src/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_avx_256_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_single 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_single.h"
  34 #include "kernelutil_x86_avx_256_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_avx_256_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_avx_256_single
  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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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              jnrE,jnrF,jnrG,jnrH;
  62     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  63     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  64     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  65     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  66     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  67     real             rcutoff_scalar;
  68     real             *shiftvec,*fshift,*x,*f;
  69     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  70     real             scratch[4*DIM];
  71     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  72     real *           vdwioffsetptr0;
  73     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     real *           vdwioffsetptr1;
  75     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     real *           vdwioffsetptr2;
  77     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     real *           vdwioffsetptr3;
  79     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  81     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  83     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  84     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  85     __m256           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  86     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  87     real             *charge;
  88     int              nvdwtype;
  89     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  90     int              *vdwtype;
  91     real             *vdwparam;
  92     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  93     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  94     __m256i          vfitab;
  95     __m128i          vfitab_lo,vfitab_hi;
  96     __m128i          ifour       = _mm_set1_epi32(4);
  97     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  98     real             *vftab;
  99     __m256           dummy_mask,cutoff_mask;
 100     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 101     __m256           one     = _mm256_set1_ps(1.0);
 102     __m256           two     = _mm256_set1_ps(2.0);
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = _mm256_set1_ps(fr->epsfac);
 115     charge           = mdatoms->chargeA;
 116     krf              = _mm256_set1_ps(fr->ic->k_rf);
 117     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 118     crf              = _mm256_set1_ps(fr->ic->c_rf);
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     vftab            = kernel_data->table_vdw->data;
 124     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 129     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 130     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 131     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 132
 133     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 134     rcutoff_scalar   = fr->rcoulomb;
 135     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 136     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 137
 138     /* Avoid stupid compiler warnings */
 139     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 140     j_coord_offsetA = 0;
 141     j_coord_offsetB = 0;
 142     j_coord_offsetC = 0;
 143     j_coord_offsetD = 0;
 144     j_coord_offsetE = 0;
 145     j_coord_offsetF = 0;
 146     j_coord_offsetG = 0;
 147     j_coord_offsetH = 0;
 148
 149     outeriter        = 0;
 150     inneriter        = 0;
 151
 152     for(iidx=0;iidx<4*DIM;iidx++)
 153     {
 154         scratch[iidx] = 0.0;
 155     }
 156
 157     /* Start outer loop over neighborlists */
 158     for(iidx=0; iidx<nri; iidx++)
 159     {
 160         /* Load shift vector for this list */
 161         i_shift_offset   = DIM*shiftidx[iidx];
 162
 163         /* Load limits for loop over neighbors */
 164         j_index_start    = jindex[iidx];
 165         j_index_end      = jindex[iidx+1];
 166
 167         /* Get outer coordinate index */
 168         inr              = iinr[iidx];
 169         i_coord_offset   = DIM*inr;
 170
 171         /* Load i particle coords and add shift vector */
 172         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 173                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 174
 175         fix0             = _mm256_setzero_ps();
 176         fiy0             = _mm256_setzero_ps();
 177         fiz0             = _mm256_setzero_ps();
 178         fix1             = _mm256_setzero_ps();
 179         fiy1             = _mm256_setzero_ps();
 180         fiz1             = _mm256_setzero_ps();
 181         fix2             = _mm256_setzero_ps();
 182         fiy2             = _mm256_setzero_ps();
 183         fiz2             = _mm256_setzero_ps();
 184         fix3             = _mm256_setzero_ps();
 185         fiy3             = _mm256_setzero_ps();
 186         fiz3             = _mm256_setzero_ps();
 187
 188         /* Reset potential sums */
 189         velecsum         = _mm256_setzero_ps();
 190         vvdwsum          = _mm256_setzero_ps();
 191
 192         /* Start inner kernel loop */
 193         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 194         {
 195
 196             /* Get j neighbor index, and coordinate index */
 197             jnrA             = jjnr[jidx];
 198             jnrB             = jjnr[jidx+1];
 199             jnrC             = jjnr[jidx+2];
 200             jnrD             = jjnr[jidx+3];
 201             jnrE             = jjnr[jidx+4];
 202             jnrF             = jjnr[jidx+5];
 203             jnrG             = jjnr[jidx+6];
 204             jnrH             = jjnr[jidx+7];
 205             j_coord_offsetA  = DIM*jnrA;
 206             j_coord_offsetB  = DIM*jnrB;
 207             j_coord_offsetC  = DIM*jnrC;
 208             j_coord_offsetD  = DIM*jnrD;
 209             j_coord_offsetE  = DIM*jnrE;
 210             j_coord_offsetF  = DIM*jnrF;
 211             j_coord_offsetG  = DIM*jnrG;
 212             j_coord_offsetH  = DIM*jnrH;
 213
 214             /* load j atom coordinates */
 215             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 216                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 217                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 218                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 219                                                  &jx0,&jy0,&jz0);
 220
 221             /* Calculate displacement vector */
 222             dx00             = _mm256_sub_ps(ix0,jx0);
 223             dy00             = _mm256_sub_ps(iy0,jy0);
 224             dz00             = _mm256_sub_ps(iz0,jz0);
 225             dx10             = _mm256_sub_ps(ix1,jx0);
 226             dy10             = _mm256_sub_ps(iy1,jy0);
 227             dz10             = _mm256_sub_ps(iz1,jz0);
 228             dx20             = _mm256_sub_ps(ix2,jx0);
 229             dy20             = _mm256_sub_ps(iy2,jy0);
 230             dz20             = _mm256_sub_ps(iz2,jz0);
 231             dx30             = _mm256_sub_ps(ix3,jx0);
 232             dy30             = _mm256_sub_ps(iy3,jy0);
 233             dz30             = _mm256_sub_ps(iz3,jz0);
 234
 235             /* Calculate squared distance and things based on it */
 236             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 237             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 238             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 239             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
 240
 241             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 242             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 243             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 244             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
 245
 246             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 247             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 248             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
 249
 250             /* Load parameters for j particles */
 251             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 252                                                                  charge+jnrC+0,charge+jnrD+0,
 253                                                                  charge+jnrE+0,charge+jnrF+0,
 254                                                                  charge+jnrG+0,charge+jnrH+0);
 255             vdwjidx0A        = 2*vdwtype[jnrA+0];
 256             vdwjidx0B        = 2*vdwtype[jnrB+0];
 257             vdwjidx0C        = 2*vdwtype[jnrC+0];
 258             vdwjidx0D        = 2*vdwtype[jnrD+0];
 259             vdwjidx0E        = 2*vdwtype[jnrE+0];
 260             vdwjidx0F        = 2*vdwtype[jnrF+0];
 261             vdwjidx0G        = 2*vdwtype[jnrG+0];
 262             vdwjidx0H        = 2*vdwtype[jnrH+0];
 263
 264             fjx0             = _mm256_setzero_ps();
 265             fjy0             = _mm256_setzero_ps();
 266             fjz0             = _mm256_setzero_ps();
 267
 268             /**************************
 269              * CALCULATE INTERACTIONS *
 270              **************************/
 271
 272             r00              = _mm256_mul_ps(rsq00,rinv00);
 273
 274             /* Compute parameters for interactions between i and j atoms */
 275             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 276                                             vdwioffsetptr0+vdwjidx0B,
 277                                             vdwioffsetptr0+vdwjidx0C,
 278                                             vdwioffsetptr0+vdwjidx0D,
 279                                             vdwioffsetptr0+vdwjidx0E,
 280                                             vdwioffsetptr0+vdwjidx0F,
 281                                             vdwioffsetptr0+vdwjidx0G,
 282                                             vdwioffsetptr0+vdwjidx0H,
 283                                             &c6_00,&c12_00);
 284
 285             /* Calculate table index by multiplying r with table scale and truncate to integer */
 286             rt               = _mm256_mul_ps(r00,vftabscale);
 287             vfitab           = _mm256_cvttps_epi32(rt);
 288             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 289             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 290             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 291             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 292             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 293             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 294
 295             /* CUBIC SPLINE TABLE DISPERSION */
 296             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 297                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 298             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 299                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 300             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 301                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 302             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 303                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 304             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 305             Heps             = _mm256_mul_ps(vfeps,H);
 306             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 307             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 308             vvdw6            = _mm256_mul_ps(c6_00,VV);
 309             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 310             fvdw6            = _mm256_mul_ps(c6_00,FF);
 311
 312             /* CUBIC SPLINE TABLE REPULSION */
 313             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 314             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 315             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 316                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 317             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 318                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 319             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 320                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 321             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 322                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 323             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 324             Heps             = _mm256_mul_ps(vfeps,H);
 325             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 326             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 327             vvdw12           = _mm256_mul_ps(c12_00,VV);
 328             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 329             fvdw12           = _mm256_mul_ps(c12_00,FF);
 330             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 331             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 332
 333             /* Update potential sum for this i atom from the interaction with this j atom. */
 334             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 335
 336             fscal            = fvdw;
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = _mm256_mul_ps(fscal,dx00);
 340             ty               = _mm256_mul_ps(fscal,dy00);
 341             tz               = _mm256_mul_ps(fscal,dz00);
 342
 343             /* Update vectorial force */
 344             fix0             = _mm256_add_ps(fix0,tx);
 345             fiy0             = _mm256_add_ps(fiy0,ty);
 346             fiz0             = _mm256_add_ps(fiz0,tz);
 347
 348             fjx0             = _mm256_add_ps(fjx0,tx);
 349             fjy0             = _mm256_add_ps(fjy0,ty);
 350             fjz0             = _mm256_add_ps(fjz0,tz);
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 357             {
 358
 359             /* Compute parameters for interactions between i and j atoms */
 360             qq10             = _mm256_mul_ps(iq1,jq0);
 361
 362             /* REACTION-FIELD ELECTROSTATICS */
 363             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 364             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 365
 366             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 367
 368             /* Update potential sum for this i atom from the interaction with this j atom. */
 369             velec            = _mm256_and_ps(velec,cutoff_mask);
 370             velecsum         = _mm256_add_ps(velecsum,velec);
 371
 372             fscal            = felec;
 373
 374             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 375
 376             /* Calculate temporary vectorial force */
 377             tx               = _mm256_mul_ps(fscal,dx10);
 378             ty               = _mm256_mul_ps(fscal,dy10);
 379             tz               = _mm256_mul_ps(fscal,dz10);
 380
 381             /* Update vectorial force */
 382             fix1             = _mm256_add_ps(fix1,tx);
 383             fiy1             = _mm256_add_ps(fiy1,ty);
 384             fiz1             = _mm256_add_ps(fiz1,tz);
 385
 386             fjx0             = _mm256_add_ps(fjx0,tx);
 387             fjy0             = _mm256_add_ps(fjy0,ty);
 388             fjz0             = _mm256_add_ps(fjz0,tz);
 389
 390             }
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 397             {
 398
 399             /* Compute parameters for interactions between i and j atoms */
 400             qq20             = _mm256_mul_ps(iq2,jq0);
 401
 402             /* REACTION-FIELD ELECTROSTATICS */
 403             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 404             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 405
 406             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 407
 408             /* Update potential sum for this i atom from the interaction with this j atom. */
 409             velec            = _mm256_and_ps(velec,cutoff_mask);
 410             velecsum         = _mm256_add_ps(velecsum,velec);
 411
 412             fscal            = felec;
 413
 414             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 415
 416             /* Calculate temporary vectorial force */
 417             tx               = _mm256_mul_ps(fscal,dx20);
 418             ty               = _mm256_mul_ps(fscal,dy20);
 419             tz               = _mm256_mul_ps(fscal,dz20);
 420
 421             /* Update vectorial force */
 422             fix2             = _mm256_add_ps(fix2,tx);
 423             fiy2             = _mm256_add_ps(fiy2,ty);
 424             fiz2             = _mm256_add_ps(fiz2,tz);
 425
 426             fjx0             = _mm256_add_ps(fjx0,tx);
 427             fjy0             = _mm256_add_ps(fjy0,ty);
 428             fjz0             = _mm256_add_ps(fjz0,tz);
 429
 430             }
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 437             {
 438
 439             /* Compute parameters for interactions between i and j atoms */
 440             qq30             = _mm256_mul_ps(iq3,jq0);
 441
 442             /* REACTION-FIELD ELECTROSTATICS */
 443             velec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
 444             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
 445
 446             cutoff_mask      = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
 447
 448             /* Update potential sum for this i atom from the interaction with this j atom. */
 449             velec            = _mm256_and_ps(velec,cutoff_mask);
 450             velecsum         = _mm256_add_ps(velecsum,velec);
 451
 452             fscal            = felec;
 453
 454             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 455
 456             /* Calculate temporary vectorial force */
 457             tx               = _mm256_mul_ps(fscal,dx30);
 458             ty               = _mm256_mul_ps(fscal,dy30);
 459             tz               = _mm256_mul_ps(fscal,dz30);
 460
 461             /* Update vectorial force */
 462             fix3             = _mm256_add_ps(fix3,tx);
 463             fiy3             = _mm256_add_ps(fiy3,ty);
 464             fiz3             = _mm256_add_ps(fiz3,tz);
 465
 466             fjx0             = _mm256_add_ps(fjx0,tx);
 467             fjy0             = _mm256_add_ps(fjy0,ty);
 468             fjz0             = _mm256_add_ps(fjz0,tz);
 469
 470             }
 471
 472             fjptrA             = f+j_coord_offsetA;
 473             fjptrB             = f+j_coord_offsetB;
 474             fjptrC             = f+j_coord_offsetC;
 475             fjptrD             = f+j_coord_offsetD;
 476             fjptrE             = f+j_coord_offsetE;
 477             fjptrF             = f+j_coord_offsetF;
 478             fjptrG             = f+j_coord_offsetG;
 479             fjptrH             = f+j_coord_offsetH;
 480
 481             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 482
 483             /* Inner loop uses 167 flops */
 484         }
 485
 486         if(jidx<j_index_end)
 487         {
 488
 489             /* Get j neighbor index, and coordinate index */
 490             jnrlistA         = jjnr[jidx];
 491             jnrlistB         = jjnr[jidx+1];
 492             jnrlistC         = jjnr[jidx+2];
 493             jnrlistD         = jjnr[jidx+3];
 494             jnrlistE         = jjnr[jidx+4];
 495             jnrlistF         = jjnr[jidx+5];
 496             jnrlistG         = jjnr[jidx+6];
 497             jnrlistH         = jjnr[jidx+7];
 498             /* Sign of each element will be negative for non-real atoms.
 499              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 500              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 501              */
 502             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 503                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 504
 505             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 506             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 507             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 508             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 509             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 510             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 511             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 512             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 513             j_coord_offsetA  = DIM*jnrA;
 514             j_coord_offsetB  = DIM*jnrB;
 515             j_coord_offsetC  = DIM*jnrC;
 516             j_coord_offsetD  = DIM*jnrD;
 517             j_coord_offsetE  = DIM*jnrE;
 518             j_coord_offsetF  = DIM*jnrF;
 519             j_coord_offsetG  = DIM*jnrG;
 520             j_coord_offsetH  = DIM*jnrH;
 521
 522             /* load j atom coordinates */
 523             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 524                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 525                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 526                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 527                                                  &jx0,&jy0,&jz0);
 528
 529             /* Calculate displacement vector */
 530             dx00             = _mm256_sub_ps(ix0,jx0);
 531             dy00             = _mm256_sub_ps(iy0,jy0);
 532             dz00             = _mm256_sub_ps(iz0,jz0);
 533             dx10             = _mm256_sub_ps(ix1,jx0);
 534             dy10             = _mm256_sub_ps(iy1,jy0);
 535             dz10             = _mm256_sub_ps(iz1,jz0);
 536             dx20             = _mm256_sub_ps(ix2,jx0);
 537             dy20             = _mm256_sub_ps(iy2,jy0);
 538             dz20             = _mm256_sub_ps(iz2,jz0);
 539             dx30             = _mm256_sub_ps(ix3,jx0);
 540             dy30             = _mm256_sub_ps(iy3,jy0);
 541             dz30             = _mm256_sub_ps(iz3,jz0);
 542
 543             /* Calculate squared distance and things based on it */
 544             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 545             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 546             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 547             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
 548
 549             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 550             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 551             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 552             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
 553
 554             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 555             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 556             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
 557
 558             /* Load parameters for j particles */
 559             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 560                                                                  charge+jnrC+0,charge+jnrD+0,
 561                                                                  charge+jnrE+0,charge+jnrF+0,
 562                                                                  charge+jnrG+0,charge+jnrH+0);
 563             vdwjidx0A        = 2*vdwtype[jnrA+0];
 564             vdwjidx0B        = 2*vdwtype[jnrB+0];
 565             vdwjidx0C        = 2*vdwtype[jnrC+0];
 566             vdwjidx0D        = 2*vdwtype[jnrD+0];
 567             vdwjidx0E        = 2*vdwtype[jnrE+0];
 568             vdwjidx0F        = 2*vdwtype[jnrF+0];
 569             vdwjidx0G        = 2*vdwtype[jnrG+0];
 570             vdwjidx0H        = 2*vdwtype[jnrH+0];
 571
 572             fjx0             = _mm256_setzero_ps();
 573             fjy0             = _mm256_setzero_ps();
 574             fjz0             = _mm256_setzero_ps();
 575
 576             /**************************
 577              * CALCULATE INTERACTIONS *
 578              **************************/
 579
 580             r00              = _mm256_mul_ps(rsq00,rinv00);
 581             r00              = _mm256_andnot_ps(dummy_mask,r00);
 582
 583             /* Compute parameters for interactions between i and j atoms */
 584             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 585                                             vdwioffsetptr0+vdwjidx0B,
 586                                             vdwioffsetptr0+vdwjidx0C,
 587                                             vdwioffsetptr0+vdwjidx0D,
 588                                             vdwioffsetptr0+vdwjidx0E,
 589                                             vdwioffsetptr0+vdwjidx0F,
 590                                             vdwioffsetptr0+vdwjidx0G,
 591                                             vdwioffsetptr0+vdwjidx0H,
 592                                             &c6_00,&c12_00);
 593
 594             /* Calculate table index by multiplying r with table scale and truncate to integer */
 595             rt               = _mm256_mul_ps(r00,vftabscale);
 596             vfitab           = _mm256_cvttps_epi32(rt);
 597             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 598             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 599             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 600             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 601             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 602             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 603
 604             /* CUBIC SPLINE TABLE DISPERSION */
 605             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 606                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 607             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 608                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 609             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 610                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 611             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 612                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 613             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 614             Heps             = _mm256_mul_ps(vfeps,H);
 615             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 616             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 617             vvdw6            = _mm256_mul_ps(c6_00,VV);
 618             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 619             fvdw6            = _mm256_mul_ps(c6_00,FF);
 620
 621             /* CUBIC SPLINE TABLE REPULSION */
 622             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 623             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 624             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 625                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 626             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 627                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 628             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 629                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 630             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 631                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 632             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 633             Heps             = _mm256_mul_ps(vfeps,H);
 634             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 635             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 636             vvdw12           = _mm256_mul_ps(c12_00,VV);
 637             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 638             fvdw12           = _mm256_mul_ps(c12_00,FF);
 639             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 640             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 641
 642             /* Update potential sum for this i atom from the interaction with this j atom. */
 643             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 644             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 645
 646             fscal            = fvdw;
 647
 648             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 649
 650             /* Calculate temporary vectorial force */
 651             tx               = _mm256_mul_ps(fscal,dx00);
 652             ty               = _mm256_mul_ps(fscal,dy00);
 653             tz               = _mm256_mul_ps(fscal,dz00);
 654
 655             /* Update vectorial force */
 656             fix0             = _mm256_add_ps(fix0,tx);
 657             fiy0             = _mm256_add_ps(fiy0,ty);
 658             fiz0             = _mm256_add_ps(fiz0,tz);
 659
 660             fjx0             = _mm256_add_ps(fjx0,tx);
 661             fjy0             = _mm256_add_ps(fjy0,ty);
 662             fjz0             = _mm256_add_ps(fjz0,tz);
 663
 664             /**************************
 665              * CALCULATE INTERACTIONS *
 666              **************************/
 667
 668             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 669             {
 670
 671             /* Compute parameters for interactions between i and j atoms */
 672             qq10             = _mm256_mul_ps(iq1,jq0);
 673
 674             /* REACTION-FIELD ELECTROSTATICS */
 675             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 676             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 677
 678             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 679
 680             /* Update potential sum for this i atom from the interaction with this j atom. */
 681             velec            = _mm256_and_ps(velec,cutoff_mask);
 682             velec            = _mm256_andnot_ps(dummy_mask,velec);
 683             velecsum         = _mm256_add_ps(velecsum,velec);
 684
 685             fscal            = felec;
 686
 687             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 688
 689             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 690
 691             /* Calculate temporary vectorial force */
 692             tx               = _mm256_mul_ps(fscal,dx10);
 693             ty               = _mm256_mul_ps(fscal,dy10);
 694             tz               = _mm256_mul_ps(fscal,dz10);
 695
 696             /* Update vectorial force */
 697             fix1             = _mm256_add_ps(fix1,tx);
 698             fiy1             = _mm256_add_ps(fiy1,ty);
 699             fiz1             = _mm256_add_ps(fiz1,tz);
 700
 701             fjx0             = _mm256_add_ps(fjx0,tx);
 702             fjy0             = _mm256_add_ps(fjy0,ty);
 703             fjz0             = _mm256_add_ps(fjz0,tz);
 704
 705             }
 706
 707             /**************************
 708              * CALCULATE INTERACTIONS *
 709              **************************/
 710
 711             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 712             {
 713
 714             /* Compute parameters for interactions between i and j atoms */
 715             qq20             = _mm256_mul_ps(iq2,jq0);
 716
 717             /* REACTION-FIELD ELECTROSTATICS */
 718             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 719             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 720
 721             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 722
 723             /* Update potential sum for this i atom from the interaction with this j atom. */
 724             velec            = _mm256_and_ps(velec,cutoff_mask);
 725             velec            = _mm256_andnot_ps(dummy_mask,velec);
 726             velecsum         = _mm256_add_ps(velecsum,velec);
 727
 728             fscal            = felec;
 729
 730             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 731
 732             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 733
 734             /* Calculate temporary vectorial force */
 735             tx               = _mm256_mul_ps(fscal,dx20);
 736             ty               = _mm256_mul_ps(fscal,dy20);
 737             tz               = _mm256_mul_ps(fscal,dz20);
 738
 739             /* Update vectorial force */
 740             fix2             = _mm256_add_ps(fix2,tx);
 741             fiy2             = _mm256_add_ps(fiy2,ty);
 742             fiz2             = _mm256_add_ps(fiz2,tz);
 743
 744             fjx0             = _mm256_add_ps(fjx0,tx);
 745             fjy0             = _mm256_add_ps(fjy0,ty);
 746             fjz0             = _mm256_add_ps(fjz0,tz);
 747
 748             }
 749
 750             /**************************
 751              * CALCULATE INTERACTIONS *
 752              **************************/
 753
 754             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 755             {
 756
 757             /* Compute parameters for interactions between i and j atoms */
 758             qq30             = _mm256_mul_ps(iq3,jq0);
 759
 760             /* REACTION-FIELD ELECTROSTATICS */
 761             velec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
 762             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
 763
 764             cutoff_mask      = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
 765
 766             /* Update potential sum for this i atom from the interaction with this j atom. */
 767             velec            = _mm256_and_ps(velec,cutoff_mask);
 768             velec            = _mm256_andnot_ps(dummy_mask,velec);
 769             velecsum         = _mm256_add_ps(velecsum,velec);
 770
 771             fscal            = felec;
 772
 773             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 774
 775             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 776
 777             /* Calculate temporary vectorial force */
 778             tx               = _mm256_mul_ps(fscal,dx30);
 779             ty               = _mm256_mul_ps(fscal,dy30);
 780             tz               = _mm256_mul_ps(fscal,dz30);
 781
 782             /* Update vectorial force */
 783             fix3             = _mm256_add_ps(fix3,tx);
 784             fiy3             = _mm256_add_ps(fiy3,ty);
 785             fiz3             = _mm256_add_ps(fiz3,tz);
 786
 787             fjx0             = _mm256_add_ps(fjx0,tx);
 788             fjy0             = _mm256_add_ps(fjy0,ty);
 789             fjz0             = _mm256_add_ps(fjz0,tz);
 790
 791             }
 792
 793             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 794             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 795             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 796             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 797             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 798             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 799             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 800             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 801
 802             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 803
 804             /* Inner loop uses 168 flops */
 805         }
 806
 807         /* End of innermost loop */
 808
 809         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 810                                                  f+i_coord_offset,fshift+i_shift_offset);
 811
 812         ggid                        = gid[iidx];
 813         /* Update potential energies */
 814         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 815         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 816
 817         /* Increment number of inner iterations */
 818         inneriter                  += j_index_end - j_index_start;
 819
 820         /* Outer loop uses 26 flops */
 821     }
 822
 823     /* Increment number of outer iterations */
 824     outeriter        += nri;
 825
 826     /* Update outer/inner flops */
 827
 828     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*168);
 829 }
 830 /*
 831  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_avx_256_single
 832  * Electrostatics interaction: ReactionField
 833  * VdW interaction:            CubicSplineTable
 834  * Geometry:                   Water4-Particle
 835  * Calculate force/pot:        Force
 836  */
 837 void
 838 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_avx_256_single
 839                     (t_nblist * gmx_restrict                nlist,
 840                      rvec * gmx_restrict                    xx,
 841                      rvec * gmx_restrict                    ff,
 842                      t_forcerec * gmx_restrict              fr,
 843                      t_mdatoms * gmx_restrict               mdatoms,
 844                      nb_kernel_data_t * gmx_restrict        kernel_data,
 845                      t_nrnb * gmx_restrict                  nrnb)
 846 {
 847     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 848      * just 0 for non-waters.
 849      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 850      * jnr indices corresponding to data put in the four positions in the SIMD register.
 851      */
 852     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 853     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 854     int              jnrA,jnrB,jnrC,jnrD;
 855     int              jnrE,jnrF,jnrG,jnrH;
 856     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 857     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 858     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 859     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 860     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 861     real             rcutoff_scalar;
 862     real             *shiftvec,*fshift,*x,*f;
 863     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 864     real             scratch[4*DIM];
 865     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 866     real *           vdwioffsetptr0;
 867     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 868     real *           vdwioffsetptr1;
 869     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 870     real *           vdwioffsetptr2;
 871     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 872     real *           vdwioffsetptr3;
 873     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 874     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 875     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 876     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 877     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 878     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 879     __m256           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 880     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 881     real             *charge;
 882     int              nvdwtype;
 883     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 884     int              *vdwtype;
 885     real             *vdwparam;
 886     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 887     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 888     __m256i          vfitab;
 889     __m128i          vfitab_lo,vfitab_hi;
 890     __m128i          ifour       = _mm_set1_epi32(4);
 891     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 892     real             *vftab;
 893     __m256           dummy_mask,cutoff_mask;
 894     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 895     __m256           one     = _mm256_set1_ps(1.0);
 896     __m256           two     = _mm256_set1_ps(2.0);
 897     x                = xx[0];
 898     f                = ff[0];
 899
 900     nri              = nlist->nri;
 901     iinr             = nlist->iinr;
 902     jindex           = nlist->jindex;
 903     jjnr             = nlist->jjnr;
 904     shiftidx         = nlist->shift;
 905     gid              = nlist->gid;
 906     shiftvec         = fr->shift_vec[0];
 907     fshift           = fr->fshift[0];
 908     facel            = _mm256_set1_ps(fr->epsfac);
 909     charge           = mdatoms->chargeA;
 910     krf              = _mm256_set1_ps(fr->ic->k_rf);
 911     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 912     crf              = _mm256_set1_ps(fr->ic->c_rf);
 913     nvdwtype         = fr->ntype;
 914     vdwparam         = fr->nbfp;
 915     vdwtype          = mdatoms->typeA;
 916
 917     vftab            = kernel_data->table_vdw->data;
 918     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 919
 920     /* Setup water-specific parameters */
 921     inr              = nlist->iinr[0];
 922     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 923     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 924     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 925     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 926
 927     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 928     rcutoff_scalar   = fr->rcoulomb;
 929     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 930     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 931
 932     /* Avoid stupid compiler warnings */
 933     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 934     j_coord_offsetA = 0;
 935     j_coord_offsetB = 0;
 936     j_coord_offsetC = 0;
 937     j_coord_offsetD = 0;
 938     j_coord_offsetE = 0;
 939     j_coord_offsetF = 0;
 940     j_coord_offsetG = 0;
 941     j_coord_offsetH = 0;
 942
 943     outeriter        = 0;
 944     inneriter        = 0;
 945
 946     for(iidx=0;iidx<4*DIM;iidx++)
 947     {
 948         scratch[iidx] = 0.0;
 949     }
 950
 951     /* Start outer loop over neighborlists */
 952     for(iidx=0; iidx<nri; iidx++)
 953     {
 954         /* Load shift vector for this list */
 955         i_shift_offset   = DIM*shiftidx[iidx];
 956
 957         /* Load limits for loop over neighbors */
 958         j_index_start    = jindex[iidx];
 959         j_index_end      = jindex[iidx+1];
 960
 961         /* Get outer coordinate index */
 962         inr              = iinr[iidx];
 963         i_coord_offset   = DIM*inr;
 964
 965         /* Load i particle coords and add shift vector */
 966         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 967                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 968
 969         fix0             = _mm256_setzero_ps();
 970         fiy0             = _mm256_setzero_ps();
 971         fiz0             = _mm256_setzero_ps();
 972         fix1             = _mm256_setzero_ps();
 973         fiy1             = _mm256_setzero_ps();
 974         fiz1             = _mm256_setzero_ps();
 975         fix2             = _mm256_setzero_ps();
 976         fiy2             = _mm256_setzero_ps();
 977         fiz2             = _mm256_setzero_ps();
 978         fix3             = _mm256_setzero_ps();
 979         fiy3             = _mm256_setzero_ps();
 980         fiz3             = _mm256_setzero_ps();
 981
 982         /* Start inner kernel loop */
 983         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 984         {
 985
 986             /* Get j neighbor index, and coordinate index */
 987             jnrA             = jjnr[jidx];
 988             jnrB             = jjnr[jidx+1];
 989             jnrC             = jjnr[jidx+2];
 990             jnrD             = jjnr[jidx+3];
 991             jnrE             = jjnr[jidx+4];
 992             jnrF             = jjnr[jidx+5];
 993             jnrG             = jjnr[jidx+6];
 994             jnrH             = jjnr[jidx+7];
 995             j_coord_offsetA  = DIM*jnrA;
 996             j_coord_offsetB  = DIM*jnrB;
 997             j_coord_offsetC  = DIM*jnrC;
 998             j_coord_offsetD  = DIM*jnrD;
 999             j_coord_offsetE  = DIM*jnrE;
1000             j_coord_offsetF  = DIM*jnrF;
1001             j_coord_offsetG  = DIM*jnrG;
1002             j_coord_offsetH  = DIM*jnrH;
1003
1004             /* load j atom coordinates */
1005             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1006                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1007                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1008                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1009                                                  &jx0,&jy0,&jz0);
1010
1011             /* Calculate displacement vector */
1012             dx00             = _mm256_sub_ps(ix0,jx0);
1013             dy00             = _mm256_sub_ps(iy0,jy0);
1014             dz00             = _mm256_sub_ps(iz0,jz0);
1015             dx10             = _mm256_sub_ps(ix1,jx0);
1016             dy10             = _mm256_sub_ps(iy1,jy0);
1017             dz10             = _mm256_sub_ps(iz1,jz0);
1018             dx20             = _mm256_sub_ps(ix2,jx0);
1019             dy20             = _mm256_sub_ps(iy2,jy0);
1020             dz20             = _mm256_sub_ps(iz2,jz0);
1021             dx30             = _mm256_sub_ps(ix3,jx0);
1022             dy30             = _mm256_sub_ps(iy3,jy0);
1023             dz30             = _mm256_sub_ps(iz3,jz0);
1024
1025             /* Calculate squared distance and things based on it */
1026             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1027             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1028             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1029             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1030
1031             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1032             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1033             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1034             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
1035
1036             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1037             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1038             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
1039
1040             /* Load parameters for j particles */
1041             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1042                                                                  charge+jnrC+0,charge+jnrD+0,
1043                                                                  charge+jnrE+0,charge+jnrF+0,
1044                                                                  charge+jnrG+0,charge+jnrH+0);
1045             vdwjidx0A        = 2*vdwtype[jnrA+0];
1046             vdwjidx0B        = 2*vdwtype[jnrB+0];
1047             vdwjidx0C        = 2*vdwtype[jnrC+0];
1048             vdwjidx0D        = 2*vdwtype[jnrD+0];
1049             vdwjidx0E        = 2*vdwtype[jnrE+0];
1050             vdwjidx0F        = 2*vdwtype[jnrF+0];
1051             vdwjidx0G        = 2*vdwtype[jnrG+0];
1052             vdwjidx0H        = 2*vdwtype[jnrH+0];
1053
1054             fjx0             = _mm256_setzero_ps();
1055             fjy0             = _mm256_setzero_ps();
1056             fjz0             = _mm256_setzero_ps();
1057
1058             /**************************
1059              * CALCULATE INTERACTIONS *
1060              **************************/
1061
1062             r00              = _mm256_mul_ps(rsq00,rinv00);
1063
1064             /* Compute parameters for interactions between i and j atoms */
1065             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1066                                             vdwioffsetptr0+vdwjidx0B,
1067                                             vdwioffsetptr0+vdwjidx0C,
1068                                             vdwioffsetptr0+vdwjidx0D,
1069                                             vdwioffsetptr0+vdwjidx0E,
1070                                             vdwioffsetptr0+vdwjidx0F,
1071                                             vdwioffsetptr0+vdwjidx0G,
1072                                             vdwioffsetptr0+vdwjidx0H,
1073                                             &c6_00,&c12_00);
1074
1075             /* Calculate table index by multiplying r with table scale and truncate to integer */
1076             rt               = _mm256_mul_ps(r00,vftabscale);
1077             vfitab           = _mm256_cvttps_epi32(rt);
1078             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1079             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1080             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
1081             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
1082             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
1083             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
1084
1085             /* CUBIC SPLINE TABLE DISPERSION */
1086             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1087                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1088             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1089                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1090             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1091                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1092             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1093                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1094             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1095             Heps             = _mm256_mul_ps(vfeps,H);
1096             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1097             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1098             fvdw6            = _mm256_mul_ps(c6_00,FF);
1099
1100             /* CUBIC SPLINE TABLE REPULSION */
1101             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
1102             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
1103             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1104                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1105             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1106                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1107             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1108                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1109             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1110                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1111             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1112             Heps             = _mm256_mul_ps(vfeps,H);
1113             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1114             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1115             fvdw12           = _mm256_mul_ps(c12_00,FF);
1116             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1117
1118             fscal            = fvdw;
1119
1120             /* Calculate temporary vectorial force */
1121             tx               = _mm256_mul_ps(fscal,dx00);
1122             ty               = _mm256_mul_ps(fscal,dy00);
1123             tz               = _mm256_mul_ps(fscal,dz00);
1124
1125             /* Update vectorial force */
1126             fix0             = _mm256_add_ps(fix0,tx);
1127             fiy0             = _mm256_add_ps(fiy0,ty);
1128             fiz0             = _mm256_add_ps(fiz0,tz);
1129
1130             fjx0             = _mm256_add_ps(fjx0,tx);
1131             fjy0             = _mm256_add_ps(fjy0,ty);
1132             fjz0             = _mm256_add_ps(fjz0,tz);
1133
1134             /**************************
1135              * CALCULATE INTERACTIONS *
1136              **************************/
1137
1138             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1139             {
1140
1141             /* Compute parameters for interactions between i and j atoms */
1142             qq10             = _mm256_mul_ps(iq1,jq0);
1143
1144             /* REACTION-FIELD ELECTROSTATICS */
1145             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1146
1147             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1148
1149             fscal            = felec;
1150
1151             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1152
1153             /* Calculate temporary vectorial force */
1154             tx               = _mm256_mul_ps(fscal,dx10);
1155             ty               = _mm256_mul_ps(fscal,dy10);
1156             tz               = _mm256_mul_ps(fscal,dz10);
1157
1158             /* Update vectorial force */
1159             fix1             = _mm256_add_ps(fix1,tx);
1160             fiy1             = _mm256_add_ps(fiy1,ty);
1161             fiz1             = _mm256_add_ps(fiz1,tz);
1162
1163             fjx0             = _mm256_add_ps(fjx0,tx);
1164             fjy0             = _mm256_add_ps(fjy0,ty);
1165             fjz0             = _mm256_add_ps(fjz0,tz);
1166
1167             }
1168
1169             /**************************
1170              * CALCULATE INTERACTIONS *
1171              **************************/
1172
1173             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1174             {
1175
1176             /* Compute parameters for interactions between i and j atoms */
1177             qq20             = _mm256_mul_ps(iq2,jq0);
1178
1179             /* REACTION-FIELD ELECTROSTATICS */
1180             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1181
1182             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1183
1184             fscal            = felec;
1185
1186             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1187
1188             /* Calculate temporary vectorial force */
1189             tx               = _mm256_mul_ps(fscal,dx20);
1190             ty               = _mm256_mul_ps(fscal,dy20);
1191             tz               = _mm256_mul_ps(fscal,dz20);
1192
1193             /* Update vectorial force */
1194             fix2             = _mm256_add_ps(fix2,tx);
1195             fiy2             = _mm256_add_ps(fiy2,ty);
1196             fiz2             = _mm256_add_ps(fiz2,tz);
1197
1198             fjx0             = _mm256_add_ps(fjx0,tx);
1199             fjy0             = _mm256_add_ps(fjy0,ty);
1200             fjz0             = _mm256_add_ps(fjz0,tz);
1201
1202             }
1203
1204             /**************************
1205              * CALCULATE INTERACTIONS *
1206              **************************/
1207
1208             if (gmx_mm256_any_lt(rsq30,rcutoff2))
1209             {
1210
1211             /* Compute parameters for interactions between i and j atoms */
1212             qq30             = _mm256_mul_ps(iq3,jq0);
1213
1214             /* REACTION-FIELD ELECTROSTATICS */
1215             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1216
1217             cutoff_mask      = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1218
1219             fscal            = felec;
1220
1221             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1222
1223             /* Calculate temporary vectorial force */
1224             tx               = _mm256_mul_ps(fscal,dx30);
1225             ty               = _mm256_mul_ps(fscal,dy30);
1226             tz               = _mm256_mul_ps(fscal,dz30);
1227
1228             /* Update vectorial force */
1229             fix3             = _mm256_add_ps(fix3,tx);
1230             fiy3             = _mm256_add_ps(fiy3,ty);
1231             fiz3             = _mm256_add_ps(fiz3,tz);
1232
1233             fjx0             = _mm256_add_ps(fjx0,tx);
1234             fjy0             = _mm256_add_ps(fjy0,ty);
1235             fjz0             = _mm256_add_ps(fjz0,tz);
1236
1237             }
1238
1239             fjptrA             = f+j_coord_offsetA;
1240             fjptrB             = f+j_coord_offsetB;
1241             fjptrC             = f+j_coord_offsetC;
1242             fjptrD             = f+j_coord_offsetD;
1243             fjptrE             = f+j_coord_offsetE;
1244             fjptrF             = f+j_coord_offsetF;
1245             fjptrG             = f+j_coord_offsetG;
1246             fjptrH             = f+j_coord_offsetH;
1247
1248             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1249
1250             /* Inner loop uses 141 flops */
1251         }
1252
1253         if(jidx<j_index_end)
1254         {
1255
1256             /* Get j neighbor index, and coordinate index */
1257             jnrlistA         = jjnr[jidx];
1258             jnrlistB         = jjnr[jidx+1];
1259             jnrlistC         = jjnr[jidx+2];
1260             jnrlistD         = jjnr[jidx+3];
1261             jnrlistE         = jjnr[jidx+4];
1262             jnrlistF         = jjnr[jidx+5];
1263             jnrlistG         = jjnr[jidx+6];
1264             jnrlistH         = jjnr[jidx+7];
1265             /* Sign of each element will be negative for non-real atoms.
1266              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1267              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1268              */
1269             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1270                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1271
1272             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1273             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1274             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1275             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1276             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1277             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1278             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1279             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1280             j_coord_offsetA  = DIM*jnrA;
1281             j_coord_offsetB  = DIM*jnrB;
1282             j_coord_offsetC  = DIM*jnrC;
1283             j_coord_offsetD  = DIM*jnrD;
1284             j_coord_offsetE  = DIM*jnrE;
1285             j_coord_offsetF  = DIM*jnrF;
1286             j_coord_offsetG  = DIM*jnrG;
1287             j_coord_offsetH  = DIM*jnrH;
1288
1289             /* load j atom coordinates */
1290             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1291                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1292                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1293                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1294                                                  &jx0,&jy0,&jz0);
1295
1296             /* Calculate displacement vector */
1297             dx00             = _mm256_sub_ps(ix0,jx0);
1298             dy00             = _mm256_sub_ps(iy0,jy0);
1299             dz00             = _mm256_sub_ps(iz0,jz0);
1300             dx10             = _mm256_sub_ps(ix1,jx0);
1301             dy10             = _mm256_sub_ps(iy1,jy0);
1302             dz10             = _mm256_sub_ps(iz1,jz0);
1303             dx20             = _mm256_sub_ps(ix2,jx0);
1304             dy20             = _mm256_sub_ps(iy2,jy0);
1305             dz20             = _mm256_sub_ps(iz2,jz0);
1306             dx30             = _mm256_sub_ps(ix3,jx0);
1307             dy30             = _mm256_sub_ps(iy3,jy0);
1308             dz30             = _mm256_sub_ps(iz3,jz0);
1309
1310             /* Calculate squared distance and things based on it */
1311             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1312             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1313             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1314             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1315
1316             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1317             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1318             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1319             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
1320
1321             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1322             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1323             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
1324
1325             /* Load parameters for j particles */
1326             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1327                                                                  charge+jnrC+0,charge+jnrD+0,
1328                                                                  charge+jnrE+0,charge+jnrF+0,
1329                                                                  charge+jnrG+0,charge+jnrH+0);
1330             vdwjidx0A        = 2*vdwtype[jnrA+0];
1331             vdwjidx0B        = 2*vdwtype[jnrB+0];
1332             vdwjidx0C        = 2*vdwtype[jnrC+0];
1333             vdwjidx0D        = 2*vdwtype[jnrD+0];
1334             vdwjidx0E        = 2*vdwtype[jnrE+0];
1335             vdwjidx0F        = 2*vdwtype[jnrF+0];
1336             vdwjidx0G        = 2*vdwtype[jnrG+0];
1337             vdwjidx0H        = 2*vdwtype[jnrH+0];
1338
1339             fjx0             = _mm256_setzero_ps();
1340             fjy0             = _mm256_setzero_ps();
1341             fjz0             = _mm256_setzero_ps();
1342
1343             /**************************
1344              * CALCULATE INTERACTIONS *
1345              **************************/
1346
1347             r00              = _mm256_mul_ps(rsq00,rinv00);
1348             r00              = _mm256_andnot_ps(dummy_mask,r00);
1349
1350             /* Compute parameters for interactions between i and j atoms */
1351             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1352                                             vdwioffsetptr0+vdwjidx0B,
1353                                             vdwioffsetptr0+vdwjidx0C,
1354                                             vdwioffsetptr0+vdwjidx0D,
1355                                             vdwioffsetptr0+vdwjidx0E,
1356                                             vdwioffsetptr0+vdwjidx0F,
1357                                             vdwioffsetptr0+vdwjidx0G,
1358                                             vdwioffsetptr0+vdwjidx0H,
1359                                             &c6_00,&c12_00);
1360
1361             /* Calculate table index by multiplying r with table scale and truncate to integer */
1362             rt               = _mm256_mul_ps(r00,vftabscale);
1363             vfitab           = _mm256_cvttps_epi32(rt);
1364             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1365             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1366             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
1367             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
1368             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
1369             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
1370
1371             /* CUBIC SPLINE TABLE DISPERSION */
1372             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1373                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1374             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1375                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1376             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1377                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1378             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1379                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1380             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1381             Heps             = _mm256_mul_ps(vfeps,H);
1382             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1383             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1384             fvdw6            = _mm256_mul_ps(c6_00,FF);
1385
1386             /* CUBIC SPLINE TABLE REPULSION */
1387             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
1388             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
1389             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1390                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1391             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1392                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1393             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1394                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1395             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1396                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1397             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1398             Heps             = _mm256_mul_ps(vfeps,H);
1399             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1400             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1401             fvdw12           = _mm256_mul_ps(c12_00,FF);
1402             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1403
1404             fscal            = fvdw;
1405
1406             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1407
1408             /* Calculate temporary vectorial force */
1409             tx               = _mm256_mul_ps(fscal,dx00);
1410             ty               = _mm256_mul_ps(fscal,dy00);
1411             tz               = _mm256_mul_ps(fscal,dz00);
1412
1413             /* Update vectorial force */
1414             fix0             = _mm256_add_ps(fix0,tx);
1415             fiy0             = _mm256_add_ps(fiy0,ty);
1416             fiz0             = _mm256_add_ps(fiz0,tz);
1417
1418             fjx0             = _mm256_add_ps(fjx0,tx);
1419             fjy0             = _mm256_add_ps(fjy0,ty);
1420             fjz0             = _mm256_add_ps(fjz0,tz);
1421
1422             /**************************
1423              * CALCULATE INTERACTIONS *
1424              **************************/
1425
1426             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1427             {
1428
1429             /* Compute parameters for interactions between i and j atoms */
1430             qq10             = _mm256_mul_ps(iq1,jq0);
1431
1432             /* REACTION-FIELD ELECTROSTATICS */
1433             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1434
1435             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1436
1437             fscal            = felec;
1438
1439             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1440
1441             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1442
1443             /* Calculate temporary vectorial force */
1444             tx               = _mm256_mul_ps(fscal,dx10);
1445             ty               = _mm256_mul_ps(fscal,dy10);
1446             tz               = _mm256_mul_ps(fscal,dz10);
1447
1448             /* Update vectorial force */
1449             fix1             = _mm256_add_ps(fix1,tx);
1450             fiy1             = _mm256_add_ps(fiy1,ty);
1451             fiz1             = _mm256_add_ps(fiz1,tz);
1452
1453             fjx0             = _mm256_add_ps(fjx0,tx);
1454             fjy0             = _mm256_add_ps(fjy0,ty);
1455             fjz0             = _mm256_add_ps(fjz0,tz);
1456
1457             }
1458
1459             /**************************
1460              * CALCULATE INTERACTIONS *
1461              **************************/
1462
1463             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1464             {
1465
1466             /* Compute parameters for interactions between i and j atoms */
1467             qq20             = _mm256_mul_ps(iq2,jq0);
1468
1469             /* REACTION-FIELD ELECTROSTATICS */
1470             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1471
1472             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1473
1474             fscal            = felec;
1475
1476             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1477
1478             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1479
1480             /* Calculate temporary vectorial force */
1481             tx               = _mm256_mul_ps(fscal,dx20);
1482             ty               = _mm256_mul_ps(fscal,dy20);
1483             tz               = _mm256_mul_ps(fscal,dz20);
1484
1485             /* Update vectorial force */
1486             fix2             = _mm256_add_ps(fix2,tx);
1487             fiy2             = _mm256_add_ps(fiy2,ty);
1488             fiz2             = _mm256_add_ps(fiz2,tz);
1489
1490             fjx0             = _mm256_add_ps(fjx0,tx);
1491             fjy0             = _mm256_add_ps(fjy0,ty);
1492             fjz0             = _mm256_add_ps(fjz0,tz);
1493
1494             }
1495
1496             /**************************
1497              * CALCULATE INTERACTIONS *
1498              **************************/
1499
1500             if (gmx_mm256_any_lt(rsq30,rcutoff2))
1501             {
1502
1503             /* Compute parameters for interactions between i and j atoms */
1504             qq30             = _mm256_mul_ps(iq3,jq0);
1505
1506             /* REACTION-FIELD ELECTROSTATICS */
1507             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1508
1509             cutoff_mask      = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1510
1511             fscal            = felec;
1512
1513             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1514
1515             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1516
1517             /* Calculate temporary vectorial force */
1518             tx               = _mm256_mul_ps(fscal,dx30);
1519             ty               = _mm256_mul_ps(fscal,dy30);
1520             tz               = _mm256_mul_ps(fscal,dz30);
1521
1522             /* Update vectorial force */
1523             fix3             = _mm256_add_ps(fix3,tx);
1524             fiy3             = _mm256_add_ps(fiy3,ty);
1525             fiz3             = _mm256_add_ps(fiz3,tz);
1526
1527             fjx0             = _mm256_add_ps(fjx0,tx);
1528             fjy0             = _mm256_add_ps(fjy0,ty);
1529             fjz0             = _mm256_add_ps(fjz0,tz);
1530
1531             }
1532
1533             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1534             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1535             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1536             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1537             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1538             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1539             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1540             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1541
1542             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1543
1544             /* Inner loop uses 142 flops */
1545         }
1546
1547         /* End of innermost loop */
1548
1549         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1550                                                  f+i_coord_offset,fshift+i_shift_offset);
1551
1552         /* Increment number of inner iterations */
1553         inneriter                  += j_index_end - j_index_start;
1554
1555         /* Outer loop uses 24 flops */
1556     }
1557
1558     /* Increment number of outer iterations */
1559     outeriter        += nri;
1560
1561     /* Update outer/inner flops */
1562
1563     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*142);
1564 }