src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_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_ElecCSTab_VdwLJ_GeomP1P1_VF_avx_256_single
  38  * Electrostatics interaction: CubicSplineTable
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_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     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  75     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  84     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  85     __m256i          vfitab;
  86     __m128i          vfitab_lo,vfitab_hi;
  87     __m128i          ifour       = _mm_set1_epi32(4);
  88     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  89     real             *vftab;
  90     __m256           dummy_mask,cutoff_mask;
  91     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
  92     __m256           one     = _mm256_set1_ps(1.0);
  93     __m256           two     = _mm256_set1_ps(2.0);
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = _mm256_set1_ps(fr->epsfac);
 106     charge           = mdatoms->chargeA;
 107     nvdwtype         = fr->ntype;
 108     vdwparam         = fr->nbfp;
 109     vdwtype          = mdatoms->typeA;
 110
 111     vftab            = kernel_data->table_elec->data;
 112     vftabscale       = _mm256_set1_ps(kernel_data->table_elec->scale);
 113
 114     /* Avoid stupid compiler warnings */
 115     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 116     j_coord_offsetA = 0;
 117     j_coord_offsetB = 0;
 118     j_coord_offsetC = 0;
 119     j_coord_offsetD = 0;
 120     j_coord_offsetE = 0;
 121     j_coord_offsetF = 0;
 122     j_coord_offsetG = 0;
 123     j_coord_offsetH = 0;
 124
 125     outeriter        = 0;
 126     inneriter        = 0;
 127
 128     for(iidx=0;iidx<4*DIM;iidx++)
 129     {
 130         scratch[iidx] = 0.0;
 131     }
 132
 133     /* Start outer loop over neighborlists */
 134     for(iidx=0; iidx<nri; iidx++)
 135     {
 136         /* Load shift vector for this list */
 137         i_shift_offset   = DIM*shiftidx[iidx];
 138
 139         /* Load limits for loop over neighbors */
 140         j_index_start    = jindex[iidx];
 141         j_index_end      = jindex[iidx+1];
 142
 143         /* Get outer coordinate index */
 144         inr              = iinr[iidx];
 145         i_coord_offset   = DIM*inr;
 146
 147         /* Load i particle coords and add shift vector */
 148         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 149
 150         fix0             = _mm256_setzero_ps();
 151         fiy0             = _mm256_setzero_ps();
 152         fiz0             = _mm256_setzero_ps();
 153
 154         /* Load parameters for i particles */
 155         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 156         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 157
 158         /* Reset potential sums */
 159         velecsum         = _mm256_setzero_ps();
 160         vvdwsum          = _mm256_setzero_ps();
 161
 162         /* Start inner kernel loop */
 163         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 164         {
 165
 166             /* Get j neighbor index, and coordinate index */
 167             jnrA             = jjnr[jidx];
 168             jnrB             = jjnr[jidx+1];
 169             jnrC             = jjnr[jidx+2];
 170             jnrD             = jjnr[jidx+3];
 171             jnrE             = jjnr[jidx+4];
 172             jnrF             = jjnr[jidx+5];
 173             jnrG             = jjnr[jidx+6];
 174             jnrH             = jjnr[jidx+7];
 175             j_coord_offsetA  = DIM*jnrA;
 176             j_coord_offsetB  = DIM*jnrB;
 177             j_coord_offsetC  = DIM*jnrC;
 178             j_coord_offsetD  = DIM*jnrD;
 179             j_coord_offsetE  = DIM*jnrE;
 180             j_coord_offsetF  = DIM*jnrF;
 181             j_coord_offsetG  = DIM*jnrG;
 182             j_coord_offsetH  = DIM*jnrH;
 183
 184             /* load j atom coordinates */
 185             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 186                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 187                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 188                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 189                                                  &jx0,&jy0,&jz0);
 190
 191             /* Calculate displacement vector */
 192             dx00             = _mm256_sub_ps(ix0,jx0);
 193             dy00             = _mm256_sub_ps(iy0,jy0);
 194             dz00             = _mm256_sub_ps(iz0,jz0);
 195
 196             /* Calculate squared distance and things based on it */
 197             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 198
 199             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 200
 201             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 202
 203             /* Load parameters for j particles */
 204             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 205                                                                  charge+jnrC+0,charge+jnrD+0,
 206                                                                  charge+jnrE+0,charge+jnrF+0,
 207                                                                  charge+jnrG+0,charge+jnrH+0);
 208             vdwjidx0A        = 2*vdwtype[jnrA+0];
 209             vdwjidx0B        = 2*vdwtype[jnrB+0];
 210             vdwjidx0C        = 2*vdwtype[jnrC+0];
 211             vdwjidx0D        = 2*vdwtype[jnrD+0];
 212             vdwjidx0E        = 2*vdwtype[jnrE+0];
 213             vdwjidx0F        = 2*vdwtype[jnrF+0];
 214             vdwjidx0G        = 2*vdwtype[jnrG+0];
 215             vdwjidx0H        = 2*vdwtype[jnrH+0];
 216
 217             /**************************
 218              * CALCULATE INTERACTIONS *
 219              **************************/
 220
 221             r00              = _mm256_mul_ps(rsq00,rinv00);
 222
 223             /* Compute parameters for interactions between i and j atoms */
 224             qq00             = _mm256_mul_ps(iq0,jq0);
 225             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 226                                             vdwioffsetptr0+vdwjidx0B,
 227                                             vdwioffsetptr0+vdwjidx0C,
 228                                             vdwioffsetptr0+vdwjidx0D,
 229                                             vdwioffsetptr0+vdwjidx0E,
 230                                             vdwioffsetptr0+vdwjidx0F,
 231                                             vdwioffsetptr0+vdwjidx0G,
 232                                             vdwioffsetptr0+vdwjidx0H,
 233                                             &c6_00,&c12_00);
 234
 235             /* Calculate table index by multiplying r with table scale and truncate to integer */
 236             rt               = _mm256_mul_ps(r00,vftabscale);
 237             vfitab           = _mm256_cvttps_epi32(rt);
 238             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 239             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 240             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 241             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 242             vfitab_lo        = _mm_slli_epi32(vfitab_lo,2);
 243             vfitab_hi        = _mm_slli_epi32(vfitab_hi,2);
 244
 245             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 246             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 247                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 248             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 249                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 250             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 251                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 252             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 253                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 254             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 255             Heps             = _mm256_mul_ps(vfeps,H);
 256             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 257             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 258             velec            = _mm256_mul_ps(qq00,VV);
 259             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 260             felec            = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
 261
 262             /* LENNARD-JONES DISPERSION/REPULSION */
 263
 264             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 265             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 266             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 267             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 268             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 269
 270             /* Update potential sum for this i atom from the interaction with this j atom. */
 271             velecsum         = _mm256_add_ps(velecsum,velec);
 272             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 273
 274             fscal            = _mm256_add_ps(felec,fvdw);
 275
 276             /* Calculate temporary vectorial force */
 277             tx               = _mm256_mul_ps(fscal,dx00);
 278             ty               = _mm256_mul_ps(fscal,dy00);
 279             tz               = _mm256_mul_ps(fscal,dz00);
 280
 281             /* Update vectorial force */
 282             fix0             = _mm256_add_ps(fix0,tx);
 283             fiy0             = _mm256_add_ps(fiy0,ty);
 284             fiz0             = _mm256_add_ps(fiz0,tz);
 285
 286             fjptrA             = f+j_coord_offsetA;
 287             fjptrB             = f+j_coord_offsetB;
 288             fjptrC             = f+j_coord_offsetC;
 289             fjptrD             = f+j_coord_offsetD;
 290             fjptrE             = f+j_coord_offsetE;
 291             fjptrF             = f+j_coord_offsetF;
 292             fjptrG             = f+j_coord_offsetG;
 293             fjptrH             = f+j_coord_offsetH;
 294             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 295
 296             /* Inner loop uses 56 flops */
 297         }
 298
 299         if(jidx<j_index_end)
 300         {
 301
 302             /* Get j neighbor index, and coordinate index */
 303             jnrlistA         = jjnr[jidx];
 304             jnrlistB         = jjnr[jidx+1];
 305             jnrlistC         = jjnr[jidx+2];
 306             jnrlistD         = jjnr[jidx+3];
 307             jnrlistE         = jjnr[jidx+4];
 308             jnrlistF         = jjnr[jidx+5];
 309             jnrlistG         = jjnr[jidx+6];
 310             jnrlistH         = jjnr[jidx+7];
 311             /* Sign of each element will be negative for non-real atoms.
 312              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 313              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 314              */
 315             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 316                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 317
 318             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 319             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 320             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 321             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 322             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 323             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 324             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 325             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 326             j_coord_offsetA  = DIM*jnrA;
 327             j_coord_offsetB  = DIM*jnrB;
 328             j_coord_offsetC  = DIM*jnrC;
 329             j_coord_offsetD  = DIM*jnrD;
 330             j_coord_offsetE  = DIM*jnrE;
 331             j_coord_offsetF  = DIM*jnrF;
 332             j_coord_offsetG  = DIM*jnrG;
 333             j_coord_offsetH  = DIM*jnrH;
 334
 335             /* load j atom coordinates */
 336             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 337                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 338                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 339                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 340                                                  &jx0,&jy0,&jz0);
 341
 342             /* Calculate displacement vector */
 343             dx00             = _mm256_sub_ps(ix0,jx0);
 344             dy00             = _mm256_sub_ps(iy0,jy0);
 345             dz00             = _mm256_sub_ps(iz0,jz0);
 346
 347             /* Calculate squared distance and things based on it */
 348             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 349
 350             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 351
 352             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 353
 354             /* Load parameters for j particles */
 355             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 356                                                                  charge+jnrC+0,charge+jnrD+0,
 357                                                                  charge+jnrE+0,charge+jnrF+0,
 358                                                                  charge+jnrG+0,charge+jnrH+0);
 359             vdwjidx0A        = 2*vdwtype[jnrA+0];
 360             vdwjidx0B        = 2*vdwtype[jnrB+0];
 361             vdwjidx0C        = 2*vdwtype[jnrC+0];
 362             vdwjidx0D        = 2*vdwtype[jnrD+0];
 363             vdwjidx0E        = 2*vdwtype[jnrE+0];
 364             vdwjidx0F        = 2*vdwtype[jnrF+0];
 365             vdwjidx0G        = 2*vdwtype[jnrG+0];
 366             vdwjidx0H        = 2*vdwtype[jnrH+0];
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             r00              = _mm256_mul_ps(rsq00,rinv00);
 373             r00              = _mm256_andnot_ps(dummy_mask,r00);
 374
 375             /* Compute parameters for interactions between i and j atoms */
 376             qq00             = _mm256_mul_ps(iq0,jq0);
 377             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 378                                             vdwioffsetptr0+vdwjidx0B,
 379                                             vdwioffsetptr0+vdwjidx0C,
 380                                             vdwioffsetptr0+vdwjidx0D,
 381                                             vdwioffsetptr0+vdwjidx0E,
 382                                             vdwioffsetptr0+vdwjidx0F,
 383                                             vdwioffsetptr0+vdwjidx0G,
 384                                             vdwioffsetptr0+vdwjidx0H,
 385                                             &c6_00,&c12_00);
 386
 387             /* Calculate table index by multiplying r with table scale and truncate to integer */
 388             rt               = _mm256_mul_ps(r00,vftabscale);
 389             vfitab           = _mm256_cvttps_epi32(rt);
 390             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 391             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 392             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 393             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 394             vfitab_lo        = _mm_slli_epi32(vfitab_lo,2);
 395             vfitab_hi        = _mm_slli_epi32(vfitab_hi,2);
 396
 397             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 398             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 399                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 400             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 401                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 402             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 403                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 404             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 405                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 406             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 407             Heps             = _mm256_mul_ps(vfeps,H);
 408             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 409             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 410             velec            = _mm256_mul_ps(qq00,VV);
 411             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 412             felec            = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
 413
 414             /* LENNARD-JONES DISPERSION/REPULSION */
 415
 416             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 417             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 418             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 419             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 420             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             velec            = _mm256_andnot_ps(dummy_mask,velec);
 424             velecsum         = _mm256_add_ps(velecsum,velec);
 425             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 426             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 427
 428             fscal            = _mm256_add_ps(felec,fvdw);
 429
 430             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 431
 432             /* Calculate temporary vectorial force */
 433             tx               = _mm256_mul_ps(fscal,dx00);
 434             ty               = _mm256_mul_ps(fscal,dy00);
 435             tz               = _mm256_mul_ps(fscal,dz00);
 436
 437             /* Update vectorial force */
 438             fix0             = _mm256_add_ps(fix0,tx);
 439             fiy0             = _mm256_add_ps(fiy0,ty);
 440             fiz0             = _mm256_add_ps(fiz0,tz);
 441
 442             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 443             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 444             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 445             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 446             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 447             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 448             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 449             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 450             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 451
 452             /* Inner loop uses 57 flops */
 453         }
 454
 455         /* End of innermost loop */
 456
 457         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 458                                                  f+i_coord_offset,fshift+i_shift_offset);
 459
 460         ggid                        = gid[iidx];
 461         /* Update potential energies */
 462         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 463         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 464
 465         /* Increment number of inner iterations */
 466         inneriter                  += j_index_end - j_index_start;
 467
 468         /* Outer loop uses 9 flops */
 469     }
 470
 471     /* Increment number of outer iterations */
 472     outeriter        += nri;
 473
 474     /* Update outer/inner flops */
 475
 476     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*57);
 477 }
 478 /*
 479  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_avx_256_single
 480  * Electrostatics interaction: CubicSplineTable
 481  * VdW interaction:            LennardJones
 482  * Geometry:                   Particle-Particle
 483  * Calculate force/pot:        Force
 484  */
 485 void
 486 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_avx_256_single
 487                     (t_nblist * gmx_restrict                nlist,
 488                      rvec * gmx_restrict                    xx,
 489                      rvec * gmx_restrict                    ff,
 490                      t_forcerec * gmx_restrict              fr,
 491                      t_mdatoms * gmx_restrict               mdatoms,
 492                      nb_kernel_data_t * gmx_restrict        kernel_data,
 493                      t_nrnb * gmx_restrict                  nrnb)
 494 {
 495     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 496      * just 0 for non-waters.
 497      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 498      * jnr indices corresponding to data put in the four positions in the SIMD register.
 499      */
 500     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 501     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 502     int              jnrA,jnrB,jnrC,jnrD;
 503     int              jnrE,jnrF,jnrG,jnrH;
 504     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 505     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 506     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 507     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 508     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 509     real             rcutoff_scalar;
 510     real             *shiftvec,*fshift,*x,*f;
 511     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 512     real             scratch[4*DIM];
 513     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 514     real *           vdwioffsetptr0;
 515     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 516     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 517     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 518     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 519     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 520     real             *charge;
 521     int              nvdwtype;
 522     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 523     int              *vdwtype;
 524     real             *vdwparam;
 525     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 526     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 527     __m256i          vfitab;
 528     __m128i          vfitab_lo,vfitab_hi;
 529     __m128i          ifour       = _mm_set1_epi32(4);
 530     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 531     real             *vftab;
 532     __m256           dummy_mask,cutoff_mask;
 533     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 534     __m256           one     = _mm256_set1_ps(1.0);
 535     __m256           two     = _mm256_set1_ps(2.0);
 536     x                = xx[0];
 537     f                = ff[0];
 538
 539     nri              = nlist->nri;
 540     iinr             = nlist->iinr;
 541     jindex           = nlist->jindex;
 542     jjnr             = nlist->jjnr;
 543     shiftidx         = nlist->shift;
 544     gid              = nlist->gid;
 545     shiftvec         = fr->shift_vec[0];
 546     fshift           = fr->fshift[0];
 547     facel            = _mm256_set1_ps(fr->epsfac);
 548     charge           = mdatoms->chargeA;
 549     nvdwtype         = fr->ntype;
 550     vdwparam         = fr->nbfp;
 551     vdwtype          = mdatoms->typeA;
 552
 553     vftab            = kernel_data->table_elec->data;
 554     vftabscale       = _mm256_set1_ps(kernel_data->table_elec->scale);
 555
 556     /* Avoid stupid compiler warnings */
 557     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 558     j_coord_offsetA = 0;
 559     j_coord_offsetB = 0;
 560     j_coord_offsetC = 0;
 561     j_coord_offsetD = 0;
 562     j_coord_offsetE = 0;
 563     j_coord_offsetF = 0;
 564     j_coord_offsetG = 0;
 565     j_coord_offsetH = 0;
 566
 567     outeriter        = 0;
 568     inneriter        = 0;
 569
 570     for(iidx=0;iidx<4*DIM;iidx++)
 571     {
 572         scratch[iidx] = 0.0;
 573     }
 574
 575     /* Start outer loop over neighborlists */
 576     for(iidx=0; iidx<nri; iidx++)
 577     {
 578         /* Load shift vector for this list */
 579         i_shift_offset   = DIM*shiftidx[iidx];
 580
 581         /* Load limits for loop over neighbors */
 582         j_index_start    = jindex[iidx];
 583         j_index_end      = jindex[iidx+1];
 584
 585         /* Get outer coordinate index */
 586         inr              = iinr[iidx];
 587         i_coord_offset   = DIM*inr;
 588
 589         /* Load i particle coords and add shift vector */
 590         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 591
 592         fix0             = _mm256_setzero_ps();
 593         fiy0             = _mm256_setzero_ps();
 594         fiz0             = _mm256_setzero_ps();
 595
 596         /* Load parameters for i particles */
 597         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 598         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 599
 600         /* Start inner kernel loop */
 601         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 602         {
 603
 604             /* Get j neighbor index, and coordinate index */
 605             jnrA             = jjnr[jidx];
 606             jnrB             = jjnr[jidx+1];
 607             jnrC             = jjnr[jidx+2];
 608             jnrD             = jjnr[jidx+3];
 609             jnrE             = jjnr[jidx+4];
 610             jnrF             = jjnr[jidx+5];
 611             jnrG             = jjnr[jidx+6];
 612             jnrH             = jjnr[jidx+7];
 613             j_coord_offsetA  = DIM*jnrA;
 614             j_coord_offsetB  = DIM*jnrB;
 615             j_coord_offsetC  = DIM*jnrC;
 616             j_coord_offsetD  = DIM*jnrD;
 617             j_coord_offsetE  = DIM*jnrE;
 618             j_coord_offsetF  = DIM*jnrF;
 619             j_coord_offsetG  = DIM*jnrG;
 620             j_coord_offsetH  = DIM*jnrH;
 621
 622             /* load j atom coordinates */
 623             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 624                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 625                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 626                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 627                                                  &jx0,&jy0,&jz0);
 628
 629             /* Calculate displacement vector */
 630             dx00             = _mm256_sub_ps(ix0,jx0);
 631             dy00             = _mm256_sub_ps(iy0,jy0);
 632             dz00             = _mm256_sub_ps(iz0,jz0);
 633
 634             /* Calculate squared distance and things based on it */
 635             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 636
 637             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 638
 639             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 640
 641             /* Load parameters for j particles */
 642             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 643                                                                  charge+jnrC+0,charge+jnrD+0,
 644                                                                  charge+jnrE+0,charge+jnrF+0,
 645                                                                  charge+jnrG+0,charge+jnrH+0);
 646             vdwjidx0A        = 2*vdwtype[jnrA+0];
 647             vdwjidx0B        = 2*vdwtype[jnrB+0];
 648             vdwjidx0C        = 2*vdwtype[jnrC+0];
 649             vdwjidx0D        = 2*vdwtype[jnrD+0];
 650             vdwjidx0E        = 2*vdwtype[jnrE+0];
 651             vdwjidx0F        = 2*vdwtype[jnrF+0];
 652             vdwjidx0G        = 2*vdwtype[jnrG+0];
 653             vdwjidx0H        = 2*vdwtype[jnrH+0];
 654
 655             /**************************
 656              * CALCULATE INTERACTIONS *
 657              **************************/
 658
 659             r00              = _mm256_mul_ps(rsq00,rinv00);
 660
 661             /* Compute parameters for interactions between i and j atoms */
 662             qq00             = _mm256_mul_ps(iq0,jq0);
 663             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 664                                             vdwioffsetptr0+vdwjidx0B,
 665                                             vdwioffsetptr0+vdwjidx0C,
 666                                             vdwioffsetptr0+vdwjidx0D,
 667                                             vdwioffsetptr0+vdwjidx0E,
 668                                             vdwioffsetptr0+vdwjidx0F,
 669                                             vdwioffsetptr0+vdwjidx0G,
 670                                             vdwioffsetptr0+vdwjidx0H,
 671                                             &c6_00,&c12_00);
 672
 673             /* Calculate table index by multiplying r with table scale and truncate to integer */
 674             rt               = _mm256_mul_ps(r00,vftabscale);
 675             vfitab           = _mm256_cvttps_epi32(rt);
 676             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 677             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 678             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 679             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 680             vfitab_lo        = _mm_slli_epi32(vfitab_lo,2);
 681             vfitab_hi        = _mm_slli_epi32(vfitab_hi,2);
 682
 683             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 684             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 685                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 686             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 687                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 688             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 689                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 690             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 691                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 692             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 693             Heps             = _mm256_mul_ps(vfeps,H);
 694             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 695             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 696             felec            = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
 697
 698             /* LENNARD-JONES DISPERSION/REPULSION */
 699
 700             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 701             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 702
 703             fscal            = _mm256_add_ps(felec,fvdw);
 704
 705             /* Calculate temporary vectorial force */
 706             tx               = _mm256_mul_ps(fscal,dx00);
 707             ty               = _mm256_mul_ps(fscal,dy00);
 708             tz               = _mm256_mul_ps(fscal,dz00);
 709
 710             /* Update vectorial force */
 711             fix0             = _mm256_add_ps(fix0,tx);
 712             fiy0             = _mm256_add_ps(fiy0,ty);
 713             fiz0             = _mm256_add_ps(fiz0,tz);
 714
 715             fjptrA             = f+j_coord_offsetA;
 716             fjptrB             = f+j_coord_offsetB;
 717             fjptrC             = f+j_coord_offsetC;
 718             fjptrD             = f+j_coord_offsetD;
 719             fjptrE             = f+j_coord_offsetE;
 720             fjptrF             = f+j_coord_offsetF;
 721             fjptrG             = f+j_coord_offsetG;
 722             fjptrH             = f+j_coord_offsetH;
 723             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 724
 725             /* Inner loop uses 47 flops */
 726         }
 727
 728         if(jidx<j_index_end)
 729         {
 730
 731             /* Get j neighbor index, and coordinate index */
 732             jnrlistA         = jjnr[jidx];
 733             jnrlistB         = jjnr[jidx+1];
 734             jnrlistC         = jjnr[jidx+2];
 735             jnrlistD         = jjnr[jidx+3];
 736             jnrlistE         = jjnr[jidx+4];
 737             jnrlistF         = jjnr[jidx+5];
 738             jnrlistG         = jjnr[jidx+6];
 739             jnrlistH         = jjnr[jidx+7];
 740             /* Sign of each element will be negative for non-real atoms.
 741              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 742              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 743              */
 744             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 745                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 746
 747             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 748             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 749             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 750             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 751             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 752             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 753             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 754             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 755             j_coord_offsetA  = DIM*jnrA;
 756             j_coord_offsetB  = DIM*jnrB;
 757             j_coord_offsetC  = DIM*jnrC;
 758             j_coord_offsetD  = DIM*jnrD;
 759             j_coord_offsetE  = DIM*jnrE;
 760             j_coord_offsetF  = DIM*jnrF;
 761             j_coord_offsetG  = DIM*jnrG;
 762             j_coord_offsetH  = DIM*jnrH;
 763
 764             /* load j atom coordinates */
 765             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 766                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 767                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 768                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 769                                                  &jx0,&jy0,&jz0);
 770
 771             /* Calculate displacement vector */
 772             dx00             = _mm256_sub_ps(ix0,jx0);
 773             dy00             = _mm256_sub_ps(iy0,jy0);
 774             dz00             = _mm256_sub_ps(iz0,jz0);
 775
 776             /* Calculate squared distance and things based on it */
 777             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 778
 779             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 780
 781             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 782
 783             /* Load parameters for j particles */
 784             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 785                                                                  charge+jnrC+0,charge+jnrD+0,
 786                                                                  charge+jnrE+0,charge+jnrF+0,
 787                                                                  charge+jnrG+0,charge+jnrH+0);
 788             vdwjidx0A        = 2*vdwtype[jnrA+0];
 789             vdwjidx0B        = 2*vdwtype[jnrB+0];
 790             vdwjidx0C        = 2*vdwtype[jnrC+0];
 791             vdwjidx0D        = 2*vdwtype[jnrD+0];
 792             vdwjidx0E        = 2*vdwtype[jnrE+0];
 793             vdwjidx0F        = 2*vdwtype[jnrF+0];
 794             vdwjidx0G        = 2*vdwtype[jnrG+0];
 795             vdwjidx0H        = 2*vdwtype[jnrH+0];
 796
 797             /**************************
 798              * CALCULATE INTERACTIONS *
 799              **************************/
 800
 801             r00              = _mm256_mul_ps(rsq00,rinv00);
 802             r00              = _mm256_andnot_ps(dummy_mask,r00);
 803
 804             /* Compute parameters for interactions between i and j atoms */
 805             qq00             = _mm256_mul_ps(iq0,jq0);
 806             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 807                                             vdwioffsetptr0+vdwjidx0B,
 808                                             vdwioffsetptr0+vdwjidx0C,
 809                                             vdwioffsetptr0+vdwjidx0D,
 810                                             vdwioffsetptr0+vdwjidx0E,
 811                                             vdwioffsetptr0+vdwjidx0F,
 812                                             vdwioffsetptr0+vdwjidx0G,
 813                                             vdwioffsetptr0+vdwjidx0H,
 814                                             &c6_00,&c12_00);
 815
 816             /* Calculate table index by multiplying r with table scale and truncate to integer */
 817             rt               = _mm256_mul_ps(r00,vftabscale);
 818             vfitab           = _mm256_cvttps_epi32(rt);
 819             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 820             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 821             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 822             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 823             vfitab_lo        = _mm_slli_epi32(vfitab_lo,2);
 824             vfitab_hi        = _mm_slli_epi32(vfitab_hi,2);
 825
 826             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 827             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 828                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 829             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 830                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 831             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 832                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 833             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 834                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 835             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 836             Heps             = _mm256_mul_ps(vfeps,H);
 837             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 838             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 839             felec            = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
 840
 841             /* LENNARD-JONES DISPERSION/REPULSION */
 842
 843             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 844             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 845
 846             fscal            = _mm256_add_ps(felec,fvdw);
 847
 848             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 849
 850             /* Calculate temporary vectorial force */
 851             tx               = _mm256_mul_ps(fscal,dx00);
 852             ty               = _mm256_mul_ps(fscal,dy00);
 853             tz               = _mm256_mul_ps(fscal,dz00);
 854
 855             /* Update vectorial force */
 856             fix0             = _mm256_add_ps(fix0,tx);
 857             fiy0             = _mm256_add_ps(fiy0,ty);
 858             fiz0             = _mm256_add_ps(fiz0,tz);
 859
 860             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 861             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 862             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 863             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 864             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 865             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 866             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 867             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 868             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 869
 870             /* Inner loop uses 48 flops */
 871         }
 872
 873         /* End of innermost loop */
 874
 875         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 876                                                  f+i_coord_offset,fshift+i_shift_offset);
 877
 878         /* Increment number of inner iterations */
 879         inneriter                  += j_index_end - j_index_start;
 880
 881         /* Outer loop uses 7 flops */
 882     }
 883
 884     /* Increment number of outer iterations */
 885     outeriter        += nri;
 886
 887     /* Update outer/inner flops */
 888
 889     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*48);
 890 }