256_mul_pd(fscal,dy00);
 541             tz               = _mm256_mul_pd(fscal,dz00);
 542
 543             /* Update vectorial force */
 544             fix0             = _mm256_add_pd(fix0,tx);
 545             fiy0             = _mm256_add_pd(fiy0,ty);
 546             fiz0             = _mm256_add_pd(fiz0,tz);
 547
 548             fjx0             = _mm256_add_pd(fjx0,tx);
 549             fjy0             = _mm256_add_pd(fjy0,ty);
 550             fjz0             = _mm256_add_pd(fjz0,tz);
 551
 552             /**************************
 553              * CALCULATE INTERACTIONS *
 554              **************************/
 555
 556             /* Compute parameters for interactions between i and j atoms */
 557             qq10             = _mm256_mul_pd(iq1,jq0);
 558
 559             /* REACTION-FIELD ELECTROSTATICS */
 560             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 561             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 562
 563             /* Update potential sum for this i atom from the interaction with this j atom. */
 564             velec            = _mm256_andnot_pd(dummy_mask,velec);
 565             velecsum         = _mm256_add_pd(velecsum,velec);
 566
 567             fscal            = felec;
 568
 569             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 570
 571             /* Calculate temporary vectorial force */
 572             tx               = _mm256_mul_pd(fscal,dx10);
 573             ty               = _mm256_mul_pd(fscal,dy10);
 574             tz               = _mm256_mul_pd(fscal,dz10);
 575
 576             /* Update vectorial force */
 577             fix1             = _mm256_add_pd(fix1,tx);
 578             fiy1             = _mm256_add_pd(fiy1,ty);
 579             fiz1             = _mm256_add_pd(fiz1,tz);
 580
 581             fjx0             = _mm256_add_pd(fjx0,tx);
 582             fjy0             = _mm256_add_pd(fjy0,ty);
 583             fjz0             = _mm256_add_pd(fjz0,tz);
 584
 585             /**************************
 586              * CALCULATE INTERACTIONS *
 587              **************************/
 588
 589             /* Compute parameters for interactions between i and j atoms */
 590             qq20             = _mm256_mul_pd(iq2,jq0);
 591
 592             /* REACTION-FIELD ELECTROSTATICS */
 593             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 594             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 595
 596             /* Update potential sum for this i atom from the interaction with this j atom. */
 597             velec            = _mm256_andnot_pd(dummy_mask,velec);
 598             velecsum         = _mm256_add_pd(velecsum,velec);
 599
 600             fscal            = felec;
 601
 602             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 603
 604             /* Calculate temporary vectorial force */
 605             tx               = _mm256_mul_pd(fscal,dx20);
 606             ty               = _mm256_mul_pd(fscal,dy20);
 607             tz               = _mm256_mul_pd(fscal,dz20);
 608
 609             /* Update vectorial force */
 610             fix2             = _mm256_add_pd(fix2,tx);
 611             fiy2             = _mm256_add_pd(fiy2,ty);
 612             fiz2             = _mm256_add_pd(fiz2,tz);
 613
 614             fjx0             = _mm256_add_pd(fjx0,tx);
 615             fjy0             = _mm256_add_pd(fjy0,ty);
 616             fjz0             = _mm256_add_pd(fjz0,tz);
 617
 618             /**************************
 619              * CALCULATE INTERACTIONS *
 620              **************************/
 621
 622             /* Compute parameters for interactions between i and j atoms */
 623             qq30             = _mm256_mul_pd(iq3,jq0);
 624
 625             /* REACTION-FIELD ELECTROSTATICS */
 626             velec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
 627             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
 628
 629             /* Update potential sum for this i atom from the interaction with this j atom. */
 630             velec            = _mm256_andnot_pd(dummy_mask,velec);
 631             velecsum         = _mm256_add_pd(velecsum,velec);
 632
 633             fscal            = felec;
 634
 635             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 636
 637             /* Calculate temporary vectorial force */
 638             tx               = _mm256_mul_pd(fscal,dx30);
 639             ty               = _mm256_mul_pd(fscal,dy30);
 640             tz               = _mm256_mul_pd(fscal,dz30);
 641
 642             /* Update vectorial force */
 643             fix3             = _mm256_add_pd(fix3,tx);
 644             fiy3             = _mm256_add_pd(fiy3,ty);
 645             fiz3             = _mm256_add_pd(fiz3,tz);
 646
 647             fjx0             = _mm256_add_pd(fjx0,tx);
 648             fjy0             = _mm256_add_pd(fjy0,ty);
 649             fjz0             = _mm256_add_pd(fjz0,tz);
 650
 651             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 652             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 653             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 654             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 655
 656             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 657
 658             /* Inner loop uses 156 flops */
 659         }
 660
 661         /* End of innermost loop */
 662
 663         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 664                                                  f+i_coord_offset,fshift+i_shift_offset);
 665
 666         ggid                        = gid[iidx];
 667         /* Update potential energies */
 668         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 669         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 670
 671         /* Increment number of inner iterations */
 672         inneriter                  += j_index_end - j_index_start;
 673
 674         /* Outer loop uses 26 flops */
 675     }
 676
 677     /* Increment number of outer iterations */
 678     outeriter        += nri;
 679
 680     /* Update outer/inner flops */
 681
 682     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*156);
 683 }
 684 /*
 685  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_256_double
 686  * Electrostatics interaction: ReactionField
 687  * VdW interaction:            CubicSplineTable
 688  * Geometry:                   Water4-Particle
 689  * Calculate force/pot:        Force
 690  */
 691 void
 692 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_256_double
 693                     (t_nblist * gmx_restrict                nlist,
 694                      rvec * gmx_restrict                    xx,
 695                      rvec * gmx_restrict                    ff,
 696                      t_forcerec * gmx_restrict              fr,
 697                      t_mdatoms * gmx_restrict               mdatoms,
 698                      nb_kernel_data_t * gmx_restrict        kernel_data,
 699                      t_nrnb * gmx_restrict                  nrnb)
 700 {
 701     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 702      * just 0 for non-waters.
 703      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 704      * jnr indices corresponding to data put in the four positions in the SIMD register.
 705      */
 706     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 707     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 708     int              jnrA,jnrB,jnrC,jnrD;
 709     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 710     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 711     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 712     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 713     real             rcutoff_scalar;
 714     real             *shiftvec,*fshift,*x,*f;
 715     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 716     real             scratch[4*DIM];
 717     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 718     real *           vdwioffsetptr0;
 719     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 720     real *           vdwioffsetptr1;
 721     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 722     real *           vdwioffsetptr2;
 723     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 724     real *           vdwioffsetptr3;
 725     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 726     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 727     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 728     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 729     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 730     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 731     __m256d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 732     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 733     real             *charge;
 734     int              nvdwtype;
 735     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 736     int              *vdwtype;
 737     real             *vdwparam;
 738     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 739     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 740     __m128i          vfitab;
 741     __m128i          ifour       = _mm_set1_epi32(4);
 742     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 743     real             *vftab;
 744     __m256d          dummy_mask,cutoff_mask;
 745     __m128           tmpmask0,tmpmask1;
 746     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 747     __m256d          one     = _mm256_set1_pd(1.0);
 748     __m256d          two     = _mm256_set1_pd(2.0);
 749     x                = xx[0];
 750     f                = ff[0];
 751
 752     nri              = nlist->nri;
 753     iinr             = nlist->iinr;
 754     jindex           = nlist->jindex;
 755     jjnr             = nlist->jjnr;
 756     shiftidx         = nlist->shift;
 757     gid              = nlist->gid;
 758     shiftvec         = fr->shift_vec[0];
 759     fshift           = fr->fshift[0];
 760     facel            = _mm256_set1_pd(fr->epsfac);
 761     charge           = mdatoms->chargeA;
 762     krf              = _mm256_set1_pd(fr->ic->k_rf);
 763     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 764     crf              = _mm256_set1_pd(fr->ic->c_rf);
 765     nvdwtype         = fr->ntype;
 766     vdwparam         = fr->nbfp;
 767     vdwtype          = mdatoms->typeA;
 768
 769     vftab            = kernel_data->table_vdw->data;
 770     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 771
 772     /* Setup water-specific parameters */
 773     inr              = nlist->iinr[0];
 774     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 775     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 776     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 777     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 778
 779     /* Avoid stupid compiler warnings */
 780     jnrA = jnrB = jnrC = jnrD = 0;
 781     j_coord_offsetA = 0;
 782     j_coord_offsetB = 0;
 783     j_coord_offsetC = 0;
 784     j_coord_offsetD = 0;
 785
 786     outeriter        = 0;
 787     inneriter        = 0;
 788
 789     for(iidx=0;iidx<4*DIM;iidx++)
 790     {
 791         scratch[iidx] = 0.0;
 792     }
 793
 794     /* Start outer loop over neighborlists */
 795     for(iidx=0; iidx<nri; iidx++)
 796     {
 797         /* Load shift vector for this list */
 798         i_shift_offset   = DIM*shiftidx[iidx];
 799
 800         /* Load limits for loop over neighbors */
 801         j_index_start    = jindex[iidx];
 802         j_index_end      = jindex[iidx+1];
 803
 804         /* Get outer coordinate index */
 805         inr              = iinr[iidx];
 806         i_coord_offset   = DIM*inr;
 807
 808         /* Load i particle coords and add shift vector */
 809         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 810                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 811
 812         fix0             = _mm256_setzero_pd();
 813         fiy0             = _mm256_setzero_pd();
 814         fiz0             = _mm256_setzero_pd();
 815         fix1             = _mm256_setzero_pd();
 816         fiy1             = _mm256_setzero_pd();
 817         fiz1             = _mm256_setzero_pd();
 818         fix2             = _mm256_setzero_pd();
 819         fiy2             = _mm256_setzero_pd();
 820         fiz2             = _mm256_setzero_pd();
 821         fix3             = _mm256_setzero_pd();
 822         fiy3             = _mm256_setzero_pd();
 823         fiz3             = _mm256_setzero_pd();
 824
 825         /* Start inner kernel loop */
 826         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 827         {
 828
 829             /* Get j neighbor index, and coordinate index */
 830             jnrA             = jjnr[jidx];
 831             jnrB             = jjnr[jidx+1];
 832             jnrC             = jjnr[jidx+2];
 833             jnrD             = jjnr[jidx+3];
 834             j_coord_offsetA  = DIM*jnrA;
 835             j_coord_offsetB  = DIM*jnrB;
 836             j_coord_offsetC  = DIM*jnrC;
 837             j_coord_offsetD  = DIM*jnrD;
 838
 839             /* load j atom coordinates */
 840             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 841                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 842                                                  &jx0,&jy0,&jz0);
 843
 844             /* Calculate displacement vector */
 845             dx00             = _mm256_sub_pd(ix0,jx0);
 846             dy00             = _mm256_sub_pd(iy0,jy0);
 847             dz00             = _mm256_sub_pd(iz0,jz0);
 848             dx10             = _mm256_sub_pd(ix1,jx0);
 849             dy10             = _mm256_sub_pd(iy1,jy0);
 850             dz10             = _mm256_sub_pd(iz1,jz0);
 851             dx20             = _mm256_sub_pd(ix2,jx0);
 852             dy20             = _mm256_sub_pd(iy2,jy0);
 853             dz20             = _mm256_sub_pd(iz2,jz0);
 854             dx30             = _mm256_sub_pd(ix3,jx0);
 855             dy30             = _mm256_sub_pd(iy3,jy0);
 856             dz30             = _mm256_sub_pd(iz3,jz0);
 857
 858             /* Calculate squared distance and things based on it */
 859             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 860             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 861             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 862             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
 863
 864             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 865             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 866             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 867             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
 868
 869             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 870             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 871             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
 872
 873             /* Load parameters for j particles */
 874             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 875                                                                  charge+jnrC+0,charge+jnrD+0);
 876             vdwjidx0A        = 2*vdwtype[jnrA+0];
 877             vdwjidx0B        = 2*vdwtype[jnrB+0];
 878             vdwjidx0C        = 2*vdwtype[jnrC+0];
 879             vdwjidx0D        = 2*vdwtype[jnrD+0];
 880
 881             fjx0             = _mm256_setzero_pd();
 882             fjy0             = _mm256_setzero_pd();
 883             fjz0             = _mm256_setzero_pd();
 884
 885             /**************************
 886              * CALCULATE INTERACTIONS *
 887              **************************/
 888
 889             r00              = _mm256_mul_pd(rsq00,rinv00);
 890
 891             /* Compute parameters for interactions between i and j atoms */
 892             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 893                                             vdwioffsetptr0+vdwjidx0B,
 894                                             vdwioffsetptr0+vdwjidx0C,
 895                                             vdwioffsetptr0+vdwjidx0D,
 896                                             &c6_00,&c12_00);
 897
 898             /* Calculate table index by multiplying r with table scale and truncate to integer */
 899             rt               = _mm256_mul_pd(r00,vftabscale);
 900             vfitab           = _mm256_cvttpd_epi32(rt);
 901             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 902             vfitab           = _mm_slli_epi32(vfitab,3);
 903
 904             /* CUBIC SPLINE TABLE DISPERSION */
 905             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 906             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 907             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 908             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 909             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 910             Heps             = _mm256_mul_pd(vfeps,H);
 911             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 912             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 913             fvdw6            = _mm256_mul_pd(c6_00,FF);
 914
 915             /* CUBIC SPLINE TABLE REPULSION */
 916             vfitab           = _mm_add_epi32(vfitab,ifour);
 917             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 918             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 919             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 920             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 921             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 922             Heps             = _mm256_mul_pd(vfeps,H);
 923             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 924             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 925             fvdw12           = _mm256_mul_pd(c12_00,FF);
 926             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 927
 928             fscal            = fvdw;
 929
 930             /* Calculate temporary vectorial force */
 931             tx               = _mm256_mul_pd(fscal,dx00);
 932             ty               = _mm256_mul_pd(fscal,dy00);
 933             tz               = _mm256_mul_pd(fscal,dz00);
 934
 935             /* Update vectorial force */
 936             fix0             = _mm256_add_pd(fix0,tx);
 937             fiy0             = _mm256_add_pd(fiy0,ty);
 938             fiz0             = _mm256_add_pd(fiz0,tz);
 939
 940             fjx0             = _mm256_add_pd(fjx0,tx);
 941             fjy0             = _mm256_add_pd(fjy0,ty);
 942             fjz0             = _mm256_add_pd(fjz0,tz);
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             /* Compute parameters for interactions between i and j atoms */
 949             qq10             = _mm256_mul_pd(iq1,jq0);
 950
 951             /* REACTION-FIELD ELECTROSTATICS */
 952             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 953
 954             fscal            = felec;
 955
 956             /* Calculate temporary vectorial force */
 957             tx               = _mm256_mul_pd(fscal,dx10);
 958             ty               = _mm256_mul_pd(fscal,dy10);
 959             tz               = _mm256_mul_pd(fscal,dz10);
 960
 961             /* Update vectorial force */
 962             fix1             = _mm256_add_pd(fix1,tx);
 963             fiy1             = _mm256_add_pd(fiy1,ty);
 964             fiz1             = _mm256_add_pd(fiz1,tz);
 965
 966             fjx0             = _mm256_add_pd(fjx0,tx);
 967             fjy0             = _mm256_add_pd(fjy0,ty);
 968             fjz0             = _mm256_add_pd(fjz0,tz);
 969
 970             /**************************
 971              * CALCULATE INTERACTIONS *
 972              **************************/
 973
 974             /* Compute parameters for interactions between i and j atoms */
 975             qq20             = _mm256_mul_pd(iq2,jq0);
 976
 977             /* REACTION-FIELD ELECTROSTATICS */
 978             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 979
 980             fscal            = felec;
 981
 982             /* Calculate temporary vectorial force */
 983             tx               = _mm256_mul_pd(fscal,dx20);
 984             ty               = _mm256_mul_pd(fscal,dy20);
 985             tz               = _mm256_mul_pd(fscal,dz20);
 986
 987             /* Update vectorial force */
 988             fix2             = _mm256_add_pd(fix2,tx);
 989             fiy2             = _mm256_add_pd(fiy2,ty);
 990             fiz2             = _mm256_add_pd(fiz2,tz);
 991
 992             fjx0             = _mm256_add_pd(fjx0,tx);
 993             fjy0             = _mm256_add_pd(fjy0,ty);
 994             fjz0             = _mm256_add_pd(fjz0,tz);
 995
 996             /**************************
 997              * CALCULATE INTERACTIONS *
 998              **************************/
 999
1000             /* Compute parameters for interactions between i and j atoms */
1001             qq30             = _mm256_mul_pd(iq3,jq0);
1002
1003             /* REACTION-FIELD ELECTROSTATICS */
1004             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1005
1006             fscal            = felec;
1007
1008             /* Calculate temporary vectorial force */
1009             tx               = _mm256_mul_pd(fscal,dx30);
1010             ty               = _mm256_mul_pd(fscal,dy30);
1011             tz               = _mm256_mul_pd(fscal,dz30);
1012
1013             /* Update vectorial force */
1014             fix3             = _mm256_add_pd(fix3,tx);
1015             fiy3             = _mm256_add_pd(fiy3,ty);
1016             fiz3             = _mm256_add_pd(fiz3,tz);
1017
1018             fjx0             = _mm256_add_pd(fjx0,tx);
1019             fjy0             = _mm256_add_pd(fjy0,ty);
1020             fjz0             = _mm256_add_pd(fjz0,tz);
1021
1022             fjptrA             = f+j_coord_offsetA;
1023             fjptrB             = f+j_coord_offsetB;
1024             fjptrC             = f+j_coord_offsetC;
1025             fjptrD             = f+j_coord_offsetD;
1026
1027             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1028
1029             /* Inner loop uses 132 flops */
1030         }
1031
1032         if(jidx<j_index_end)
1033         {
1034
1035             /* Get j neighbor index, and coordinate index */
1036             jnrlistA         = jjnr[jidx];
1037             jnrlistB         = jjnr[jidx+1];
1038             jnrlistC         = jjnr[jidx+2];
1039             jnrlistD         = jjnr[jidx+3];
1040             /* Sign of each element will be negative for non-real atoms.
1041              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1042              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1043              */
1044             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1045
1046             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1047             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1048             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1049
1050             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1051             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1052             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1053             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1054             j_coord_offsetA  = DIM*jnrA;
1055             j_coord_offsetB  = DIM*jnrB;
1056             j_coord_offsetC  = DIM*jnrC;
1057             j_coord_offsetD  = DIM*jnrD;
1058
1059             /* load j atom coordinates */
1060             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1061                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1062                                                  &jx0,&jy0,&jz0);
1063
1064             /* Calculate displacement vector */
1065             dx00             = _mm256_sub_pd(ix0,jx0);
1066             dy00             = _mm256_sub_pd(iy0,jy0);
1067             dz00             = _mm256_sub_pd(iz0,jz0);
1068             dx10             = _mm256_sub_pd(ix1,jx0);
1069             dy10             = _mm256_sub_pd(iy1,jy0);
1070             dz10             = _mm256_sub_pd(iz1,jz0);
1071             dx20             = _mm256_sub_pd(ix2,jx0);
1072             dy20             = _mm256_sub_pd(iy2,jy0);
1073             dz20             = _mm256_sub_pd(iz2,jz0);
1074             dx30             = _mm256_sub_pd(ix3,jx0);
1075             dy30             = _mm256_sub_pd(iy3,jy0);
1076             dz30             = _mm256_sub_pd(iz3,jz0);
1077
1078             /* Calculate squared distance and things based on it */
1079             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1080             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1081             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1082             rsq30            = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1083
1084             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1085             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1086             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1087             rinv30           = gmx_mm256_invsqrt_pd(rsq30);
1088
1089             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1090             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1091             rinvsq30         = _mm256_mul_pd(rinv30,rinv30);
1092
1093             /* Load parameters for j particles */
1094             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1095                                                                  charge+jnrC+0,charge+jnrD+0);
1096             vdwjidx0A        = 2*vdwtype[jnrA+0];
1097             vdwjidx0B        = 2*vdwtype[jnrB+0];
1098             vdwjidx0C        = 2*vdwtype[jnrC+0];
1099             vdwjidx0D        = 2*vdwtype[jnrD+0];
1100
1101             fjx0             = _mm256_setzero_pd();
1102             fjy0             = _mm256_setzero_pd();
1103             fjz0             = _mm256_setzero_pd();
1104
1105             /**************************
1106              * CALCULATE INTERACTIONS *
1107              **************************/
1108
1109             r00              = _mm256_mul_pd(rsq00,rinv00);
1110             r00              = _mm256_andnot_pd(dummy_mask,r00);
1111
1112             /* Compute parameters for interactions between i and j atoms */
1113             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1114                                             vdwioffsetptr0+vdwjidx0B,
1115                                             vdwioffsetptr0+vdwjidx0C,
1116                                             vdwioffsetptr0+vdwjidx0D,
1117                                             &c6_00,&c12_00);
1118
1119             /* Calculate table index by multiplying r with table scale and truncate to integer */
1120             rt               = _mm256_mul_pd(r00,vftabscale);
1121             vfitab           = _mm256_cvttpd_epi32(rt);
1122             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1123             vfitab           = _mm_slli_epi32(vfitab,3);
1124
1125             /* CUBIC SPLINE TABLE DISPERSION */
1126             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1127             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1128             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1129             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1130             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1131             Heps             = _mm256_mul_pd(vfeps,H);
1132             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1133             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1134             fvdw6            = _mm256_mul_pd(c6_00,FF);
1135
1136             /* CUBIC SPLINE TABLE REPULSION */
1137             vfitab           = _mm_add_epi32(vfitab,ifour);
1138             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1139             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1140             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1141             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1142             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1143             Heps             = _mm256_mul_pd(vfeps,H);
1144             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1145             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1146             fvdw12           = _mm256_mul_pd(c12_00,FF);
1147             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1148
1149             fscal            = fvdw;
1150
1151             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1152
1153             /* Calculate temporary vectorial force */
1154             tx               = _mm256_mul_pd(fscal,dx00);
1155             ty               = _mm256_mul_pd(fscal,dy00);
1156             tz               = _mm256_mul_pd(fscal,dz00);
1157
1158             /* Update vectorial force */
1159             fix0             = _mm256_add_pd(fix0,tx);
1160             fiy0             = _mm256_add_pd(fiy0,ty);
1161             fiz0             = _mm256_add_pd(fiz0,tz);
1162
1163             fjx0             = _mm256_add_pd(fjx0,tx);
1164             fjy0             = _mm256_add_pd(fjy0,ty);
1165             fjz0             = _mm256_add_pd(fjz0,tz);
1166
1167             /**************************
1168              * CALCULATE INTERACTIONS *
1169              **************************/
1170
1171             /* Compute parameters for interactions between i and j atoms */
1172             qq10             = _mm256_mul_pd(iq1,jq0);
1173
1174             /* REACTION-FIELD ELECTROSTATICS */
1175             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1176
1177             fscal            = felec;
1178
1179             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1180
1181             /* Calculate temporary vectorial force */
1182             tx               = _mm256_mul_pd(fscal,dx10);
1183             ty               = _mm256_mul_pd(fscal,dy10);
1184             tz               = _mm256_mul_pd(fscal,dz10);
1185
1186             /* Update vectorial force */
1187             fix1             = _mm256_add_pd(fix1,tx);
1188             fiy1             = _mm256_add_pd(fiy1,ty);
1189             fiz1             = _mm256_add_pd(fiz1,tz);
1190
1191             fjx0             = _mm256_add_pd(fjx0,tx);
1192             fjy0             = _mm256_add_pd(fjy0,ty);
1193             fjz0             = _mm256_add_pd(fjz0,tz);
1194
1195             /**************************
1196              * CALCULATE INTERACTIONS *
1197              **************************/
1198
1199             /* Compute parameters for interactions between i and j atoms */
1200             qq20             = _mm256_mul_pd(iq2,jq0);
1201
1202             /* REACTION-FIELD ELECTROSTATICS */
1203             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1204
1205             fscal            = felec;
1206
1207             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1208
1209             /* Calculate temporary vectorial force */
1210             tx               = _mm256_mul_pd(fscal,dx20);
1211             ty               = _mm256_mul_pd(fscal,dy20);
1212             tz               = _mm256_mul_pd(fscal,dz20);
1213
1214             /* Update vectorial force */
1215             fix2             = _mm256_add_pd(fix2,tx);
1216             fiy2             = _mm256_add_pd(fiy2,ty);
1217             fiz2             = _mm256_add_pd(fiz2,tz);
1218
1219             fjx0             = _mm256_add_pd(fjx0,tx);
1220             fjy0             = _mm256_add_pd(fjy0,ty);
1221             fjz0             = _mm256_add_pd(fjz0,tz);
1222
1223             /**************************
1224              * CALCULATE INTERACTIONS *
1225              **************************/
1226
1227             /* Compute parameters for interactions between i and j atoms */
1228             qq30             = _mm256_mul_pd(iq3,jq0);
1229
1230             /* REACTION-FIELD ELECTROSTATICS */
1231             felec            = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1232
1233             fscal            = felec;
1234
1235             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1236
1237             /* Calculate temporary vectorial force */
1238             tx               = _mm256_mul_pd(fscal,dx30);
1239             ty               = _mm256_mul_pd(fscal,dy30);
1240             tz               = _mm256_mul_pd(fscal,dz30);
1241
1242             /* Update vectorial force */
1243             fix3             = _mm256_add_pd(fix3,tx);
1244             fiy3             = _mm256_add_pd(fiy3,ty);
1245             fiz3             = _mm256_add_pd(fiz3,tz);
1246
1247             fjx0             = _mm256_add_pd(fjx0,tx);
1248             fjy0             = _mm256_add_pd(fjy0,ty);
1249             fjz0             = _mm256_add_pd(fjz0,tz);
1250
1251             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1252             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1253             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1254             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1255
1256             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1257
1258             /* Inner loop uses 133 flops */
1259         }
1260
1261         /* End of innermost loop */
1262
1263         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1264                                                  f+i_coord_offset,fshift+i_shift_offset);
1265
1266         /* Increment number of inner iterations */
1267         inneriter                  += j_index_end - j_index_start;
1268
1269         /* Outer loop uses 24 flops */
1270     }
1271
1272     /* Increment number of outer iterations */
1273     outeriter        += nri;
1274
1275     /* Update outer/inner flops */
1276
1277     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*133);
1278 }