src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_single.h"
  50 #include "kernelutil_x86_avx_256_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_VF_avx_256_single
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_VF_avx_256_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrE,jnrF,jnrG,jnrH;
  78     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  79     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  80     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  81     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  82     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  83     real             rcutoff_scalar;
  84     real             *shiftvec,*fshift,*x,*f;
  85     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  86     real             scratch[4*DIM];
  87     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  88     real *           vdwioffsetptr0;
  89     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  90     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  91     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 100     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 101     __m256i          ewitab;
 102     __m128i          ewitab_lo,ewitab_hi;
 103     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 104     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 105     real             *ewtab;
 106     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 107     real             rswitch_scalar,d_scalar;
 108     __m256           dummy_mask,cutoff_mask;
 109     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 110     __m256           one     = _mm256_set1_ps(1.0);
 111     __m256           two     = _mm256_set1_ps(2.0);
 112     x                = xx[0];
 113     f                = ff[0];
 114
 115     nri              = nlist->nri;
 116     iinr             = nlist->iinr;
 117     jindex           = nlist->jindex;
 118     jjnr             = nlist->jjnr;
 119     shiftidx         = nlist->shift;
 120     gid              = nlist->gid;
 121     shiftvec         = fr->shift_vec[0];
 122     fshift           = fr->fshift[0];
 123     facel            = _mm256_set1_ps(fr->epsfac);
 124     charge           = mdatoms->chargeA;
 125     nvdwtype         = fr->ntype;
 126     vdwparam         = fr->nbfp;
 127     vdwtype          = mdatoms->typeA;
 128
 129     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 130     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
 131     beta2            = _mm256_mul_ps(beta,beta);
 132     beta3            = _mm256_mul_ps(beta,beta2);
 133
 134     ewtab            = fr->ic->tabq_coul_FDV0;
 135     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 136     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 137
 138     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 139     rcutoff_scalar   = fr->rcoulomb;
 140     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 141     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 142
 143     rswitch_scalar   = fr->rcoulomb_switch;
 144     rswitch          = _mm256_set1_ps(rswitch_scalar);
 145     /* Setup switch parameters */
 146     d_scalar         = rcutoff_scalar-rswitch_scalar;
 147     d                = _mm256_set1_ps(d_scalar);
 148     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 149     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 150     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 151     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 152     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 153     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 154
 155     /* Avoid stupid compiler warnings */
 156     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 157     j_coord_offsetA = 0;
 158     j_coord_offsetB = 0;
 159     j_coord_offsetC = 0;
 160     j_coord_offsetD = 0;
 161     j_coord_offsetE = 0;
 162     j_coord_offsetF = 0;
 163     j_coord_offsetG = 0;
 164     j_coord_offsetH = 0;
 165
 166     outeriter        = 0;
 167     inneriter        = 0;
 168
 169     for(iidx=0;iidx<4*DIM;iidx++)
 170     {
 171         scratch[iidx] = 0.0;
 172     }
 173
 174     /* Start outer loop over neighborlists */
 175     for(iidx=0; iidx<nri; iidx++)
 176     {
 177         /* Load shift vector for this list */
 178         i_shift_offset   = DIM*shiftidx[iidx];
 179
 180         /* Load limits for loop over neighbors */
 181         j_index_start    = jindex[iidx];
 182         j_index_end      = jindex[iidx+1];
 183
 184         /* Get outer coordinate index */
 185         inr              = iinr[iidx];
 186         i_coord_offset   = DIM*inr;
 187
 188         /* Load i particle coords and add shift vector */
 189         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 190
 191         fix0             = _mm256_setzero_ps();
 192         fiy0             = _mm256_setzero_ps();
 193         fiz0             = _mm256_setzero_ps();
 194
 195         /* Load parameters for i particles */
 196         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 197         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 198
 199         /* Reset potential sums */
 200         velecsum         = _mm256_setzero_ps();
 201         vvdwsum          = _mm256_setzero_ps();
 202
 203         /* Start inner kernel loop */
 204         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 205         {
 206
 207             /* Get j neighbor index, and coordinate index */
 208             jnrA             = jjnr[jidx];
 209             jnrB             = jjnr[jidx+1];
 210             jnrC             = jjnr[jidx+2];
 211             jnrD             = jjnr[jidx+3];
 212             jnrE             = jjnr[jidx+4];
 213             jnrF             = jjnr[jidx+5];
 214             jnrG             = jjnr[jidx+6];
 215             jnrH             = jjnr[jidx+7];
 216             j_coord_offsetA  = DIM*jnrA;
 217             j_coord_offsetB  = DIM*jnrB;
 218             j_coord_offsetC  = DIM*jnrC;
 219             j_coord_offsetD  = DIM*jnrD;
 220             j_coord_offsetE  = DIM*jnrE;
 221             j_coord_offsetF  = DIM*jnrF;
 222             j_coord_offsetG  = DIM*jnrG;
 223             j_coord_offsetH  = DIM*jnrH;
 224
 225             /* load j atom coordinates */
 226             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 227                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 228                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 229                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 230                                                  &jx0,&jy0,&jz0);
 231
 232             /* Calculate displacement vector */
 233             dx00             = _mm256_sub_ps(ix0,jx0);
 234             dy00             = _mm256_sub_ps(iy0,jy0);
 235             dz00             = _mm256_sub_ps(iz0,jz0);
 236
 237             /* Calculate squared distance and things based on it */
 238             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 239
 240             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 241
 242             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 243
 244             /* Load parameters for j particles */
 245             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 246                                                                  charge+jnrC+0,charge+jnrD+0,
 247                                                                  charge+jnrE+0,charge+jnrF+0,
 248                                                                  charge+jnrG+0,charge+jnrH+0);
 249             vdwjidx0A        = 2*vdwtype[jnrA+0];
 250             vdwjidx0B        = 2*vdwtype[jnrB+0];
 251             vdwjidx0C        = 2*vdwtype[jnrC+0];
 252             vdwjidx0D        = 2*vdwtype[jnrD+0];
 253             vdwjidx0E        = 2*vdwtype[jnrE+0];
 254             vdwjidx0F        = 2*vdwtype[jnrF+0];
 255             vdwjidx0G        = 2*vdwtype[jnrG+0];
 256             vdwjidx0H        = 2*vdwtype[jnrH+0];
 257
 258             /**************************
 259              * CALCULATE INTERACTIONS *
 260              **************************/
 261
 262             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 263             {
 264
 265             r00              = _mm256_mul_ps(rsq00,rinv00);
 266
 267             /* Compute parameters for interactions between i and j atoms */
 268             qq00             = _mm256_mul_ps(iq0,jq0);
 269             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 270                                             vdwioffsetptr0+vdwjidx0B,
 271                                             vdwioffsetptr0+vdwjidx0C,
 272                                             vdwioffsetptr0+vdwjidx0D,
 273                                             vdwioffsetptr0+vdwjidx0E,
 274                                             vdwioffsetptr0+vdwjidx0F,
 275                                             vdwioffsetptr0+vdwjidx0G,
 276                                             vdwioffsetptr0+vdwjidx0H,
 277                                             &c6_00,&c12_00);
 278
 279             /* EWALD ELECTROSTATICS */
 280
 281             /* Analytical PME correction */
 282             zeta2            = _mm256_mul_ps(beta2,rsq00);
 283             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 284             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 285             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 286             felec            = _mm256_mul_ps(qq00,felec);
 287             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 288             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 289             velec            = _mm256_sub_ps(rinv00,pmecorrV);
 290             velec            = _mm256_mul_ps(qq00,velec);
 291
 292             /* LENNARD-JONES DISPERSION/REPULSION */
 293
 294             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 295             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 296             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 297             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 298             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 299
 300             d                = _mm256_sub_ps(r00,rswitch);
 301             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 302             d2               = _mm256_mul_ps(d,d);
 303             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 304
 305             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 306
 307             /* Evaluate switch function */
 308             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 309             felec            = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(velec,dsw)) );
 310             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 311             velec            = _mm256_mul_ps(velec,sw);
 312             vvdw             = _mm256_mul_ps(vvdw,sw);
 313             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 314
 315             /* Update potential sum for this i atom from the interaction with this j atom. */
 316             velec            = _mm256_and_ps(velec,cutoff_mask);
 317             velecsum         = _mm256_add_ps(velecsum,velec);
 318             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 319             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 320
 321             fscal            = _mm256_add_ps(felec,fvdw);
 322
 323             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 324
 325             /* Calculate temporary vectorial force */
 326             tx               = _mm256_mul_ps(fscal,dx00);
 327             ty               = _mm256_mul_ps(fscal,dy00);
 328             tz               = _mm256_mul_ps(fscal,dz00);
 329
 330             /* Update vectorial force */
 331             fix0             = _mm256_add_ps(fix0,tx);
 332             fiy0             = _mm256_add_ps(fiy0,ty);
 333             fiz0             = _mm256_add_ps(fiz0,tz);
 334
 335             fjptrA             = f+j_coord_offsetA;
 336             fjptrB             = f+j_coord_offsetB;
 337             fjptrC             = f+j_coord_offsetC;
 338             fjptrD             = f+j_coord_offsetD;
 339             fjptrE             = f+j_coord_offsetE;
 340             fjptrF             = f+j_coord_offsetF;
 341             fjptrG             = f+j_coord_offsetG;
 342             fjptrH             = f+j_coord_offsetH;
 343             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 344
 345             }
 346
 347             /* Inner loop uses 126 flops */
 348         }
 349
 350         if(jidx<j_index_end)
 351         {
 352
 353             /* Get j neighbor index, and coordinate index */
 354             jnrlistA         = jjnr[jidx];
 355             jnrlistB         = jjnr[jidx+1];
 356             jnrlistC         = jjnr[jidx+2];
 357             jnrlistD         = jjnr[jidx+3];
 358             jnrlistE         = jjnr[jidx+4];
 359             jnrlistF         = jjnr[jidx+5];
 360             jnrlistG         = jjnr[jidx+6];
 361             jnrlistH         = jjnr[jidx+7];
 362             /* Sign of each element will be negative for non-real atoms.
 363              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 364              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 365              */
 366             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 367                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 368
 369             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 370             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 371             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 372             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 373             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 374             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 375             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 376             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 377             j_coord_offsetA  = DIM*jnrA;
 378             j_coord_offsetB  = DIM*jnrB;
 379             j_coord_offsetC  = DIM*jnrC;
 380             j_coord_offsetD  = DIM*jnrD;
 381             j_coord_offsetE  = DIM*jnrE;
 382             j_coord_offsetF  = DIM*jnrF;
 383             j_coord_offsetG  = DIM*jnrG;
 384             j_coord_offsetH  = DIM*jnrH;
 385
 386             /* load j atom coordinates */
 387             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 388                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 389                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 390                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 391                                                  &jx0,&jy0,&jz0);
 392
 393             /* Calculate displacement vector */
 394             dx00             = _mm256_sub_ps(ix0,jx0);
 395             dy00             = _mm256_sub_ps(iy0,jy0);
 396             dz00             = _mm256_sub_ps(iz0,jz0);
 397
 398             /* Calculate squared distance and things based on it */
 399             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 400
 401             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 402
 403             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 404
 405             /* Load parameters for j particles */
 406             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 407                                                                  charge+jnrC+0,charge+jnrD+0,
 408                                                                  charge+jnrE+0,charge+jnrF+0,
 409                                                                  charge+jnrG+0,charge+jnrH+0);
 410             vdwjidx0A        = 2*vdwtype[jnrA+0];
 411             vdwjidx0B        = 2*vdwtype[jnrB+0];
 412             vdwjidx0C        = 2*vdwtype[jnrC+0];
 413             vdwjidx0D        = 2*vdwtype[jnrD+0];
 414             vdwjidx0E        = 2*vdwtype[jnrE+0];
 415             vdwjidx0F        = 2*vdwtype[jnrF+0];
 416             vdwjidx0G        = 2*vdwtype[jnrG+0];
 417             vdwjidx0H        = 2*vdwtype[jnrH+0];
 418
 419             /**************************
 420              * CALCULATE INTERACTIONS *
 421              **************************/
 422
 423             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 424             {
 425
 426             r00              = _mm256_mul_ps(rsq00,rinv00);
 427             r00              = _mm256_andnot_ps(dummy_mask,r00);
 428
 429             /* Compute parameters for interactions between i and j atoms */
 430             qq00             = _mm256_mul_ps(iq0,jq0);
 431             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 432                                             vdwioffsetptr0+vdwjidx0B,
 433                                             vdwioffsetptr0+vdwjidx0C,
 434                                             vdwioffsetptr0+vdwjidx0D,
 435                                             vdwioffsetptr0+vdwjidx0E,
 436                                             vdwioffsetptr0+vdwjidx0F,
 437                                             vdwioffsetptr0+vdwjidx0G,
 438                                             vdwioffsetptr0+vdwjidx0H,
 439                                             &c6_00,&c12_00);
 440
 441             /* EWALD ELECTROSTATICS */
 442
 443             /* Analytical PME correction */
 444             zeta2            = _mm256_mul_ps(beta2,rsq00);
 445             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 446             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 447             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 448             felec            = _mm256_mul_ps(qq00,felec);
 449             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 450             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 451             velec            = _mm256_sub_ps(rinv00,pmecorrV);
 452             velec            = _mm256_mul_ps(qq00,velec);
 453
 454             /* LENNARD-JONES DISPERSION/REPULSION */
 455
 456             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 457             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 458             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 459             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 460             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 461
 462             d                = _mm256_sub_ps(r00,rswitch);
 463             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 464             d2               = _mm256_mul_ps(d,d);
 465             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 466
 467             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 468
 469             /* Evaluate switch function */
 470             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 471             felec            = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(velec,dsw)) );
 472             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 473             velec            = _mm256_mul_ps(velec,sw);
 474             vvdw             = _mm256_mul_ps(vvdw,sw);
 475             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             velec            = _mm256_and_ps(velec,cutoff_mask);
 479             velec            = _mm256_andnot_ps(dummy_mask,velec);
 480             velecsum         = _mm256_add_ps(velecsum,velec);
 481             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 482             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 483             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 484
 485             fscal            = _mm256_add_ps(felec,fvdw);
 486
 487             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 488
 489             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 490
 491             /* Calculate temporary vectorial force */
 492             tx               = _mm256_mul_ps(fscal,dx00);
 493             ty               = _mm256_mul_ps(fscal,dy00);
 494             tz               = _mm256_mul_ps(fscal,dz00);
 495
 496             /* Update vectorial force */
 497             fix0             = _mm256_add_ps(fix0,tx);
 498             fiy0             = _mm256_add_ps(fiy0,ty);
 499             fiz0             = _mm256_add_ps(fiz0,tz);
 500
 501             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 502             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 503             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 504             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 505             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 506             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 507             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 508             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 509             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 510
 511             }
 512
 513             /* Inner loop uses 127 flops */
 514         }
 515
 516         /* End of innermost loop */
 517
 518         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 519                                                  f+i_coord_offset,fshift+i_shift_offset);
 520
 521         ggid                        = gid[iidx];
 522         /* Update potential energies */
 523         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 524         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 525
 526         /* Increment number of inner iterations */
 527         inneriter                  += j_index_end - j_index_start;
 528
 529         /* Outer loop uses 9 flops */
 530     }
 531
 532     /* Increment number of outer iterations */
 533     outeriter        += nri;
 534
 535     /* Update outer/inner flops */
 536
 537     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*127);
 538 }
 539 /*
 540  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_avx_256_single
 541  * Electrostatics interaction: Ewald
 542  * VdW interaction:            LennardJones
 543  * Geometry:                   Particle-Particle
 544  * Calculate force/pot:        Force
 545  */
 546 void
 547 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_avx_256_single
 548                     (t_nblist                    * gmx_restrict       nlist,
 549                      rvec                        * gmx_restrict          xx,
 550                      rvec                        * gmx_restrict          ff,
 551                      t_forcerec                  * gmx_restrict          fr,
 552                      t_mdatoms                   * gmx_restrict     mdatoms,
 553                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 554                      t_nrnb                      * gmx_restrict        nrnb)
 555 {
 556     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 557      * just 0 for non-waters.
 558      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 559      * jnr indices corresponding to data put in the four positions in the SIMD register.
 560      */
 561     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 562     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 563     int              jnrA,jnrB,jnrC,jnrD;
 564     int              jnrE,jnrF,jnrG,jnrH;
 565     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 566     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 567     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 568     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 569     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 570     real             rcutoff_scalar;
 571     real             *shiftvec,*fshift,*x,*f;
 572     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 573     real             scratch[4*DIM];
 574     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 575     real *           vdwioffsetptr0;
 576     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 577     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 578     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 579     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 580     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 581     real             *charge;
 582     int              nvdwtype;
 583     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 584     int              *vdwtype;
 585     real             *vdwparam;
 586     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 587     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 588     __m256i          ewitab;
 589     __m128i          ewitab_lo,ewitab_hi;
 590     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 591     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 592     real             *ewtab;
 593     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 594     real             rswitch_scalar,d_scalar;
 595     __m256           dummy_mask,cutoff_mask;
 596     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 597     __m256           one     = _mm256_set1_ps(1.0);
 598     __m256           two     = _mm256_set1_ps(2.0);
 599     x                = xx[0];
 600     f                = ff[0];
 601
 602     nri              = nlist->nri;
 603     iinr             = nlist->iinr;
 604     jindex           = nlist->jindex;
 605     jjnr             = nlist->jjnr;
 606     shiftidx         = nlist->shift;
 607     gid              = nlist->gid;
 608     shiftvec         = fr->shift_vec[0];
 609     fshift           = fr->fshift[0];
 610     facel            = _mm256_set1_ps(fr->epsfac);
 611     charge           = mdatoms->chargeA;
 612     nvdwtype         = fr->ntype;
 613     vdwparam         = fr->nbfp;
 614     vdwtype          = mdatoms->typeA;
 615
 616     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 617     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
 618     beta2            = _mm256_mul_ps(beta,beta);
 619     beta3            = _mm256_mul_ps(beta,beta2);
 620
 621     ewtab            = fr->ic->tabq_coul_FDV0;
 622     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 623     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 624
 625     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 626     rcutoff_scalar   = fr->rcoulomb;
 627     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 628     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 629
 630     rswitch_scalar   = fr->rcoulomb_switch;
 631     rswitch          = _mm256_set1_ps(rswitch_scalar);
 632     /* Setup switch parameters */
 633     d_scalar         = rcutoff_scalar-rswitch_scalar;
 634     d                = _mm256_set1_ps(d_scalar);
 635     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 636     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 637     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 638     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 639     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 640     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 641
 642     /* Avoid stupid compiler warnings */
 643     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 644     j_coord_offsetA = 0;
 645     j_coord_offsetB = 0;
 646     j_coord_offsetC = 0;
 647     j_coord_offsetD = 0;
 648     j_coord_offsetE = 0;
 649     j_coord_offsetF = 0;
 650     j_coord_offsetG = 0;
 651     j_coord_offsetH = 0;
 652
 653     outeriter        = 0;
 654     inneriter        = 0;
 655
 656     for(iidx=0;iidx<4*DIM;iidx++)
 657     {
 658         scratch[iidx] = 0.0;
 659     }
 660
 661     /* Start outer loop over neighborlists */
 662     for(iidx=0; iidx<nri; iidx++)
 663     {
 664         /* Load shift vector for this list */
 665         i_shift_offset   = DIM*shiftidx[iidx];
 666
 667         /* Load limits for loop over neighbors */
 668         j_index_start    = jindex[iidx];
 669         j_index_end      = jindex[iidx+1];
 670
 671         /* Get outer coordinate index */
 672         inr              = iinr[iidx];
 673         i_coord_offset   = DIM*inr;
 674
 675         /* Load i particle coords and add shift vector */
 676         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 677
 678         fix0             = _mm256_setzero_ps();
 679         fiy0             = _mm256_setzero_ps();
 680         fiz0             = _mm256_setzero_ps();
 681
 682         /* Load parameters for i particles */
 683         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 684         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 685
 686         /* Start inner kernel loop */
 687         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 688         {
 689
 690             /* Get j neighbor index, and coordinate index */
 691             jnrA             = jjnr[jidx];
 692             jnrB             = jjnr[jidx+1];
 693             jnrC             = jjnr[jidx+2];
 694             jnrD             = jjnr[jidx+3];
 695             jnrE             = jjnr[jidx+4];
 696             jnrF             = jjnr[jidx+5];
 697             jnrG             = jjnr[jidx+6];
 698             jnrH             = jjnr[jidx+7];
 699             j_coord_offsetA  = DIM*jnrA;
 700             j_coord_offsetB  = DIM*jnrB;
 701             j_coord_offsetC  = DIM*jnrC;
 702             j_coord_offsetD  = DIM*jnrD;
 703             j_coord_offsetE  = DIM*jnrE;
 704             j_coord_offsetF  = DIM*jnrF;
 705             j_coord_offsetG  = DIM*jnrG;
 706             j_coord_offsetH  = DIM*jnrH;
 707
 708             /* load j atom coordinates */
 709             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 710                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 711                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 712                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 713                                                  &jx0,&jy0,&jz0);
 714
 715             /* Calculate displacement vector */
 716             dx00             = _mm256_sub_ps(ix0,jx0);
 717             dy00             = _mm256_sub_ps(iy0,jy0);
 718             dz00             = _mm256_sub_ps(iz0,jz0);
 719
 720             /* Calculate squared distance and things based on it */
 721             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 722
 723             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 724
 725             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 726
 727             /* Load parameters for j particles */
 728             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 729                                                                  charge+jnrC+0,charge+jnrD+0,
 730                                                                  charge+jnrE+0,charge+jnrF+0,
 731                                                                  charge+jnrG+0,charge+jnrH+0);
 732             vdwjidx0A        = 2*vdwtype[jnrA+0];
 733             vdwjidx0B        = 2*vdwtype[jnrB+0];
 734             vdwjidx0C        = 2*vdwtype[jnrC+0];
 735             vdwjidx0D        = 2*vdwtype[jnrD+0];
 736             vdwjidx0E        = 2*vdwtype[jnrE+0];
 737             vdwjidx0F        = 2*vdwtype[jnrF+0];
 738             vdwjidx0G        = 2*vdwtype[jnrG+0];
 739             vdwjidx0H        = 2*vdwtype[jnrH+0];
 740
 741             /**************************
 742              * CALCULATE INTERACTIONS *
 743              **************************/
 744
 745             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 746             {
 747
 748             r00              = _mm256_mul_ps(rsq00,rinv00);
 749
 750             /* Compute parameters for interactions between i and j atoms */
 751             qq00             = _mm256_mul_ps(iq0,jq0);
 752             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 753                                             vdwioffsetptr0+vdwjidx0B,
 754                                             vdwioffsetptr0+vdwjidx0C,
 755                                             vdwioffsetptr0+vdwjidx0D,
 756                                             vdwioffsetptr0+vdwjidx0E,
 757                                             vdwioffsetptr0+vdwjidx0F,
 758                                             vdwioffsetptr0+vdwjidx0G,
 759                                             vdwioffsetptr0+vdwjidx0H,
 760                                             &c6_00,&c12_00);
 761
 762             /* EWALD ELECTROSTATICS */
 763
 764             /* Analytical PME correction */
 765             zeta2            = _mm256_mul_ps(beta2,rsq00);
 766             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 767             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 768             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 769             felec            = _mm256_mul_ps(qq00,felec);
 770             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 771             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 772             velec            = _mm256_sub_ps(rinv00,pmecorrV);
 773             velec            = _mm256_mul_ps(qq00,velec);
 774
 775             /* LENNARD-JONES DISPERSION/REPULSION */
 776
 777             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 778             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 779             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 780             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 781             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 782
 783             d                = _mm256_sub_ps(r00,rswitch);
 784             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 785             d2               = _mm256_mul_ps(d,d);
 786             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 787
 788             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 789
 790             /* Evaluate switch function */
 791             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 792             felec            = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(velec,dsw)) );
 793             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 794             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 795
 796             fscal            = _mm256_add_ps(felec,fvdw);
 797
 798             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 799
 800             /* Calculate temporary vectorial force */
 801             tx               = _mm256_mul_ps(fscal,dx00);
 802             ty               = _mm256_mul_ps(fscal,dy00);
 803             tz               = _mm256_mul_ps(fscal,dz00);
 804
 805             /* Update vectorial force */
 806             fix0             = _mm256_add_ps(fix0,tx);
 807             fiy0             = _mm256_add_ps(fiy0,ty);
 808             fiz0             = _mm256_add_ps(fiz0,tz);
 809
 810             fjptrA             = f+j_coord_offsetA;
 811             fjptrB             = f+j_coord_offsetB;
 812             fjptrC             = f+j_coord_offsetC;
 813             fjptrD             = f+j_coord_offsetD;
 814             fjptrE             = f+j_coord_offsetE;
 815             fjptrF             = f+j_coord_offsetF;
 816             fjptrG             = f+j_coord_offsetG;
 817             fjptrH             = f+j_coord_offsetH;
 818             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 819
 820             }
 821
 822             /* Inner loop uses 120 flops */
 823         }
 824
 825         if(jidx<j_index_end)
 826         {
 827
 828             /* Get j neighbor index, and coordinate index */
 829             jnrlistA         = jjnr[jidx];
 830             jnrlistB         = jjnr[jidx+1];
 831             jnrlistC         = jjnr[jidx+2];
 832             jnrlistD         = jjnr[jidx+3];
 833             jnrlistE         = jjnr[jidx+4];
 834             jnrlistF         = jjnr[jidx+5];
 835             jnrlistG         = jjnr[jidx+6];
 836             jnrlistH         = jjnr[jidx+7];
 837             /* Sign of each element will be negative for non-real atoms.
 838              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 839              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 840              */
 841             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 842                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 843
 844             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 845             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 846             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 847             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 848             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 849             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 850             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 851             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 852             j_coord_offsetA  = DIM*jnrA;
 853             j_coord_offsetB  = DIM*jnrB;
 854             j_coord_offsetC  = DIM*jnrC;
 855             j_coord_offsetD  = DIM*jnrD;
 856             j_coord_offsetE  = DIM*jnrE;
 857             j_coord_offsetF  = DIM*jnrF;
 858             j_coord_offsetG  = DIM*jnrG;
 859             j_coord_offsetH  = DIM*jnrH;
 860
 861             /* load j atom coordinates */
 862             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 863                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 864                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 865                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 866                                                  &jx0,&jy0,&jz0);
 867
 868             /* Calculate displacement vector */
 869             dx00             = _mm256_sub_ps(ix0,jx0);
 870             dy00             = _mm256_sub_ps(iy0,jy0);
 871             dz00             = _mm256_sub_ps(iz0,jz0);
 872
 873             /* Calculate squared distance and things based on it */
 874             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 875
 876             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 877
 878             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 879
 880             /* Load parameters for j particles */
 881             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 882                                                                  charge+jnrC+0,charge+jnrD+0,
 883                                                                  charge+jnrE+0,charge+jnrF+0,
 884                                                                  charge+jnrG+0,charge+jnrH+0);
 885             vdwjidx0A        = 2*vdwtype[jnrA+0];
 886             vdwjidx0B        = 2*vdwtype[jnrB+0];
 887             vdwjidx0C        = 2*vdwtype[jnrC+0];
 888             vdwjidx0D        = 2*vdwtype[jnrD+0];
 889             vdwjidx0E        = 2*vdwtype[jnrE+0];
 890             vdwjidx0F        = 2*vdwtype[jnrF+0];
 891             vdwjidx0G        = 2*vdwtype[jnrG+0];
 892             vdwjidx0H        = 2*vdwtype[jnrH+0];
 893
 894             /**************************
 895              * CALCULATE INTERACTIONS *
 896              **************************/
 897
 898             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 899             {
 900
 901             r00              = _mm256_mul_ps(rsq00,rinv00);
 902             r00              = _mm256_andnot_ps(dummy_mask,r00);
 903
 904             /* Compute parameters for interactions between i and j atoms */
 905             qq00             = _mm256_mul_ps(iq0,jq0);
 906             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 907                                             vdwioffsetptr0+vdwjidx0B,
 908                                             vdwioffsetptr0+vdwjidx0C,
 909                                             vdwioffsetptr0+vdwjidx0D,
 910                                             vdwioffsetptr0+vdwjidx0E,
 911                                             vdwioffsetptr0+vdwjidx0F,
 912                                             vdwioffsetptr0+vdwjidx0G,
 913                                             vdwioffsetptr0+vdwjidx0H,
 914                                             &c6_00,&c12_00);
 915
 916             /* EWALD ELECTROSTATICS */
 917
 918             /* Analytical PME correction */
 919             zeta2            = _mm256_mul_ps(beta2,rsq00);
 920             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 921             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 922             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 923             felec            = _mm256_mul_ps(qq00,felec);
 924             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 925             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 926             velec            = _mm256_sub_ps(rinv00,pmecorrV);
 927             velec            = _mm256_mul_ps(qq00,velec);
 928
 929             /* LENNARD-JONES DISPERSION/REPULSION */
 930
 931             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 932             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 933             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 934             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 935             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 936
 937             d                = _mm256_sub_ps(r00,rswitch);
 938             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 939             d2               = _mm256_mul_ps(d,d);
 940             sw               = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
 941
 942             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 943
 944             /* Evaluate switch function */
 945             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 946             felec            = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(velec,dsw)) );
 947             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 948             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 949
 950             fscal            = _mm256_add_ps(felec,fvdw);
 951
 952             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 953
 954             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 955
 956             /* Calculate temporary vectorial force */
 957             tx               = _mm256_mul_ps(fscal,dx00);
 958             ty               = _mm256_mul_ps(fscal,dy00);
 959             tz               = _mm256_mul_ps(fscal,dz00);
 960
 961             /* Update vectorial force */
 962             fix0             = _mm256_add_ps(fix0,tx);
 963             fiy0             = _mm256_add_ps(fiy0,ty);
 964             fiz0             = _mm256_add_ps(fiz0,tz);
 965
 966             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 967             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 968             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 969             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 970             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 971             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 972             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 973             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 974             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 975
 976             }
 977
 978             /* Inner loop uses 121 flops */
 979         }
 980
 981         /* End of innermost loop */
 982
 983         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 984                                                  f+i_coord_offset,fshift+i_shift_offset);
 985
 986         /* Increment number of inner iterations */
 987         inneriter                  += j_index_end - j_index_start;
 988
 989         /* Outer loop uses 7 flops */
 990     }
 991
 992     /* Increment number of outer iterations */
 993     outeriter        += nri;
 994
 995     /* Update outer/inner flops */
 996
 997     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*121);
 998 }