src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_avx_256_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_single.h"
  34 #include "kernelutil_x86_avx_256_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_avx_256_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_avx_256_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrE,jnrF,jnrG,jnrH;
  62     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  63     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  64     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  65     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  66     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  67     real             rcutoff_scalar;
  68     real             *shiftvec,*fshift,*x,*f;
  69     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  70     real             scratch[4*DIM];
  71     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  72     real *           vdwioffsetptr0;
  73     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  75     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  84     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  85     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  86     real             rswitch_scalar,d_scalar;
  87     __m256           dummy_mask,cutoff_mask;
  88     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
  89     __m256           one     = _mm256_set1_ps(1.0);
  90     __m256           two     = _mm256_set1_ps(2.0);
  91     x                = xx[0];
  92     f                = ff[0];
  93
  94     nri              = nlist->nri;
  95     iinr             = nlist->iinr;
  96     jindex           = nlist->jindex;
  97     jjnr             = nlist->jjnr;
  98     shiftidx         = nlist->shift;
  99     gid              = nlist->gid;
 100     shiftvec         = fr->shift_vec[0];
 101     fshift           = fr->fshift[0];
 102     facel            = _mm256_set1_ps(fr->epsfac);
 103     charge           = mdatoms->chargeA;
 104     krf              = _mm256_set1_ps(fr->ic->k_rf);
 105     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 106     crf              = _mm256_set1_ps(fr->ic->c_rf);
 107     nvdwtype         = fr->ntype;
 108     vdwparam         = fr->nbfp;
 109     vdwtype          = mdatoms->typeA;
 110
 111     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 112     rcutoff_scalar   = fr->rcoulomb;
 113     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 114     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 115
 116     rswitch_scalar   = fr->rvdw_switch;
 117     rswitch          = _mm256_set1_ps(rswitch_scalar);
 118     /* Setup switch parameters */
 119     d_scalar         = rcutoff_scalar-rswitch_scalar;
 120     d                = _mm256_set1_ps(d_scalar);
 121     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 122     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 123     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 124     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 125     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 126     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 127
 128     /* Avoid stupid compiler warnings */
 129     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 130     j_coord_offsetA = 0;
 131     j_coord_offsetB = 0;
 132     j_coord_offsetC = 0;
 133     j_coord_offsetD = 0;
 134     j_coord_offsetE = 0;
 135     j_coord_offsetF = 0;
 136     j_coord_offsetG = 0;
 137     j_coord_offsetH = 0;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     for(iidx=0;iidx<4*DIM;iidx++)
 143     {
 144         scratch[iidx] = 0.0;
 145     }
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152
 153         /* Load limits for loop over neighbors */
 154         j_index_start    = jindex[iidx];
 155         j_index_end      = jindex[iidx+1];
 156
 157         /* Get outer coordinate index */
 158         inr              = iinr[iidx];
 159         i_coord_offset   = DIM*inr;
 160
 161         /* Load i particle coords and add shift vector */
 162         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 163
 164         fix0             = _mm256_setzero_ps();
 165         fiy0             = _mm256_setzero_ps();
 166         fiz0             = _mm256_setzero_ps();
 167
 168         /* Load parameters for i particles */
 169         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 170         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 171
 172         /* Reset potential sums */
 173         velecsum         = _mm256_setzero_ps();
 174         vvdwsum          = _mm256_setzero_ps();
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 178         {
 179
 180             /* Get j neighbor index, and coordinate index */
 181             jnrA             = jjnr[jidx];
 182             jnrB             = jjnr[jidx+1];
 183             jnrC             = jjnr[jidx+2];
 184             jnrD             = jjnr[jidx+3];
 185             jnrE             = jjnr[jidx+4];
 186             jnrF             = jjnr[jidx+5];
 187             jnrG             = jjnr[jidx+6];
 188             jnrH             = jjnr[jidx+7];
 189             j_coord_offsetA  = DIM*jnrA;
 190             j_coord_offsetB  = DIM*jnrB;
 191             j_coord_offsetC  = DIM*jnrC;
 192             j_coord_offsetD  = DIM*jnrD;
 193             j_coord_offsetE  = DIM*jnrE;
 194             j_coord_offsetF  = DIM*jnrF;
 195             j_coord_offsetG  = DIM*jnrG;
 196             j_coord_offsetH  = DIM*jnrH;
 197
 198             /* load j atom coordinates */
 199             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 200                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 201                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 202                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 203                                                  &jx0,&jy0,&jz0);
 204
 205             /* Calculate displacement vector */
 206             dx00             = _mm256_sub_ps(ix0,jx0);
 207             dy00             = _mm256_sub_ps(iy0,jy0);
 208             dz00             = _mm256_sub_ps(iz0,jz0);
 209
 210             /* Calculate squared distance and things based on it */
 211             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 212
 213             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 214
 215             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 216
 217             /* Load parameters for j particles */
 218             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 219                                                                  charge+jnrC+0,charge+jnrD+0,
 220                                                                  charge+jnrE+0,charge+jnrF+0,
 221                                                                  charge+jnrG+0,charge+jnrH+0);
 222             vdwjidx0A        = 2*vdwtype[jnrA+0];
 223             vdwjidx0B        = 2*vdwtype[jnrB+0];
 224             vdwjidx0C        = 2*vdwtype[jnrC+0];
 225             vdwjidx0D        = 2*vdwtype[jnrD+0];
 226             vdwjidx0E        = 2*vdwtype[jnrE+0];
 227             vdwjidx0F        = 2*vdwtype[jnrF+0];
 228             vdwjidx0G        = 2*vdwtype[jnrG+0];
 229             vdwjidx0H        = 2*vdwtype[jnrH+0];
 230
 231             /**************************
 232              * CALCULATE INTERACTIONS *
 233              **************************/
 234
 235             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 236             {
 237
 238             r00              = _mm256_mul_ps(rsq00,rinv00);
 239
 240             /* Compute parameters for interactions between i and j atoms */
 241             qq00             = _mm256_mul_ps(iq0,jq0);
 242             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 243                                             vdwioffsetptr0+vdwjidx0B,
 244                                             vdwioffsetptr0+vdwjidx0C,
 245                                             vdwioffsetptr0+vdwjidx0D,
 246                                             vdwioffsetptr0+vdwjidx0E,
 247                                             vdwioffsetptr0+vdwjidx0F,
 248                                             vdwioffsetptr0+vdwjidx0G,
 249                                             vdwioffsetptr0+vdwjidx0H,
 250                                             &c6_00,&c12_00);
 251
 252             /* REACTION-FIELD ELECTROSTATICS */
 253             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 254             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 255
 256             /* LENNARD-JONES DISPERSION/REPULSION */
 257
 258             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 259             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 260             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 261             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 262             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 263
 264             d                = _mm256_sub_ps(r00,rswitch);
 265             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 266             d2               = _mm256_mul_ps(d,d);
 267             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)))))));
 268
 269             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 270
 271             /* Evaluate switch function */
 272             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 273             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 274             vvdw             = _mm256_mul_ps(vvdw,sw);
 275             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 276
 277             /* Update potential sum for this i atom from the interaction with this j atom. */
 278             velec            = _mm256_and_ps(velec,cutoff_mask);
 279             velecsum         = _mm256_add_ps(velecsum,velec);
 280             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 281             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 282
 283             fscal            = _mm256_add_ps(felec,fvdw);
 284
 285             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 286
 287             /* Calculate temporary vectorial force */
 288             tx               = _mm256_mul_ps(fscal,dx00);
 289             ty               = _mm256_mul_ps(fscal,dy00);
 290             tz               = _mm256_mul_ps(fscal,dz00);
 291
 292             /* Update vectorial force */
 293             fix0             = _mm256_add_ps(fix0,tx);
 294             fiy0             = _mm256_add_ps(fiy0,ty);
 295             fiz0             = _mm256_add_ps(fiz0,tz);
 296
 297             fjptrA             = f+j_coord_offsetA;
 298             fjptrB             = f+j_coord_offsetB;
 299             fjptrC             = f+j_coord_offsetC;
 300             fjptrD             = f+j_coord_offsetD;
 301             fjptrE             = f+j_coord_offsetE;
 302             fjptrF             = f+j_coord_offsetF;
 303             fjptrG             = f+j_coord_offsetG;
 304             fjptrH             = f+j_coord_offsetH;
 305             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 306
 307             }
 308
 309             /* Inner loop uses 70 flops */
 310         }
 311
 312         if(jidx<j_index_end)
 313         {
 314
 315             /* Get j neighbor index, and coordinate index */
 316             jnrlistA         = jjnr[jidx];
 317             jnrlistB         = jjnr[jidx+1];
 318             jnrlistC         = jjnr[jidx+2];
 319             jnrlistD         = jjnr[jidx+3];
 320             jnrlistE         = jjnr[jidx+4];
 321             jnrlistF         = jjnr[jidx+5];
 322             jnrlistG         = jjnr[jidx+6];
 323             jnrlistH         = jjnr[jidx+7];
 324             /* Sign of each element will be negative for non-real atoms.
 325              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 326              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 327              */
 328             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 329                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 330
 331             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 332             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 333             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 334             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 335             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 336             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 337             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 338             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 339             j_coord_offsetA  = DIM*jnrA;
 340             j_coord_offsetB  = DIM*jnrB;
 341             j_coord_offsetC  = DIM*jnrC;
 342             j_coord_offsetD  = DIM*jnrD;
 343             j_coord_offsetE  = DIM*jnrE;
 344             j_coord_offsetF  = DIM*jnrF;
 345             j_coord_offsetG  = DIM*jnrG;
 346             j_coord_offsetH  = DIM*jnrH;
 347
 348             /* load j atom coordinates */
 349             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 350                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 351                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 352                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 353                                                  &jx0,&jy0,&jz0);
 354
 355             /* Calculate displacement vector */
 356             dx00             = _mm256_sub_ps(ix0,jx0);
 357             dy00             = _mm256_sub_ps(iy0,jy0);
 358             dz00             = _mm256_sub_ps(iz0,jz0);
 359
 360             /* Calculate squared distance and things based on it */
 361             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 362
 363             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 364
 365             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 366
 367             /* Load parameters for j particles */
 368             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 369                                                                  charge+jnrC+0,charge+jnrD+0,
 370                                                                  charge+jnrE+0,charge+jnrF+0,
 371                                                                  charge+jnrG+0,charge+jnrH+0);
 372             vdwjidx0A        = 2*vdwtype[jnrA+0];
 373             vdwjidx0B        = 2*vdwtype[jnrB+0];
 374             vdwjidx0C        = 2*vdwtype[jnrC+0];
 375             vdwjidx0D        = 2*vdwtype[jnrD+0];
 376             vdwjidx0E        = 2*vdwtype[jnrE+0];
 377             vdwjidx0F        = 2*vdwtype[jnrF+0];
 378             vdwjidx0G        = 2*vdwtype[jnrG+0];
 379             vdwjidx0H        = 2*vdwtype[jnrH+0];
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 386             {
 387
 388             r00              = _mm256_mul_ps(rsq00,rinv00);
 389             r00              = _mm256_andnot_ps(dummy_mask,r00);
 390
 391             /* Compute parameters for interactions between i and j atoms */
 392             qq00             = _mm256_mul_ps(iq0,jq0);
 393             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 394                                             vdwioffsetptr0+vdwjidx0B,
 395                                             vdwioffsetptr0+vdwjidx0C,
 396                                             vdwioffsetptr0+vdwjidx0D,
 397                                             vdwioffsetptr0+vdwjidx0E,
 398                                             vdwioffsetptr0+vdwjidx0F,
 399                                             vdwioffsetptr0+vdwjidx0G,
 400                                             vdwioffsetptr0+vdwjidx0H,
 401                                             &c6_00,&c12_00);
 402
 403             /* REACTION-FIELD ELECTROSTATICS */
 404             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 405             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 406
 407             /* LENNARD-JONES DISPERSION/REPULSION */
 408
 409             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 410             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 411             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 412             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 413             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 414
 415             d                = _mm256_sub_ps(r00,rswitch);
 416             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 417             d2               = _mm256_mul_ps(d,d);
 418             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)))))));
 419
 420             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 421
 422             /* Evaluate switch function */
 423             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 424             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 425             vvdw             = _mm256_mul_ps(vvdw,sw);
 426             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 427
 428             /* Update potential sum for this i atom from the interaction with this j atom. */
 429             velec            = _mm256_and_ps(velec,cutoff_mask);
 430             velec            = _mm256_andnot_ps(dummy_mask,velec);
 431             velecsum         = _mm256_add_ps(velecsum,velec);
 432             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 433             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 434             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 435
 436             fscal            = _mm256_add_ps(felec,fvdw);
 437
 438             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 439
 440             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 441
 442             /* Calculate temporary vectorial force */
 443             tx               = _mm256_mul_ps(fscal,dx00);
 444             ty               = _mm256_mul_ps(fscal,dy00);
 445             tz               = _mm256_mul_ps(fscal,dz00);
 446
 447             /* Update vectorial force */
 448             fix0             = _mm256_add_ps(fix0,tx);
 449             fiy0             = _mm256_add_ps(fiy0,ty);
 450             fiz0             = _mm256_add_ps(fiz0,tz);
 451
 452             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 453             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 454             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 455             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 456             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 457             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 458             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 459             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 460             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 461
 462             }
 463
 464             /* Inner loop uses 71 flops */
 465         }
 466
 467         /* End of innermost loop */
 468
 469         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 470                                                  f+i_coord_offset,fshift+i_shift_offset);
 471
 472         ggid                        = gid[iidx];
 473         /* Update potential energies */
 474         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 475         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 476
 477         /* Increment number of inner iterations */
 478         inneriter                  += j_index_end - j_index_start;
 479
 480         /* Outer loop uses 9 flops */
 481     }
 482
 483     /* Increment number of outer iterations */
 484     outeriter        += nri;
 485
 486     /* Update outer/inner flops */
 487
 488     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*71);
 489 }
 490 /*
 491  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_avx_256_single
 492  * Electrostatics interaction: ReactionField
 493  * VdW interaction:            LennardJones
 494  * Geometry:                   Particle-Particle
 495  * Calculate force/pot:        Force
 496  */
 497 void
 498 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_avx_256_single
 499                     (t_nblist * gmx_restrict                nlist,
 500                      rvec * gmx_restrict                    xx,
 501                      rvec * gmx_restrict                    ff,
 502                      t_forcerec * gmx_restrict              fr,
 503                      t_mdatoms * gmx_restrict               mdatoms,
 504                      nb_kernel_data_t * gmx_restrict        kernel_data,
 505                      t_nrnb * gmx_restrict                  nrnb)
 506 {
 507     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 508      * just 0 for non-waters.
 509      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 510      * jnr indices corresponding to data put in the four positions in the SIMD register.
 511      */
 512     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 513     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 514     int              jnrA,jnrB,jnrC,jnrD;
 515     int              jnrE,jnrF,jnrG,jnrH;
 516     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 517     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 518     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 519     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 520     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 521     real             rcutoff_scalar;
 522     real             *shiftvec,*fshift,*x,*f;
 523     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 524     real             scratch[4*DIM];
 525     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 526     real *           vdwioffsetptr0;
 527     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 528     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 529     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 530     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 531     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 532     real             *charge;
 533     int              nvdwtype;
 534     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 535     int              *vdwtype;
 536     real             *vdwparam;
 537     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 538     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 539     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 540     real             rswitch_scalar,d_scalar;
 541     __m256           dummy_mask,cutoff_mask;
 542     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 543     __m256           one     = _mm256_set1_ps(1.0);
 544     __m256           two     = _mm256_set1_ps(2.0);
 545     x                = xx[0];
 546     f                = ff[0];
 547
 548     nri              = nlist->nri;
 549     iinr             = nlist->iinr;
 550     jindex           = nlist->jindex;
 551     jjnr             = nlist->jjnr;
 552     shiftidx         = nlist->shift;
 553     gid              = nlist->gid;
 554     shiftvec         = fr->shift_vec[0];
 555     fshift           = fr->fshift[0];
 556     facel            = _mm256_set1_ps(fr->epsfac);
 557     charge           = mdatoms->chargeA;
 558     krf              = _mm256_set1_ps(fr->ic->k_rf);
 559     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 560     crf              = _mm256_set1_ps(fr->ic->c_rf);
 561     nvdwtype         = fr->ntype;
 562     vdwparam         = fr->nbfp;
 563     vdwtype          = mdatoms->typeA;
 564
 565     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 566     rcutoff_scalar   = fr->rcoulomb;
 567     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 568     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 569
 570     rswitch_scalar   = fr->rvdw_switch;
 571     rswitch          = _mm256_set1_ps(rswitch_scalar);
 572     /* Setup switch parameters */
 573     d_scalar         = rcutoff_scalar-rswitch_scalar;
 574     d                = _mm256_set1_ps(d_scalar);
 575     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 576     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 577     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 578     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 579     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 580     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 581
 582     /* Avoid stupid compiler warnings */
 583     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 584     j_coord_offsetA = 0;
 585     j_coord_offsetB = 0;
 586     j_coord_offsetC = 0;
 587     j_coord_offsetD = 0;
 588     j_coord_offsetE = 0;
 589     j_coord_offsetF = 0;
 590     j_coord_offsetG = 0;
 591     j_coord_offsetH = 0;
 592
 593     outeriter        = 0;
 594     inneriter        = 0;
 595
 596     for(iidx=0;iidx<4*DIM;iidx++)
 597     {
 598         scratch[iidx] = 0.0;
 599     }
 600
 601     /* Start outer loop over neighborlists */
 602     for(iidx=0; iidx<nri; iidx++)
 603     {
 604         /* Load shift vector for this list */
 605         i_shift_offset   = DIM*shiftidx[iidx];
 606
 607         /* Load limits for loop over neighbors */
 608         j_index_start    = jindex[iidx];
 609         j_index_end      = jindex[iidx+1];
 610
 611         /* Get outer coordinate index */
 612         inr              = iinr[iidx];
 613         i_coord_offset   = DIM*inr;
 614
 615         /* Load i particle coords and add shift vector */
 616         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 617
 618         fix0             = _mm256_setzero_ps();
 619         fiy0             = _mm256_setzero_ps();
 620         fiz0             = _mm256_setzero_ps();
 621
 622         /* Load parameters for i particles */
 623         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 624         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 625
 626         /* Start inner kernel loop */
 627         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 628         {
 629
 630             /* Get j neighbor index, and coordinate index */
 631             jnrA             = jjnr[jidx];
 632             jnrB             = jjnr[jidx+1];
 633             jnrC             = jjnr[jidx+2];
 634             jnrD             = jjnr[jidx+3];
 635             jnrE             = jjnr[jidx+4];
 636             jnrF             = jjnr[jidx+5];
 637             jnrG             = jjnr[jidx+6];
 638             jnrH             = jjnr[jidx+7];
 639             j_coord_offsetA  = DIM*jnrA;
 640             j_coord_offsetB  = DIM*jnrB;
 641             j_coord_offsetC  = DIM*jnrC;
 642             j_coord_offsetD  = DIM*jnrD;
 643             j_coord_offsetE  = DIM*jnrE;
 644             j_coord_offsetF  = DIM*jnrF;
 645             j_coord_offsetG  = DIM*jnrG;
 646             j_coord_offsetH  = DIM*jnrH;
 647
 648             /* load j atom coordinates */
 649             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 650                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 651                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 652                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 653                                                  &jx0,&jy0,&jz0);
 654
 655             /* Calculate displacement vector */
 656             dx00             = _mm256_sub_ps(ix0,jx0);
 657             dy00             = _mm256_sub_ps(iy0,jy0);
 658             dz00             = _mm256_sub_ps(iz0,jz0);
 659
 660             /* Calculate squared distance and things based on it */
 661             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 662
 663             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 664
 665             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 666
 667             /* Load parameters for j particles */
 668             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 669                                                                  charge+jnrC+0,charge+jnrD+0,
 670                                                                  charge+jnrE+0,charge+jnrF+0,
 671                                                                  charge+jnrG+0,charge+jnrH+0);
 672             vdwjidx0A        = 2*vdwtype[jnrA+0];
 673             vdwjidx0B        = 2*vdwtype[jnrB+0];
 674             vdwjidx0C        = 2*vdwtype[jnrC+0];
 675             vdwjidx0D        = 2*vdwtype[jnrD+0];
 676             vdwjidx0E        = 2*vdwtype[jnrE+0];
 677             vdwjidx0F        = 2*vdwtype[jnrF+0];
 678             vdwjidx0G        = 2*vdwtype[jnrG+0];
 679             vdwjidx0H        = 2*vdwtype[jnrH+0];
 680
 681             /**************************
 682              * CALCULATE INTERACTIONS *
 683              **************************/
 684
 685             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 686             {
 687
 688             r00              = _mm256_mul_ps(rsq00,rinv00);
 689
 690             /* Compute parameters for interactions between i and j atoms */
 691             qq00             = _mm256_mul_ps(iq0,jq0);
 692             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 693                                             vdwioffsetptr0+vdwjidx0B,
 694                                             vdwioffsetptr0+vdwjidx0C,
 695                                             vdwioffsetptr0+vdwjidx0D,
 696                                             vdwioffsetptr0+vdwjidx0E,
 697                                             vdwioffsetptr0+vdwjidx0F,
 698                                             vdwioffsetptr0+vdwjidx0G,
 699                                             vdwioffsetptr0+vdwjidx0H,
 700                                             &c6_00,&c12_00);
 701
 702             /* REACTION-FIELD ELECTROSTATICS */
 703             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 704
 705             /* LENNARD-JONES DISPERSION/REPULSION */
 706
 707             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 708             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 709             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 710             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 711             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 712
 713             d                = _mm256_sub_ps(r00,rswitch);
 714             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 715             d2               = _mm256_mul_ps(d,d);
 716             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)))))));
 717
 718             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 719
 720             /* Evaluate switch function */
 721             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 722             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 723             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 724
 725             fscal            = _mm256_add_ps(felec,fvdw);
 726
 727             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 728
 729             /* Calculate temporary vectorial force */
 730             tx               = _mm256_mul_ps(fscal,dx00);
 731             ty               = _mm256_mul_ps(fscal,dy00);
 732             tz               = _mm256_mul_ps(fscal,dz00);
 733
 734             /* Update vectorial force */
 735             fix0             = _mm256_add_ps(fix0,tx);
 736             fiy0             = _mm256_add_ps(fiy0,ty);
 737             fiz0             = _mm256_add_ps(fiz0,tz);
 738
 739             fjptrA             = f+j_coord_offsetA;
 740             fjptrB             = f+j_coord_offsetB;
 741             fjptrC             = f+j_coord_offsetC;
 742             fjptrD             = f+j_coord_offsetD;
 743             fjptrE             = f+j_coord_offsetE;
 744             fjptrF             = f+j_coord_offsetF;
 745             fjptrG             = f+j_coord_offsetG;
 746             fjptrH             = f+j_coord_offsetH;
 747             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 748
 749             }
 750
 751             /* Inner loop uses 61 flops */
 752         }
 753
 754         if(jidx<j_index_end)
 755         {
 756
 757             /* Get j neighbor index, and coordinate index */
 758             jnrlistA         = jjnr[jidx];
 759             jnrlistB         = jjnr[jidx+1];
 760             jnrlistC         = jjnr[jidx+2];
 761             jnrlistD         = jjnr[jidx+3];
 762             jnrlistE         = jjnr[jidx+4];
 763             jnrlistF         = jjnr[jidx+5];
 764             jnrlistG         = jjnr[jidx+6];
 765             jnrlistH         = jjnr[jidx+7];
 766             /* Sign of each element will be negative for non-real atoms.
 767              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 768              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 769              */
 770             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 771                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 772
 773             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 774             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 775             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 776             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 777             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 778             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 779             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 780             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 781             j_coord_offsetA  = DIM*jnrA;
 782             j_coord_offsetB  = DIM*jnrB;
 783             j_coord_offsetC  = DIM*jnrC;
 784             j_coord_offsetD  = DIM*jnrD;
 785             j_coord_offsetE  = DIM*jnrE;
 786             j_coord_offsetF  = DIM*jnrF;
 787             j_coord_offsetG  = DIM*jnrG;
 788             j_coord_offsetH  = DIM*jnrH;
 789
 790             /* load j atom coordinates */
 791             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 792                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 793                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 794                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 795                                                  &jx0,&jy0,&jz0);
 796
 797             /* Calculate displacement vector */
 798             dx00             = _mm256_sub_ps(ix0,jx0);
 799             dy00             = _mm256_sub_ps(iy0,jy0);
 800             dz00             = _mm256_sub_ps(iz0,jz0);
 801
 802             /* Calculate squared distance and things based on it */
 803             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 804
 805             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 806
 807             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 808
 809             /* Load parameters for j particles */
 810             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 811                                                                  charge+jnrC+0,charge+jnrD+0,
 812                                                                  charge+jnrE+0,charge+jnrF+0,
 813                                                                  charge+jnrG+0,charge+jnrH+0);
 814             vdwjidx0A        = 2*vdwtype[jnrA+0];
 815             vdwjidx0B        = 2*vdwtype[jnrB+0];
 816             vdwjidx0C        = 2*vdwtype[jnrC+0];
 817             vdwjidx0D        = 2*vdwtype[jnrD+0];
 818             vdwjidx0E        = 2*vdwtype[jnrE+0];
 819             vdwjidx0F        = 2*vdwtype[jnrF+0];
 820             vdwjidx0G        = 2*vdwtype[jnrG+0];
 821             vdwjidx0H        = 2*vdwtype[jnrH+0];
 822
 823             /**************************
 824              * CALCULATE INTERACTIONS *
 825              **************************/
 826
 827             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 828             {
 829
 830             r00              = _mm256_mul_ps(rsq00,rinv00);
 831             r00              = _mm256_andnot_ps(dummy_mask,r00);
 832
 833             /* Compute parameters for interactions between i and j atoms */
 834             qq00             = _mm256_mul_ps(iq0,jq0);
 835             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 836                                             vdwioffsetptr0+vdwjidx0B,
 837                                             vdwioffsetptr0+vdwjidx0C,
 838                                             vdwioffsetptr0+vdwjidx0D,
 839                                             vdwioffsetptr0+vdwjidx0E,
 840                                             vdwioffsetptr0+vdwjidx0F,
 841                                             vdwioffsetptr0+vdwjidx0G,
 842                                             vdwioffsetptr0+vdwjidx0H,
 843                                             &c6_00,&c12_00);
 844
 845             /* REACTION-FIELD ELECTROSTATICS */
 846             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 847
 848             /* LENNARD-JONES DISPERSION/REPULSION */
 849
 850             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 851             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 852             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 853             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 854             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 855
 856             d                = _mm256_sub_ps(r00,rswitch);
 857             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 858             d2               = _mm256_mul_ps(d,d);
 859             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)))))));
 860
 861             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 862
 863             /* Evaluate switch function */
 864             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 865             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 866             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 867
 868             fscal            = _mm256_add_ps(felec,fvdw);
 869
 870             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 871
 872             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 873
 874             /* Calculate temporary vectorial force */
 875             tx               = _mm256_mul_ps(fscal,dx00);
 876             ty               = _mm256_mul_ps(fscal,dy00);
 877             tz               = _mm256_mul_ps(fscal,dz00);
 878
 879             /* Update vectorial force */
 880             fix0             = _mm256_add_ps(fix0,tx);
 881             fiy0             = _mm256_add_ps(fiy0,ty);
 882             fiz0             = _mm256_add_ps(fiz0,tz);
 883
 884             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 885             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 886             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 887             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 888             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 889             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 890             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 891             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 892             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 893
 894             }
 895
 896             /* Inner loop uses 62 flops */
 897         }
 898
 899         /* End of innermost loop */
 900
 901         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 902                                                  f+i_coord_offset,fshift+i_shift_offset);
 903
 904         /* Increment number of inner iterations */
 905         inneriter                  += j_index_end - j_index_start;
 906
 907         /* Outer loop uses 7 flops */
 908     }
 909
 910     /* Increment number of outer iterations */
 911     outeriter        += nri;
 912
 913     /* Update outer/inner flops */
 914
 915     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*62);
 916 }