src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_avx_256_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_avx_256_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrE,jnrF,jnrG,jnrH;
  76     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  77     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  84     real             scratch[4*DIM];
  85     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  89     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  98     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  99     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 100     real             rswitch_scalar,d_scalar;
 101     __m256           dummy_mask,cutoff_mask;
 102     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 103     __m256           one     = _mm256_set1_ps(1.0);
 104     __m256           two     = _mm256_set1_ps(2.0);
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = _mm256_set1_ps(fr->epsfac);
 117     charge           = mdatoms->chargeA;
 118     krf              = _mm256_set1_ps(fr->ic->k_rf);
 119     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 120     crf              = _mm256_set1_ps(fr->ic->c_rf);
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 126     rcutoff_scalar   = fr->rcoulomb;
 127     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 128     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 129
 130     rswitch_scalar   = fr->rvdw_switch;
 131     rswitch          = _mm256_set1_ps(rswitch_scalar);
 132     /* Setup switch parameters */
 133     d_scalar         = rcutoff_scalar-rswitch_scalar;
 134     d                = _mm256_set1_ps(d_scalar);
 135     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 136     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 137     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 138     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 139     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 140     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 141
 142     /* Avoid stupid compiler warnings */
 143     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 144     j_coord_offsetA = 0;
 145     j_coord_offsetB = 0;
 146     j_coord_offsetC = 0;
 147     j_coord_offsetD = 0;
 148     j_coord_offsetE = 0;
 149     j_coord_offsetF = 0;
 150     j_coord_offsetG = 0;
 151     j_coord_offsetH = 0;
 152
 153     outeriter        = 0;
 154     inneriter        = 0;
 155
 156     for(iidx=0;iidx<4*DIM;iidx++)
 157     {
 158         scratch[iidx] = 0.0;
 159     }
 160
 161     /* Start outer loop over neighborlists */
 162     for(iidx=0; iidx<nri; iidx++)
 163     {
 164         /* Load shift vector for this list */
 165         i_shift_offset   = DIM*shiftidx[iidx];
 166
 167         /* Load limits for loop over neighbors */
 168         j_index_start    = jindex[iidx];
 169         j_index_end      = jindex[iidx+1];
 170
 171         /* Get outer coordinate index */
 172         inr              = iinr[iidx];
 173         i_coord_offset   = DIM*inr;
 174
 175         /* Load i particle coords and add shift vector */
 176         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 177
 178         fix0             = _mm256_setzero_ps();
 179         fiy0             = _mm256_setzero_ps();
 180         fiz0             = _mm256_setzero_ps();
 181
 182         /* Load parameters for i particles */
 183         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 184         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 185
 186         /* Reset potential sums */
 187         velecsum         = _mm256_setzero_ps();
 188         vvdwsum          = _mm256_setzero_ps();
 189
 190         /* Start inner kernel loop */
 191         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 192         {
 193
 194             /* Get j neighbor index, and coordinate index */
 195             jnrA             = jjnr[jidx];
 196             jnrB             = jjnr[jidx+1];
 197             jnrC             = jjnr[jidx+2];
 198             jnrD             = jjnr[jidx+3];
 199             jnrE             = jjnr[jidx+4];
 200             jnrF             = jjnr[jidx+5];
 201             jnrG             = jjnr[jidx+6];
 202             jnrH             = jjnr[jidx+7];
 203             j_coord_offsetA  = DIM*jnrA;
 204             j_coord_offsetB  = DIM*jnrB;
 205             j_coord_offsetC  = DIM*jnrC;
 206             j_coord_offsetD  = DIM*jnrD;
 207             j_coord_offsetE  = DIM*jnrE;
 208             j_coord_offsetF  = DIM*jnrF;
 209             j_coord_offsetG  = DIM*jnrG;
 210             j_coord_offsetH  = DIM*jnrH;
 211
 212             /* load j atom coordinates */
 213             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 214                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 215                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 216                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 217                                                  &jx0,&jy0,&jz0);
 218
 219             /* Calculate displacement vector */
 220             dx00             = _mm256_sub_ps(ix0,jx0);
 221             dy00             = _mm256_sub_ps(iy0,jy0);
 222             dz00             = _mm256_sub_ps(iz0,jz0);
 223
 224             /* Calculate squared distance and things based on it */
 225             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 226
 227             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 228
 229             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 230
 231             /* Load parameters for j particles */
 232             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 233                                                                  charge+jnrC+0,charge+jnrD+0,
 234                                                                  charge+jnrE+0,charge+jnrF+0,
 235                                                                  charge+jnrG+0,charge+jnrH+0);
 236             vdwjidx0A        = 2*vdwtype[jnrA+0];
 237             vdwjidx0B        = 2*vdwtype[jnrB+0];
 238             vdwjidx0C        = 2*vdwtype[jnrC+0];
 239             vdwjidx0D        = 2*vdwtype[jnrD+0];
 240             vdwjidx0E        = 2*vdwtype[jnrE+0];
 241             vdwjidx0F        = 2*vdwtype[jnrF+0];
 242             vdwjidx0G        = 2*vdwtype[jnrG+0];
 243             vdwjidx0H        = 2*vdwtype[jnrH+0];
 244
 245             /**************************
 246              * CALCULATE INTERACTIONS *
 247              **************************/
 248
 249             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 250             {
 251
 252             r00              = _mm256_mul_ps(rsq00,rinv00);
 253
 254             /* Compute parameters for interactions between i and j atoms */
 255             qq00             = _mm256_mul_ps(iq0,jq0);
 256             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 257                                             vdwioffsetptr0+vdwjidx0B,
 258                                             vdwioffsetptr0+vdwjidx0C,
 259                                             vdwioffsetptr0+vdwjidx0D,
 260                                             vdwioffsetptr0+vdwjidx0E,
 261                                             vdwioffsetptr0+vdwjidx0F,
 262                                             vdwioffsetptr0+vdwjidx0G,
 263                                             vdwioffsetptr0+vdwjidx0H,
 264                                             &c6_00,&c12_00);
 265
 266             /* REACTION-FIELD ELECTROSTATICS */
 267             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 268             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 269
 270             /* LENNARD-JONES DISPERSION/REPULSION */
 271
 272             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 273             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 274             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 275             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 276             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 277
 278             d                = _mm256_sub_ps(r00,rswitch);
 279             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 280             d2               = _mm256_mul_ps(d,d);
 281             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)))))));
 282
 283             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 284
 285             /* Evaluate switch function */
 286             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 287             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 288             vvdw             = _mm256_mul_ps(vvdw,sw);
 289             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 290
 291             /* Update potential sum for this i atom from the interaction with this j atom. */
 292             velec            = _mm256_and_ps(velec,cutoff_mask);
 293             velecsum         = _mm256_add_ps(velecsum,velec);
 294             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 295             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 296
 297             fscal            = _mm256_add_ps(felec,fvdw);
 298
 299             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 300
 301             /* Calculate temporary vectorial force */
 302             tx               = _mm256_mul_ps(fscal,dx00);
 303             ty               = _mm256_mul_ps(fscal,dy00);
 304             tz               = _mm256_mul_ps(fscal,dz00);
 305
 306             /* Update vectorial force */
 307             fix0             = _mm256_add_ps(fix0,tx);
 308             fiy0             = _mm256_add_ps(fiy0,ty);
 309             fiz0             = _mm256_add_ps(fiz0,tz);
 310
 311             fjptrA             = f+j_coord_offsetA;
 312             fjptrB             = f+j_coord_offsetB;
 313             fjptrC             = f+j_coord_offsetC;
 314             fjptrD             = f+j_coord_offsetD;
 315             fjptrE             = f+j_coord_offsetE;
 316             fjptrF             = f+j_coord_offsetF;
 317             fjptrG             = f+j_coord_offsetG;
 318             fjptrH             = f+j_coord_offsetH;
 319             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 320
 321             }
 322
 323             /* Inner loop uses 70 flops */
 324         }
 325
 326         if(jidx<j_index_end)
 327         {
 328
 329             /* Get j neighbor index, and coordinate index */
 330             jnrlistA         = jjnr[jidx];
 331             jnrlistB         = jjnr[jidx+1];
 332             jnrlistC         = jjnr[jidx+2];
 333             jnrlistD         = jjnr[jidx+3];
 334             jnrlistE         = jjnr[jidx+4];
 335             jnrlistF         = jjnr[jidx+5];
 336             jnrlistG         = jjnr[jidx+6];
 337             jnrlistH         = jjnr[jidx+7];
 338             /* Sign of each element will be negative for non-real atoms.
 339              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 340              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 341              */
 342             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 343                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 344
 345             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 346             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 347             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 348             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 349             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 350             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 351             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 352             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 353             j_coord_offsetA  = DIM*jnrA;
 354             j_coord_offsetB  = DIM*jnrB;
 355             j_coord_offsetC  = DIM*jnrC;
 356             j_coord_offsetD  = DIM*jnrD;
 357             j_coord_offsetE  = DIM*jnrE;
 358             j_coord_offsetF  = DIM*jnrF;
 359             j_coord_offsetG  = DIM*jnrG;
 360             j_coord_offsetH  = DIM*jnrH;
 361
 362             /* load j atom coordinates */
 363             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 364                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 365                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 366                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 367                                                  &jx0,&jy0,&jz0);
 368
 369             /* Calculate displacement vector */
 370             dx00             = _mm256_sub_ps(ix0,jx0);
 371             dy00             = _mm256_sub_ps(iy0,jy0);
 372             dz00             = _mm256_sub_ps(iz0,jz0);
 373
 374             /* Calculate squared distance and things based on it */
 375             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 376
 377             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 378
 379             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 380
 381             /* Load parameters for j particles */
 382             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 383                                                                  charge+jnrC+0,charge+jnrD+0,
 384                                                                  charge+jnrE+0,charge+jnrF+0,
 385                                                                  charge+jnrG+0,charge+jnrH+0);
 386             vdwjidx0A        = 2*vdwtype[jnrA+0];
 387             vdwjidx0B        = 2*vdwtype[jnrB+0];
 388             vdwjidx0C        = 2*vdwtype[jnrC+0];
 389             vdwjidx0D        = 2*vdwtype[jnrD+0];
 390             vdwjidx0E        = 2*vdwtype[jnrE+0];
 391             vdwjidx0F        = 2*vdwtype[jnrF+0];
 392             vdwjidx0G        = 2*vdwtype[jnrG+0];
 393             vdwjidx0H        = 2*vdwtype[jnrH+0];
 394
 395             /**************************
 396              * CALCULATE INTERACTIONS *
 397              **************************/
 398
 399             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 400             {
 401
 402             r00              = _mm256_mul_ps(rsq00,rinv00);
 403             r00              = _mm256_andnot_ps(dummy_mask,r00);
 404
 405             /* Compute parameters for interactions between i and j atoms */
 406             qq00             = _mm256_mul_ps(iq0,jq0);
 407             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 408                                             vdwioffsetptr0+vdwjidx0B,
 409                                             vdwioffsetptr0+vdwjidx0C,
 410                                             vdwioffsetptr0+vdwjidx0D,
 411                                             vdwioffsetptr0+vdwjidx0E,
 412                                             vdwioffsetptr0+vdwjidx0F,
 413                                             vdwioffsetptr0+vdwjidx0G,
 414                                             vdwioffsetptr0+vdwjidx0H,
 415                                             &c6_00,&c12_00);
 416
 417             /* REACTION-FIELD ELECTROSTATICS */
 418             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 419             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 420
 421             /* LENNARD-JONES DISPERSION/REPULSION */
 422
 423             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 424             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 425             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 426             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 427             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 428
 429             d                = _mm256_sub_ps(r00,rswitch);
 430             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 431             d2               = _mm256_mul_ps(d,d);
 432             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)))))));
 433
 434             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 435
 436             /* Evaluate switch function */
 437             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 438             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 439             vvdw             = _mm256_mul_ps(vvdw,sw);
 440             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 441
 442             /* Update potential sum for this i atom from the interaction with this j atom. */
 443             velec            = _mm256_and_ps(velec,cutoff_mask);
 444             velec            = _mm256_andnot_ps(dummy_mask,velec);
 445             velecsum         = _mm256_add_ps(velecsum,velec);
 446             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 447             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 448             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 449
 450             fscal            = _mm256_add_ps(felec,fvdw);
 451
 452             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 453
 454             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 455
 456             /* Calculate temporary vectorial force */
 457             tx               = _mm256_mul_ps(fscal,dx00);
 458             ty               = _mm256_mul_ps(fscal,dy00);
 459             tz               = _mm256_mul_ps(fscal,dz00);
 460
 461             /* Update vectorial force */
 462             fix0             = _mm256_add_ps(fix0,tx);
 463             fiy0             = _mm256_add_ps(fiy0,ty);
 464             fiz0             = _mm256_add_ps(fiz0,tz);
 465
 466             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 467             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 468             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 469             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 470             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 471             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 472             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 473             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 474             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 475
 476             }
 477
 478             /* Inner loop uses 71 flops */
 479         }
 480
 481         /* End of innermost loop */
 482
 483         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 484                                                  f+i_coord_offset,fshift+i_shift_offset);
 485
 486         ggid                        = gid[iidx];
 487         /* Update potential energies */
 488         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 489         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 490
 491         /* Increment number of inner iterations */
 492         inneriter                  += j_index_end - j_index_start;
 493
 494         /* Outer loop uses 9 flops */
 495     }
 496
 497     /* Increment number of outer iterations */
 498     outeriter        += nri;
 499
 500     /* Update outer/inner flops */
 501
 502     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*71);
 503 }
 504 /*
 505  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_avx_256_single
 506  * Electrostatics interaction: ReactionField
 507  * VdW interaction:            LennardJones
 508  * Geometry:                   Particle-Particle
 509  * Calculate force/pot:        Force
 510  */
 511 void
 512 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_avx_256_single
 513                     (t_nblist                    * gmx_restrict       nlist,
 514                      rvec                        * gmx_restrict          xx,
 515                      rvec                        * gmx_restrict          ff,
 516                      t_forcerec                  * gmx_restrict          fr,
 517                      t_mdatoms                   * gmx_restrict     mdatoms,
 518                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 519                      t_nrnb                      * gmx_restrict        nrnb)
 520 {
 521     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 522      * just 0 for non-waters.
 523      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 524      * jnr indices corresponding to data put in the four positions in the SIMD register.
 525      */
 526     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 527     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 528     int              jnrA,jnrB,jnrC,jnrD;
 529     int              jnrE,jnrF,jnrG,jnrH;
 530     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 531     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 532     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 533     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 534     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 535     real             rcutoff_scalar;
 536     real             *shiftvec,*fshift,*x,*f;
 537     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 538     real             scratch[4*DIM];
 539     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 540     real *           vdwioffsetptr0;
 541     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 542     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 543     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 544     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 545     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 546     real             *charge;
 547     int              nvdwtype;
 548     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 549     int              *vdwtype;
 550     real             *vdwparam;
 551     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 552     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 553     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 554     real             rswitch_scalar,d_scalar;
 555     __m256           dummy_mask,cutoff_mask;
 556     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 557     __m256           one     = _mm256_set1_ps(1.0);
 558     __m256           two     = _mm256_set1_ps(2.0);
 559     x                = xx[0];
 560     f                = ff[0];
 561
 562     nri              = nlist->nri;
 563     iinr             = nlist->iinr;
 564     jindex           = nlist->jindex;
 565     jjnr             = nlist->jjnr;
 566     shiftidx         = nlist->shift;
 567     gid              = nlist->gid;
 568     shiftvec         = fr->shift_vec[0];
 569     fshift           = fr->fshift[0];
 570     facel            = _mm256_set1_ps(fr->epsfac);
 571     charge           = mdatoms->chargeA;
 572     krf              = _mm256_set1_ps(fr->ic->k_rf);
 573     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 574     crf              = _mm256_set1_ps(fr->ic->c_rf);
 575     nvdwtype         = fr->ntype;
 576     vdwparam         = fr->nbfp;
 577     vdwtype          = mdatoms->typeA;
 578
 579     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 580     rcutoff_scalar   = fr->rcoulomb;
 581     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 582     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 583
 584     rswitch_scalar   = fr->rvdw_switch;
 585     rswitch          = _mm256_set1_ps(rswitch_scalar);
 586     /* Setup switch parameters */
 587     d_scalar         = rcutoff_scalar-rswitch_scalar;
 588     d                = _mm256_set1_ps(d_scalar);
 589     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 590     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 591     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 592     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 593     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 594     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 595
 596     /* Avoid stupid compiler warnings */
 597     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 598     j_coord_offsetA = 0;
 599     j_coord_offsetB = 0;
 600     j_coord_offsetC = 0;
 601     j_coord_offsetD = 0;
 602     j_coord_offsetE = 0;
 603     j_coord_offsetF = 0;
 604     j_coord_offsetG = 0;
 605     j_coord_offsetH = 0;
 606
 607     outeriter        = 0;
 608     inneriter        = 0;
 609
 610     for(iidx=0;iidx<4*DIM;iidx++)
 611     {
 612         scratch[iidx] = 0.0;
 613     }
 614
 615     /* Start outer loop over neighborlists */
 616     for(iidx=0; iidx<nri; iidx++)
 617     {
 618         /* Load shift vector for this list */
 619         i_shift_offset   = DIM*shiftidx[iidx];
 620
 621         /* Load limits for loop over neighbors */
 622         j_index_start    = jindex[iidx];
 623         j_index_end      = jindex[iidx+1];
 624
 625         /* Get outer coordinate index */
 626         inr              = iinr[iidx];
 627         i_coord_offset   = DIM*inr;
 628
 629         /* Load i particle coords and add shift vector */
 630         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 631
 632         fix0             = _mm256_setzero_ps();
 633         fiy0             = _mm256_setzero_ps();
 634         fiz0             = _mm256_setzero_ps();
 635
 636         /* Load parameters for i particles */
 637         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 638         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 639
 640         /* Start inner kernel loop */
 641         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 642         {
 643
 644             /* Get j neighbor index, and coordinate index */
 645             jnrA             = jjnr[jidx];
 646             jnrB             = jjnr[jidx+1];
 647             jnrC             = jjnr[jidx+2];
 648             jnrD             = jjnr[jidx+3];
 649             jnrE             = jjnr[jidx+4];
 650             jnrF             = jjnr[jidx+5];
 651             jnrG             = jjnr[jidx+6];
 652             jnrH             = jjnr[jidx+7];
 653             j_coord_offsetA  = DIM*jnrA;
 654             j_coord_offsetB  = DIM*jnrB;
 655             j_coord_offsetC  = DIM*jnrC;
 656             j_coord_offsetD  = DIM*jnrD;
 657             j_coord_offsetE  = DIM*jnrE;
 658             j_coord_offsetF  = DIM*jnrF;
 659             j_coord_offsetG  = DIM*jnrG;
 660             j_coord_offsetH  = DIM*jnrH;
 661
 662             /* load j atom coordinates */
 663             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 664                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 665                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 666                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 667                                                  &jx0,&jy0,&jz0);
 668
 669             /* Calculate displacement vector */
 670             dx00             = _mm256_sub_ps(ix0,jx0);
 671             dy00             = _mm256_sub_ps(iy0,jy0);
 672             dz00             = _mm256_sub_ps(iz0,jz0);
 673
 674             /* Calculate squared distance and things based on it */
 675             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 676
 677             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 678
 679             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 680
 681             /* Load parameters for j particles */
 682             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 683                                                                  charge+jnrC+0,charge+jnrD+0,
 684                                                                  charge+jnrE+0,charge+jnrF+0,
 685                                                                  charge+jnrG+0,charge+jnrH+0);
 686             vdwjidx0A        = 2*vdwtype[jnrA+0];
 687             vdwjidx0B        = 2*vdwtype[jnrB+0];
 688             vdwjidx0C        = 2*vdwtype[jnrC+0];
 689             vdwjidx0D        = 2*vdwtype[jnrD+0];
 690             vdwjidx0E        = 2*vdwtype[jnrE+0];
 691             vdwjidx0F        = 2*vdwtype[jnrF+0];
 692             vdwjidx0G        = 2*vdwtype[jnrG+0];
 693             vdwjidx0H        = 2*vdwtype[jnrH+0];
 694
 695             /**************************
 696              * CALCULATE INTERACTIONS *
 697              **************************/
 698
 699             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 700             {
 701
 702             r00              = _mm256_mul_ps(rsq00,rinv00);
 703
 704             /* Compute parameters for interactions between i and j atoms */
 705             qq00             = _mm256_mul_ps(iq0,jq0);
 706             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 707                                             vdwioffsetptr0+vdwjidx0B,
 708                                             vdwioffsetptr0+vdwjidx0C,
 709                                             vdwioffsetptr0+vdwjidx0D,
 710                                             vdwioffsetptr0+vdwjidx0E,
 711                                             vdwioffsetptr0+vdwjidx0F,
 712                                             vdwioffsetptr0+vdwjidx0G,
 713                                             vdwioffsetptr0+vdwjidx0H,
 714                                             &c6_00,&c12_00);
 715
 716             /* REACTION-FIELD ELECTROSTATICS */
 717             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 718
 719             /* LENNARD-JONES DISPERSION/REPULSION */
 720
 721             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 722             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 723             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 724             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 725             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 726
 727             d                = _mm256_sub_ps(r00,rswitch);
 728             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 729             d2               = _mm256_mul_ps(d,d);
 730             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)))))));
 731
 732             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 733
 734             /* Evaluate switch function */
 735             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 736             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 737             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 738
 739             fscal            = _mm256_add_ps(felec,fvdw);
 740
 741             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 742
 743             /* Calculate temporary vectorial force */
 744             tx               = _mm256_mul_ps(fscal,dx00);
 745             ty               = _mm256_mul_ps(fscal,dy00);
 746             tz               = _mm256_mul_ps(fscal,dz00);
 747
 748             /* Update vectorial force */
 749             fix0             = _mm256_add_ps(fix0,tx);
 750             fiy0             = _mm256_add_ps(fiy0,ty);
 751             fiz0             = _mm256_add_ps(fiz0,tz);
 752
 753             fjptrA             = f+j_coord_offsetA;
 754             fjptrB             = f+j_coord_offsetB;
 755             fjptrC             = f+j_coord_offsetC;
 756             fjptrD             = f+j_coord_offsetD;
 757             fjptrE             = f+j_coord_offsetE;
 758             fjptrF             = f+j_coord_offsetF;
 759             fjptrG             = f+j_coord_offsetG;
 760             fjptrH             = f+j_coord_offsetH;
 761             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 762
 763             }
 764
 765             /* Inner loop uses 61 flops */
 766         }
 767
 768         if(jidx<j_index_end)
 769         {
 770
 771             /* Get j neighbor index, and coordinate index */
 772             jnrlistA         = jjnr[jidx];
 773             jnrlistB         = jjnr[jidx+1];
 774             jnrlistC         = jjnr[jidx+2];
 775             jnrlistD         = jjnr[jidx+3];
 776             jnrlistE         = jjnr[jidx+4];
 777             jnrlistF         = jjnr[jidx+5];
 778             jnrlistG         = jjnr[jidx+6];
 779             jnrlistH         = jjnr[jidx+7];
 780             /* Sign of each element will be negative for non-real atoms.
 781              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 782              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 783              */
 784             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 785                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 786
 787             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 788             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 789             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 790             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 791             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 792             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 793             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 794             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 795             j_coord_offsetA  = DIM*jnrA;
 796             j_coord_offsetB  = DIM*jnrB;
 797             j_coord_offsetC  = DIM*jnrC;
 798             j_coord_offsetD  = DIM*jnrD;
 799             j_coord_offsetE  = DIM*jnrE;
 800             j_coord_offsetF  = DIM*jnrF;
 801             j_coord_offsetG  = DIM*jnrG;
 802             j_coord_offsetH  = DIM*jnrH;
 803
 804             /* load j atom coordinates */
 805             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 806                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 807                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 808                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 809                                                  &jx0,&jy0,&jz0);
 810
 811             /* Calculate displacement vector */
 812             dx00             = _mm256_sub_ps(ix0,jx0);
 813             dy00             = _mm256_sub_ps(iy0,jy0);
 814             dz00             = _mm256_sub_ps(iz0,jz0);
 815
 816             /* Calculate squared distance and things based on it */
 817             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 818
 819             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 820
 821             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 822
 823             /* Load parameters for j particles */
 824             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 825                                                                  charge+jnrC+0,charge+jnrD+0,
 826                                                                  charge+jnrE+0,charge+jnrF+0,
 827                                                                  charge+jnrG+0,charge+jnrH+0);
 828             vdwjidx0A        = 2*vdwtype[jnrA+0];
 829             vdwjidx0B        = 2*vdwtype[jnrB+0];
 830             vdwjidx0C        = 2*vdwtype[jnrC+0];
 831             vdwjidx0D        = 2*vdwtype[jnrD+0];
 832             vdwjidx0E        = 2*vdwtype[jnrE+0];
 833             vdwjidx0F        = 2*vdwtype[jnrF+0];
 834             vdwjidx0G        = 2*vdwtype[jnrG+0];
 835             vdwjidx0H        = 2*vdwtype[jnrH+0];
 836
 837             /**************************
 838              * CALCULATE INTERACTIONS *
 839              **************************/
 840
 841             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 842             {
 843
 844             r00              = _mm256_mul_ps(rsq00,rinv00);
 845             r00              = _mm256_andnot_ps(dummy_mask,r00);
 846
 847             /* Compute parameters for interactions between i and j atoms */
 848             qq00             = _mm256_mul_ps(iq0,jq0);
 849             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 850                                             vdwioffsetptr0+vdwjidx0B,
 851                                             vdwioffsetptr0+vdwjidx0C,
 852                                             vdwioffsetptr0+vdwjidx0D,
 853                                             vdwioffsetptr0+vdwjidx0E,
 854                                             vdwioffsetptr0+vdwjidx0F,
 855                                             vdwioffsetptr0+vdwjidx0G,
 856                                             vdwioffsetptr0+vdwjidx0H,
 857                                             &c6_00,&c12_00);
 858
 859             /* REACTION-FIELD ELECTROSTATICS */
 860             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 861
 862             /* LENNARD-JONES DISPERSION/REPULSION */
 863
 864             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 865             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 866             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 867             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 868             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 869
 870             d                = _mm256_sub_ps(r00,rswitch);
 871             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 872             d2               = _mm256_mul_ps(d,d);
 873             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)))))));
 874
 875             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 876
 877             /* Evaluate switch function */
 878             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 879             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 880             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 881
 882             fscal            = _mm256_add_ps(felec,fvdw);
 883
 884             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 885
 886             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 887
 888             /* Calculate temporary vectorial force */
 889             tx               = _mm256_mul_ps(fscal,dx00);
 890             ty               = _mm256_mul_ps(fscal,dy00);
 891             tz               = _mm256_mul_ps(fscal,dz00);
 892
 893             /* Update vectorial force */
 894             fix0             = _mm256_add_ps(fix0,tx);
 895             fiy0             = _mm256_add_ps(fiy0,ty);
 896             fiz0             = _mm256_add_ps(fiz0,tz);
 897
 898             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 899             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 900             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 901             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 902             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 903             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 904             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 905             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 906             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 907
 908             }
 909
 910             /* Inner loop uses 62 flops */
 911         }
 912
 913         /* End of innermost loop */
 914
 915         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 916                                                  f+i_coord_offset,fshift+i_shift_offset);
 917
 918         /* Increment number of inner iterations */
 919         inneriter                  += j_index_end - j_index_start;
 920
 921         /* Outer loop uses 7 flops */
 922     }
 923
 924     /* Increment number of outer iterations */
 925     outeriter        += nri;
 926
 927     /* Update outer/inner flops */
 928
 929     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*62);
 930 }