src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_single.h"
  50 #include "kernelutil_x86_avx_256_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_avx_256_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_avx_256_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrE,jnrF,jnrG,jnrH;
  78     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  79     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  80     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  81     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  82     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  83     real             rcutoff_scalar;
  84     real             *shiftvec,*fshift,*x,*f;
  85     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  86     real             scratch[4*DIM];
  87     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  88     real *           vdwioffsetptr0;
  89     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  90     real *           vdwioffsetptr1;
  91     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  92     real *           vdwioffsetptr2;
  93     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  94     real *           vdwioffsetptr3;
  95     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  96     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  97     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  98     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  99     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 100     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 101     __m256           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 102     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 103     real             *charge;
 104     int              nvdwtype;
 105     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 106     int              *vdwtype;
 107     real             *vdwparam;
 108     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 109     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 110     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 111     real             rswitch_scalar,d_scalar;
 112     __m256           dummy_mask,cutoff_mask;
 113     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 114     __m256           one     = _mm256_set1_ps(1.0);
 115     __m256           two     = _mm256_set1_ps(2.0);
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = _mm256_set1_ps(fr->epsfac);
 128     charge           = mdatoms->chargeA;
 129     krf              = _mm256_set1_ps(fr->ic->k_rf);
 130     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 131     crf              = _mm256_set1_ps(fr->ic->c_rf);
 132     nvdwtype         = fr->ntype;
 133     vdwparam         = fr->nbfp;
 134     vdwtype          = mdatoms->typeA;
 135
 136     /* Setup water-specific parameters */
 137     inr              = nlist->iinr[0];
 138     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 139     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 140     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 141     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 142
 143     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 144     rcutoff_scalar   = fr->rcoulomb;
 145     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 146     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 147
 148     rswitch_scalar   = fr->rvdw_switch;
 149     rswitch          = _mm256_set1_ps(rswitch_scalar);
 150     /* Setup switch parameters */
 151     d_scalar         = rcutoff_scalar-rswitch_scalar;
 152     d                = _mm256_set1_ps(d_scalar);
 153     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 154     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 155     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 156     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 157     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 158     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 159
 160     /* Avoid stupid compiler warnings */
 161     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 162     j_coord_offsetA = 0;
 163     j_coord_offsetB = 0;
 164     j_coord_offsetC = 0;
 165     j_coord_offsetD = 0;
 166     j_coord_offsetE = 0;
 167     j_coord_offsetF = 0;
 168     j_coord_offsetG = 0;
 169     j_coord_offsetH = 0;
 170
 171     outeriter        = 0;
 172     inneriter        = 0;
 173
 174     for(iidx=0;iidx<4*DIM;iidx++)
 175     {
 176         scratch[iidx] = 0.0;
 177     }
 178
 179     /* Start outer loop over neighborlists */
 180     for(iidx=0; iidx<nri; iidx++)
 181     {
 182         /* Load shift vector for this list */
 183         i_shift_offset   = DIM*shiftidx[iidx];
 184
 185         /* Load limits for loop over neighbors */
 186         j_index_start    = jindex[iidx];
 187         j_index_end      = jindex[iidx+1];
 188
 189         /* Get outer coordinate index */
 190         inr              = iinr[iidx];
 191         i_coord_offset   = DIM*inr;
 192
 193         /* Load i particle coords and add shift vector */
 194         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 195                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 196
 197         fix0             = _mm256_setzero_ps();
 198         fiy0             = _mm256_setzero_ps();
 199         fiz0             = _mm256_setzero_ps();
 200         fix1             = _mm256_setzero_ps();
 201         fiy1             = _mm256_setzero_ps();
 202         fiz1             = _mm256_setzero_ps();
 203         fix2             = _mm256_setzero_ps();
 204         fiy2             = _mm256_setzero_ps();
 205         fiz2             = _mm256_setzero_ps();
 206         fix3             = _mm256_setzero_ps();
 207         fiy3             = _mm256_setzero_ps();
 208         fiz3             = _mm256_setzero_ps();
 209
 210         /* Reset potential sums */
 211         velecsum         = _mm256_setzero_ps();
 212         vvdwsum          = _mm256_setzero_ps();
 213
 214         /* Start inner kernel loop */
 215         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 216         {
 217
 218             /* Get j neighbor index, and coordinate index */
 219             jnrA             = jjnr[jidx];
 220             jnrB             = jjnr[jidx+1];
 221             jnrC             = jjnr[jidx+2];
 222             jnrD             = jjnr[jidx+3];
 223             jnrE             = jjnr[jidx+4];
 224             jnrF             = jjnr[jidx+5];
 225             jnrG             = jjnr[jidx+6];
 226             jnrH             = jjnr[jidx+7];
 227             j_coord_offsetA  = DIM*jnrA;
 228             j_coord_offsetB  = DIM*jnrB;
 229             j_coord_offsetC  = DIM*jnrC;
 230             j_coord_offsetD  = DIM*jnrD;
 231             j_coord_offsetE  = DIM*jnrE;
 232             j_coord_offsetF  = DIM*jnrF;
 233             j_coord_offsetG  = DIM*jnrG;
 234             j_coord_offsetH  = DIM*jnrH;
 235
 236             /* load j atom coordinates */
 237             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 238                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 239                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 240                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 241                                                  &jx0,&jy0,&jz0);
 242
 243             /* Calculate displacement vector */
 244             dx00             = _mm256_sub_ps(ix0,jx0);
 245             dy00             = _mm256_sub_ps(iy0,jy0);
 246             dz00             = _mm256_sub_ps(iz0,jz0);
 247             dx10             = _mm256_sub_ps(ix1,jx0);
 248             dy10             = _mm256_sub_ps(iy1,jy0);
 249             dz10             = _mm256_sub_ps(iz1,jz0);
 250             dx20             = _mm256_sub_ps(ix2,jx0);
 251             dy20             = _mm256_sub_ps(iy2,jy0);
 252             dz20             = _mm256_sub_ps(iz2,jz0);
 253             dx30             = _mm256_sub_ps(ix3,jx0);
 254             dy30             = _mm256_sub_ps(iy3,jy0);
 255             dz30             = _mm256_sub_ps(iz3,jz0);
 256
 257             /* Calculate squared distance and things based on it */
 258             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 259             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 260             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 261             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
 262
 263             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 264             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 265             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 266             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
 267
 268             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 269             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 270             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 271             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
 272
 273             /* Load parameters for j particles */
 274             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 275                                                                  charge+jnrC+0,charge+jnrD+0,
 276                                                                  charge+jnrE+0,charge+jnrF+0,
 277                                                                  charge+jnrG+0,charge+jnrH+0);
 278             vdwjidx0A        = 2*vdwtype[jnrA+0];
 279             vdwjidx0B        = 2*vdwtype[jnrB+0];
 280             vdwjidx0C        = 2*vdwtype[jnrC+0];
 281             vdwjidx0D        = 2*vdwtype[jnrD+0];
 282             vdwjidx0E        = 2*vdwtype[jnrE+0];
 283             vdwjidx0F        = 2*vdwtype[jnrF+0];
 284             vdwjidx0G        = 2*vdwtype[jnrG+0];
 285             vdwjidx0H        = 2*vdwtype[jnrH+0];
 286
 287             fjx0             = _mm256_setzero_ps();
 288             fjy0             = _mm256_setzero_ps();
 289             fjz0             = _mm256_setzero_ps();
 290
 291             /**************************
 292              * CALCULATE INTERACTIONS *
 293              **************************/
 294
 295             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 296             {
 297
 298             r00              = _mm256_mul_ps(rsq00,rinv00);
 299
 300             /* Compute parameters for interactions between i and j atoms */
 301             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 302                                             vdwioffsetptr0+vdwjidx0B,
 303                                             vdwioffsetptr0+vdwjidx0C,
 304                                             vdwioffsetptr0+vdwjidx0D,
 305                                             vdwioffsetptr0+vdwjidx0E,
 306                                             vdwioffsetptr0+vdwjidx0F,
 307                                             vdwioffsetptr0+vdwjidx0G,
 308                                             vdwioffsetptr0+vdwjidx0H,
 309                                             &c6_00,&c12_00);
 310
 311             /* LENNARD-JONES DISPERSION/REPULSION */
 312
 313             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 314             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 315             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 316             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 317             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 318
 319             d                = _mm256_sub_ps(r00,rswitch);
 320             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 321             d2               = _mm256_mul_ps(d,d);
 322             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)))))));
 323
 324             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 325
 326             /* Evaluate switch function */
 327             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 328             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 329             vvdw             = _mm256_mul_ps(vvdw,sw);
 330             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 331
 332             /* Update potential sum for this i atom from the interaction with this j atom. */
 333             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 334             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 335
 336             fscal            = fvdw;
 337
 338             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 339
 340             /* Calculate temporary vectorial force */
 341             tx               = _mm256_mul_ps(fscal,dx00);
 342             ty               = _mm256_mul_ps(fscal,dy00);
 343             tz               = _mm256_mul_ps(fscal,dz00);
 344
 345             /* Update vectorial force */
 346             fix0             = _mm256_add_ps(fix0,tx);
 347             fiy0             = _mm256_add_ps(fiy0,ty);
 348             fiz0             = _mm256_add_ps(fiz0,tz);
 349
 350             fjx0             = _mm256_add_ps(fjx0,tx);
 351             fjy0             = _mm256_add_ps(fjy0,ty);
 352             fjz0             = _mm256_add_ps(fjz0,tz);
 353
 354             }
 355
 356             /**************************
 357              * CALCULATE INTERACTIONS *
 358              **************************/
 359
 360             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 361             {
 362
 363             /* Compute parameters for interactions between i and j atoms */
 364             qq10             = _mm256_mul_ps(iq1,jq0);
 365
 366             /* REACTION-FIELD ELECTROSTATICS */
 367             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 368             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 369
 370             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 371
 372             /* Update potential sum for this i atom from the interaction with this j atom. */
 373             velec            = _mm256_and_ps(velec,cutoff_mask);
 374             velecsum         = _mm256_add_ps(velecsum,velec);
 375
 376             fscal            = felec;
 377
 378             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 379
 380             /* Calculate temporary vectorial force */
 381             tx               = _mm256_mul_ps(fscal,dx10);
 382             ty               = _mm256_mul_ps(fscal,dy10);
 383             tz               = _mm256_mul_ps(fscal,dz10);
 384
 385             /* Update vectorial force */
 386             fix1             = _mm256_add_ps(fix1,tx);
 387             fiy1             = _mm256_add_ps(fiy1,ty);
 388             fiz1             = _mm256_add_ps(fiz1,tz);
 389
 390             fjx0             = _mm256_add_ps(fjx0,tx);
 391             fjy0             = _mm256_add_ps(fjy0,ty);
 392             fjz0             = _mm256_add_ps(fjz0,tz);
 393
 394             }
 395
 396             /**************************
 397              * CALCULATE INTERACTIONS *
 398              **************************/
 399
 400             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 401             {
 402
 403             /* Compute parameters for interactions between i and j atoms */
 404             qq20             = _mm256_mul_ps(iq2,jq0);
 405
 406             /* REACTION-FIELD ELECTROSTATICS */
 407             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 408             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 409
 410             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 411
 412             /* Update potential sum for this i atom from the interaction with this j atom. */
 413             velec            = _mm256_and_ps(velec,cutoff_mask);
 414             velecsum         = _mm256_add_ps(velecsum,velec);
 415
 416             fscal            = felec;
 417
 418             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = _mm256_mul_ps(fscal,dx20);
 422             ty               = _mm256_mul_ps(fscal,dy20);
 423             tz               = _mm256_mul_ps(fscal,dz20);
 424
 425             /* Update vectorial force */
 426             fix2             = _mm256_add_ps(fix2,tx);
 427             fiy2             = _mm256_add_ps(fiy2,ty);
 428             fiz2             = _mm256_add_ps(fiz2,tz);
 429
 430             fjx0             = _mm256_add_ps(fjx0,tx);
 431             fjy0             = _mm256_add_ps(fjy0,ty);
 432             fjz0             = _mm256_add_ps(fjz0,tz);
 433
 434             }
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 441             {
 442
 443             /* Compute parameters for interactions between i and j atoms */
 444             qq30             = _mm256_mul_ps(iq3,jq0);
 445
 446             /* REACTION-FIELD ELECTROSTATICS */
 447             velec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
 448             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
 449
 450             cutoff_mask      = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
 451
 452             /* Update potential sum for this i atom from the interaction with this j atom. */
 453             velec            = _mm256_and_ps(velec,cutoff_mask);
 454             velecsum         = _mm256_add_ps(velecsum,velec);
 455
 456             fscal            = felec;
 457
 458             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = _mm256_mul_ps(fscal,dx30);
 462             ty               = _mm256_mul_ps(fscal,dy30);
 463             tz               = _mm256_mul_ps(fscal,dz30);
 464
 465             /* Update vectorial force */
 466             fix3             = _mm256_add_ps(fix3,tx);
 467             fiy3             = _mm256_add_ps(fiy3,ty);
 468             fiz3             = _mm256_add_ps(fiz3,tz);
 469
 470             fjx0             = _mm256_add_ps(fjx0,tx);
 471             fjy0             = _mm256_add_ps(fjy0,ty);
 472             fjz0             = _mm256_add_ps(fjz0,tz);
 473
 474             }
 475
 476             fjptrA             = f+j_coord_offsetA;
 477             fjptrB             = f+j_coord_offsetB;
 478             fjptrC             = f+j_coord_offsetC;
 479             fjptrD             = f+j_coord_offsetD;
 480             fjptrE             = f+j_coord_offsetE;
 481             fjptrF             = f+j_coord_offsetF;
 482             fjptrG             = f+j_coord_offsetG;
 483             fjptrH             = f+j_coord_offsetH;
 484
 485             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 486
 487             /* Inner loop uses 170 flops */
 488         }
 489
 490         if(jidx<j_index_end)
 491         {
 492
 493             /* Get j neighbor index, and coordinate index */
 494             jnrlistA         = jjnr[jidx];
 495             jnrlistB         = jjnr[jidx+1];
 496             jnrlistC         = jjnr[jidx+2];
 497             jnrlistD         = jjnr[jidx+3];
 498             jnrlistE         = jjnr[jidx+4];
 499             jnrlistF         = jjnr[jidx+5];
 500             jnrlistG         = jjnr[jidx+6];
 501             jnrlistH         = jjnr[jidx+7];
 502             /* Sign of each element will be negative for non-real atoms.
 503              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 504              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 505              */
 506             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 507                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 508
 509             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 510             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 511             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 512             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 513             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 514             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 515             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 516             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 517             j_coord_offsetA  = DIM*jnrA;
 518             j_coord_offsetB  = DIM*jnrB;
 519             j_coord_offsetC  = DIM*jnrC;
 520             j_coord_offsetD  = DIM*jnrD;
 521             j_coord_offsetE  = DIM*jnrE;
 522             j_coord_offsetF  = DIM*jnrF;
 523             j_coord_offsetG  = DIM*jnrG;
 524             j_coord_offsetH  = DIM*jnrH;
 525
 526             /* load j atom coordinates */
 527             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 528                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 529                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 530                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 531                                                  &jx0,&jy0,&jz0);
 532
 533             /* Calculate displacement vector */
 534             dx00             = _mm256_sub_ps(ix0,jx0);
 535             dy00             = _mm256_sub_ps(iy0,jy0);
 536             dz00             = _mm256_sub_ps(iz0,jz0);
 537             dx10             = _mm256_sub_ps(ix1,jx0);
 538             dy10             = _mm256_sub_ps(iy1,jy0);
 539             dz10             = _mm256_sub_ps(iz1,jz0);
 540             dx20             = _mm256_sub_ps(ix2,jx0);
 541             dy20             = _mm256_sub_ps(iy2,jy0);
 542             dz20             = _mm256_sub_ps(iz2,jz0);
 543             dx30             = _mm256_sub_ps(ix3,jx0);
 544             dy30             = _mm256_sub_ps(iy3,jy0);
 545             dz30             = _mm256_sub_ps(iz3,jz0);
 546
 547             /* Calculate squared distance and things based on it */
 548             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 549             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 550             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 551             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
 552
 553             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 554             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 555             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 556             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
 557
 558             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 559             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 560             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 561             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
 562
 563             /* Load parameters for j particles */
 564             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 565                                                                  charge+jnrC+0,charge+jnrD+0,
 566                                                                  charge+jnrE+0,charge+jnrF+0,
 567                                                                  charge+jnrG+0,charge+jnrH+0);
 568             vdwjidx0A        = 2*vdwtype[jnrA+0];
 569             vdwjidx0B        = 2*vdwtype[jnrB+0];
 570             vdwjidx0C        = 2*vdwtype[jnrC+0];
 571             vdwjidx0D        = 2*vdwtype[jnrD+0];
 572             vdwjidx0E        = 2*vdwtype[jnrE+0];
 573             vdwjidx0F        = 2*vdwtype[jnrF+0];
 574             vdwjidx0G        = 2*vdwtype[jnrG+0];
 575             vdwjidx0H        = 2*vdwtype[jnrH+0];
 576
 577             fjx0             = _mm256_setzero_ps();
 578             fjy0             = _mm256_setzero_ps();
 579             fjz0             = _mm256_setzero_ps();
 580
 581             /**************************
 582              * CALCULATE INTERACTIONS *
 583              **************************/
 584
 585             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 586             {
 587
 588             r00              = _mm256_mul_ps(rsq00,rinv00);
 589             r00              = _mm256_andnot_ps(dummy_mask,r00);
 590
 591             /* Compute parameters for interactions between i and j atoms */
 592             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 593                                             vdwioffsetptr0+vdwjidx0B,
 594                                             vdwioffsetptr0+vdwjidx0C,
 595                                             vdwioffsetptr0+vdwjidx0D,
 596                                             vdwioffsetptr0+vdwjidx0E,
 597                                             vdwioffsetptr0+vdwjidx0F,
 598                                             vdwioffsetptr0+vdwjidx0G,
 599                                             vdwioffsetptr0+vdwjidx0H,
 600                                             &c6_00,&c12_00);
 601
 602             /* LENNARD-JONES DISPERSION/REPULSION */
 603
 604             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 605             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 606             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 607             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 608             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 609
 610             d                = _mm256_sub_ps(r00,rswitch);
 611             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 612             d2               = _mm256_mul_ps(d,d);
 613             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)))))));
 614
 615             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 616
 617             /* Evaluate switch function */
 618             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 619             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 620             vvdw             = _mm256_mul_ps(vvdw,sw);
 621             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 622
 623             /* Update potential sum for this i atom from the interaction with this j atom. */
 624             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 625             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 626             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 627
 628             fscal            = fvdw;
 629
 630             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 631
 632             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 633
 634             /* Calculate temporary vectorial force */
 635             tx               = _mm256_mul_ps(fscal,dx00);
 636             ty               = _mm256_mul_ps(fscal,dy00);
 637             tz               = _mm256_mul_ps(fscal,dz00);
 638
 639             /* Update vectorial force */
 640             fix0             = _mm256_add_ps(fix0,tx);
 641             fiy0             = _mm256_add_ps(fiy0,ty);
 642             fiz0             = _mm256_add_ps(fiz0,tz);
 643
 644             fjx0             = _mm256_add_ps(fjx0,tx);
 645             fjy0             = _mm256_add_ps(fjy0,ty);
 646             fjz0             = _mm256_add_ps(fjz0,tz);
 647
 648             }
 649
 650             /**************************
 651              * CALCULATE INTERACTIONS *
 652              **************************/
 653
 654             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 655             {
 656
 657             /* Compute parameters for interactions between i and j atoms */
 658             qq10             = _mm256_mul_ps(iq1,jq0);
 659
 660             /* REACTION-FIELD ELECTROSTATICS */
 661             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 662             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 663
 664             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 665
 666             /* Update potential sum for this i atom from the interaction with this j atom. */
 667             velec            = _mm256_and_ps(velec,cutoff_mask);
 668             velec            = _mm256_andnot_ps(dummy_mask,velec);
 669             velecsum         = _mm256_add_ps(velecsum,velec);
 670
 671             fscal            = felec;
 672
 673             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 674
 675             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 676
 677             /* Calculate temporary vectorial force */
 678             tx               = _mm256_mul_ps(fscal,dx10);
 679             ty               = _mm256_mul_ps(fscal,dy10);
 680             tz               = _mm256_mul_ps(fscal,dz10);
 681
 682             /* Update vectorial force */
 683             fix1             = _mm256_add_ps(fix1,tx);
 684             fiy1             = _mm256_add_ps(fiy1,ty);
 685             fiz1             = _mm256_add_ps(fiz1,tz);
 686
 687             fjx0             = _mm256_add_ps(fjx0,tx);
 688             fjy0             = _mm256_add_ps(fjy0,ty);
 689             fjz0             = _mm256_add_ps(fjz0,tz);
 690
 691             }
 692
 693             /**************************
 694              * CALCULATE INTERACTIONS *
 695              **************************/
 696
 697             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 698             {
 699
 700             /* Compute parameters for interactions between i and j atoms */
 701             qq20             = _mm256_mul_ps(iq2,jq0);
 702
 703             /* REACTION-FIELD ELECTROSTATICS */
 704             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 705             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 706
 707             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 708
 709             /* Update potential sum for this i atom from the interaction with this j atom. */
 710             velec            = _mm256_and_ps(velec,cutoff_mask);
 711             velec            = _mm256_andnot_ps(dummy_mask,velec);
 712             velecsum         = _mm256_add_ps(velecsum,velec);
 713
 714             fscal            = felec;
 715
 716             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 717
 718             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 719
 720             /* Calculate temporary vectorial force */
 721             tx               = _mm256_mul_ps(fscal,dx20);
 722             ty               = _mm256_mul_ps(fscal,dy20);
 723             tz               = _mm256_mul_ps(fscal,dz20);
 724
 725             /* Update vectorial force */
 726             fix2             = _mm256_add_ps(fix2,tx);
 727             fiy2             = _mm256_add_ps(fiy2,ty);
 728             fiz2             = _mm256_add_ps(fiz2,tz);
 729
 730             fjx0             = _mm256_add_ps(fjx0,tx);
 731             fjy0             = _mm256_add_ps(fjy0,ty);
 732             fjz0             = _mm256_add_ps(fjz0,tz);
 733
 734             }
 735
 736             /**************************
 737              * CALCULATE INTERACTIONS *
 738              **************************/
 739
 740             if (gmx_mm256_any_lt(rsq30,rcutoff2))
 741             {
 742
 743             /* Compute parameters for interactions between i and j atoms */
 744             qq30             = _mm256_mul_ps(iq3,jq0);
 745
 746             /* REACTION-FIELD ELECTROSTATICS */
 747             velec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
 748             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
 749
 750             cutoff_mask      = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
 751
 752             /* Update potential sum for this i atom from the interaction with this j atom. */
 753             velec            = _mm256_and_ps(velec,cutoff_mask);
 754             velec            = _mm256_andnot_ps(dummy_mask,velec);
 755             velecsum         = _mm256_add_ps(velecsum,velec);
 756
 757             fscal            = felec;
 758
 759             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 760
 761             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 762
 763             /* Calculate temporary vectorial force */
 764             tx               = _mm256_mul_ps(fscal,dx30);
 765             ty               = _mm256_mul_ps(fscal,dy30);
 766             tz               = _mm256_mul_ps(fscal,dz30);
 767
 768             /* Update vectorial force */
 769             fix3             = _mm256_add_ps(fix3,tx);
 770             fiy3             = _mm256_add_ps(fiy3,ty);
 771             fiz3             = _mm256_add_ps(fiz3,tz);
 772
 773             fjx0             = _mm256_add_ps(fjx0,tx);
 774             fjy0             = _mm256_add_ps(fjy0,ty);
 775             fjz0             = _mm256_add_ps(fjz0,tz);
 776
 777             }
 778
 779             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 780             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 781             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 782             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 783             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 784             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 785             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 786             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 787
 788             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 789
 790             /* Inner loop uses 171 flops */
 791         }
 792
 793         /* End of innermost loop */
 794
 795         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 796                                                  f+i_coord_offset,fshift+i_shift_offset);
 797
 798         ggid                        = gid[iidx];
 799         /* Update potential energies */
 800         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 801         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 802
 803         /* Increment number of inner iterations */
 804         inneriter                  += j_index_end - j_index_start;
 805
 806         /* Outer loop uses 26 flops */
 807     }
 808
 809     /* Increment number of outer iterations */
 810     outeriter        += nri;
 811
 812     /* Update outer/inner flops */
 813
 814     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*171);
 815 }
 816 /*
 817  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_avx_256_single
 818  * Electrostatics interaction: ReactionField
 819  * VdW interaction:            LennardJones
 820  * Geometry:                   Water4-Particle
 821  * Calculate force/pot:        Force
 822  */
 823 void
 824 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_avx_256_single
 825                     (t_nblist                    * gmx_restrict       nlist,
 826                      rvec                        * gmx_restrict          xx,
 827                      rvec                        * gmx_restrict          ff,
 828                      t_forcerec                  * gmx_restrict          fr,
 829                      t_mdatoms                   * gmx_restrict     mdatoms,
 830                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 831                      t_nrnb                      * gmx_restrict        nrnb)
 832 {
 833     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 834      * just 0 for non-waters.
 835      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 836      * jnr indices corresponding to data put in the four positions in the SIMD register.
 837      */
 838     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 839     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 840     int              jnrA,jnrB,jnrC,jnrD;
 841     int              jnrE,jnrF,jnrG,jnrH;
 842     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 843     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 844     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 845     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 846     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 847     real             rcutoff_scalar;
 848     real             *shiftvec,*fshift,*x,*f;
 849     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 850     real             scratch[4*DIM];
 851     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 852     real *           vdwioffsetptr0;
 853     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 854     real *           vdwioffsetptr1;
 855     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 856     real *           vdwioffsetptr2;
 857     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 858     real *           vdwioffsetptr3;
 859     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 860     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 861     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 862     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 863     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 864     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 865     __m256           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 866     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 867     real             *charge;
 868     int              nvdwtype;
 869     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 870     int              *vdwtype;
 871     real             *vdwparam;
 872     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 873     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 874     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 875     real             rswitch_scalar,d_scalar;
 876     __m256           dummy_mask,cutoff_mask;
 877     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 878     __m256           one     = _mm256_set1_ps(1.0);
 879     __m256           two     = _mm256_set1_ps(2.0);
 880     x                = xx[0];
 881     f                = ff[0];
 882
 883     nri              = nlist->nri;
 884     iinr             = nlist->iinr;
 885     jindex           = nlist->jindex;
 886     jjnr             = nlist->jjnr;
 887     shiftidx         = nlist->shift;
 888     gid              = nlist->gid;
 889     shiftvec         = fr->shift_vec[0];
 890     fshift           = fr->fshift[0];
 891     facel            = _mm256_set1_ps(fr->epsfac);
 892     charge           = mdatoms->chargeA;
 893     krf              = _mm256_set1_ps(fr->ic->k_rf);
 894     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 895     crf              = _mm256_set1_ps(fr->ic->c_rf);
 896     nvdwtype         = fr->ntype;
 897     vdwparam         = fr->nbfp;
 898     vdwtype          = mdatoms->typeA;
 899
 900     /* Setup water-specific parameters */
 901     inr              = nlist->iinr[0];
 902     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 903     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 904     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 905     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 906
 907     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 908     rcutoff_scalar   = fr->rcoulomb;
 909     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 910     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 911
 912     rswitch_scalar   = fr->rvdw_switch;
 913     rswitch          = _mm256_set1_ps(rswitch_scalar);
 914     /* Setup switch parameters */
 915     d_scalar         = rcutoff_scalar-rswitch_scalar;
 916     d                = _mm256_set1_ps(d_scalar);
 917     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 918     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 919     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 920     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 921     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 922     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 923
 924     /* Avoid stupid compiler warnings */
 925     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 926     j_coord_offsetA = 0;
 927     j_coord_offsetB = 0;
 928     j_coord_offsetC = 0;
 929     j_coord_offsetD = 0;
 930     j_coord_offsetE = 0;
 931     j_coord_offsetF = 0;
 932     j_coord_offsetG = 0;
 933     j_coord_offsetH = 0;
 934
 935     outeriter        = 0;
 936     inneriter        = 0;
 937
 938     for(iidx=0;iidx<4*DIM;iidx++)
 939     {
 940         scratch[iidx] = 0.0;
 941     }
 942
 943     /* Start outer loop over neighborlists */
 944     for(iidx=0; iidx<nri; iidx++)
 945     {
 946         /* Load shift vector for this list */
 947         i_shift_offset   = DIM*shiftidx[iidx];
 948
 949         /* Load limits for loop over neighbors */
 950         j_index_start    = jindex[iidx];
 951         j_index_end      = jindex[iidx+1];
 952
 953         /* Get outer coordinate index */
 954         inr              = iinr[iidx];
 955         i_coord_offset   = DIM*inr;
 956
 957         /* Load i particle coords and add shift vector */
 958         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 959                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 960
 961         fix0             = _mm256_setzero_ps();
 962         fiy0             = _mm256_setzero_ps();
 963         fiz0             = _mm256_setzero_ps();
 964         fix1             = _mm256_setzero_ps();
 965         fiy1             = _mm256_setzero_ps();
 966         fiz1             = _mm256_setzero_ps();
 967         fix2             = _mm256_setzero_ps();
 968         fiy2             = _mm256_setzero_ps();
 969         fiz2             = _mm256_setzero_ps();
 970         fix3             = _mm256_setzero_ps();
 971         fiy3             = _mm256_setzero_ps();
 972         fiz3             = _mm256_setzero_ps();
 973
 974         /* Start inner kernel loop */
 975         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 976         {
 977
 978             /* Get j neighbor index, and coordinate index */
 979             jnrA             = jjnr[jidx];
 980             jnrB             = jjnr[jidx+1];
 981             jnrC             = jjnr[jidx+2];
 982             jnrD             = jjnr[jidx+3];
 983             jnrE             = jjnr[jidx+4];
 984             jnrF             = jjnr[jidx+5];
 985             jnrG             = jjnr[jidx+6];
 986             jnrH             = jjnr[jidx+7];
 987             j_coord_offsetA  = DIM*jnrA;
 988             j_coord_offsetB  = DIM*jnrB;
 989             j_coord_offsetC  = DIM*jnrC;
 990             j_coord_offsetD  = DIM*jnrD;
 991             j_coord_offsetE  = DIM*jnrE;
 992             j_coord_offsetF  = DIM*jnrF;
 993             j_coord_offsetG  = DIM*jnrG;
 994             j_coord_offsetH  = DIM*jnrH;
 995
 996             /* load j atom coordinates */
 997             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 998                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 999                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1000                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1001                                                  &jx0,&jy0,&jz0);
1002
1003             /* Calculate displacement vector */
1004             dx00             = _mm256_sub_ps(ix0,jx0);
1005             dy00             = _mm256_sub_ps(iy0,jy0);
1006             dz00             = _mm256_sub_ps(iz0,jz0);
1007             dx10             = _mm256_sub_ps(ix1,jx0);
1008             dy10             = _mm256_sub_ps(iy1,jy0);
1009             dz10             = _mm256_sub_ps(iz1,jz0);
1010             dx20             = _mm256_sub_ps(ix2,jx0);
1011             dy20             = _mm256_sub_ps(iy2,jy0);
1012             dz20             = _mm256_sub_ps(iz2,jz0);
1013             dx30             = _mm256_sub_ps(ix3,jx0);
1014             dy30             = _mm256_sub_ps(iy3,jy0);
1015             dz30             = _mm256_sub_ps(iz3,jz0);
1016
1017             /* Calculate squared distance and things based on it */
1018             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1019             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1020             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1021             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1022
1023             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1024             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1025             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1026             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
1027
1028             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1029             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1030             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1031             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
1032
1033             /* Load parameters for j particles */
1034             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1035                                                                  charge+jnrC+0,charge+jnrD+0,
1036                                                                  charge+jnrE+0,charge+jnrF+0,
1037                                                                  charge+jnrG+0,charge+jnrH+0);
1038             vdwjidx0A        = 2*vdwtype[jnrA+0];
1039             vdwjidx0B        = 2*vdwtype[jnrB+0];
1040             vdwjidx0C        = 2*vdwtype[jnrC+0];
1041             vdwjidx0D        = 2*vdwtype[jnrD+0];
1042             vdwjidx0E        = 2*vdwtype[jnrE+0];
1043             vdwjidx0F        = 2*vdwtype[jnrF+0];
1044             vdwjidx0G        = 2*vdwtype[jnrG+0];
1045             vdwjidx0H        = 2*vdwtype[jnrH+0];
1046
1047             fjx0             = _mm256_setzero_ps();
1048             fjy0             = _mm256_setzero_ps();
1049             fjz0             = _mm256_setzero_ps();
1050
1051             /**************************
1052              * CALCULATE INTERACTIONS *
1053              **************************/
1054
1055             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1056             {
1057
1058             r00              = _mm256_mul_ps(rsq00,rinv00);
1059
1060             /* Compute parameters for interactions between i and j atoms */
1061             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1062                                             vdwioffsetptr0+vdwjidx0B,
1063                                             vdwioffsetptr0+vdwjidx0C,
1064                                             vdwioffsetptr0+vdwjidx0D,
1065                                             vdwioffsetptr0+vdwjidx0E,
1066                                             vdwioffsetptr0+vdwjidx0F,
1067                                             vdwioffsetptr0+vdwjidx0G,
1068                                             vdwioffsetptr0+vdwjidx0H,
1069                                             &c6_00,&c12_00);
1070
1071             /* LENNARD-JONES DISPERSION/REPULSION */
1072
1073             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1074             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
1075             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
1076             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
1077             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
1078
1079             d                = _mm256_sub_ps(r00,rswitch);
1080             d                = _mm256_max_ps(d,_mm256_setzero_ps());
1081             d2               = _mm256_mul_ps(d,d);
1082             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)))))));
1083
1084             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1085
1086             /* Evaluate switch function */
1087             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1088             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
1089             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1090
1091             fscal            = fvdw;
1092
1093             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1094
1095             /* Calculate temporary vectorial force */
1096             tx               = _mm256_mul_ps(fscal,dx00);
1097             ty               = _mm256_mul_ps(fscal,dy00);
1098             tz               = _mm256_mul_ps(fscal,dz00);
1099
1100             /* Update vectorial force */
1101             fix0             = _mm256_add_ps(fix0,tx);
1102             fiy0             = _mm256_add_ps(fiy0,ty);
1103             fiz0             = _mm256_add_ps(fiz0,tz);
1104
1105             fjx0             = _mm256_add_ps(fjx0,tx);
1106             fjy0             = _mm256_add_ps(fjy0,ty);
1107             fjz0             = _mm256_add_ps(fjz0,tz);
1108
1109             }
1110
1111             /**************************
1112              * CALCULATE INTERACTIONS *
1113              **************************/
1114
1115             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1116             {
1117
1118             /* Compute parameters for interactions between i and j atoms */
1119             qq10             = _mm256_mul_ps(iq1,jq0);
1120
1121             /* REACTION-FIELD ELECTROSTATICS */
1122             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1123
1124             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1125
1126             fscal            = felec;
1127
1128             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1129
1130             /* Calculate temporary vectorial force */
1131             tx               = _mm256_mul_ps(fscal,dx10);
1132             ty               = _mm256_mul_ps(fscal,dy10);
1133             tz               = _mm256_mul_ps(fscal,dz10);
1134
1135             /* Update vectorial force */
1136             fix1             = _mm256_add_ps(fix1,tx);
1137             fiy1             = _mm256_add_ps(fiy1,ty);
1138             fiz1             = _mm256_add_ps(fiz1,tz);
1139
1140             fjx0             = _mm256_add_ps(fjx0,tx);
1141             fjy0             = _mm256_add_ps(fjy0,ty);
1142             fjz0             = _mm256_add_ps(fjz0,tz);
1143
1144             }
1145
1146             /**************************
1147              * CALCULATE INTERACTIONS *
1148              **************************/
1149
1150             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1151             {
1152
1153             /* Compute parameters for interactions between i and j atoms */
1154             qq20             = _mm256_mul_ps(iq2,jq0);
1155
1156             /* REACTION-FIELD ELECTROSTATICS */
1157             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1158
1159             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1160
1161             fscal            = felec;
1162
1163             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1164
1165             /* Calculate temporary vectorial force */
1166             tx               = _mm256_mul_ps(fscal,dx20);
1167             ty               = _mm256_mul_ps(fscal,dy20);
1168             tz               = _mm256_mul_ps(fscal,dz20);
1169
1170             /* Update vectorial force */
1171             fix2             = _mm256_add_ps(fix2,tx);
1172             fiy2             = _mm256_add_ps(fiy2,ty);
1173             fiz2             = _mm256_add_ps(fiz2,tz);
1174
1175             fjx0             = _mm256_add_ps(fjx0,tx);
1176             fjy0             = _mm256_add_ps(fjy0,ty);
1177             fjz0             = _mm256_add_ps(fjz0,tz);
1178
1179             }
1180
1181             /**************************
1182              * CALCULATE INTERACTIONS *
1183              **************************/
1184
1185             if (gmx_mm256_any_lt(rsq30,rcutoff2))
1186             {
1187
1188             /* Compute parameters for interactions between i and j atoms */
1189             qq30             = _mm256_mul_ps(iq3,jq0);
1190
1191             /* REACTION-FIELD ELECTROSTATICS */
1192             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1193
1194             cutoff_mask      = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1195
1196             fscal            = felec;
1197
1198             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1199
1200             /* Calculate temporary vectorial force */
1201             tx               = _mm256_mul_ps(fscal,dx30);
1202             ty               = _mm256_mul_ps(fscal,dy30);
1203             tz               = _mm256_mul_ps(fscal,dz30);
1204
1205             /* Update vectorial force */
1206             fix3             = _mm256_add_ps(fix3,tx);
1207             fiy3             = _mm256_add_ps(fiy3,ty);
1208             fiz3             = _mm256_add_ps(fiz3,tz);
1209
1210             fjx0             = _mm256_add_ps(fjx0,tx);
1211             fjy0             = _mm256_add_ps(fjy0,ty);
1212             fjz0             = _mm256_add_ps(fjz0,tz);
1213
1214             }
1215
1216             fjptrA             = f+j_coord_offsetA;
1217             fjptrB             = f+j_coord_offsetB;
1218             fjptrC             = f+j_coord_offsetC;
1219             fjptrD             = f+j_coord_offsetD;
1220             fjptrE             = f+j_coord_offsetE;
1221             fjptrF             = f+j_coord_offsetF;
1222             fjptrG             = f+j_coord_offsetG;
1223             fjptrH             = f+j_coord_offsetH;
1224
1225             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1226
1227             /* Inner loop uses 149 flops */
1228         }
1229
1230         if(jidx<j_index_end)
1231         {
1232
1233             /* Get j neighbor index, and coordinate index */
1234             jnrlistA         = jjnr[jidx];
1235             jnrlistB         = jjnr[jidx+1];
1236             jnrlistC         = jjnr[jidx+2];
1237             jnrlistD         = jjnr[jidx+3];
1238             jnrlistE         = jjnr[jidx+4];
1239             jnrlistF         = jjnr[jidx+5];
1240             jnrlistG         = jjnr[jidx+6];
1241             jnrlistH         = jjnr[jidx+7];
1242             /* Sign of each element will be negative for non-real atoms.
1243              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1244              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1245              */
1246             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1247                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1248
1249             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1250             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1251             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1252             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1253             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1254             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1255             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1256             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1257             j_coord_offsetA  = DIM*jnrA;
1258             j_coord_offsetB  = DIM*jnrB;
1259             j_coord_offsetC  = DIM*jnrC;
1260             j_coord_offsetD  = DIM*jnrD;
1261             j_coord_offsetE  = DIM*jnrE;
1262             j_coord_offsetF  = DIM*jnrF;
1263             j_coord_offsetG  = DIM*jnrG;
1264             j_coord_offsetH  = DIM*jnrH;
1265
1266             /* load j atom coordinates */
1267             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1268                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1269                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1270                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1271                                                  &jx0,&jy0,&jz0);
1272
1273             /* Calculate displacement vector */
1274             dx00             = _mm256_sub_ps(ix0,jx0);
1275             dy00             = _mm256_sub_ps(iy0,jy0);
1276             dz00             = _mm256_sub_ps(iz0,jz0);
1277             dx10             = _mm256_sub_ps(ix1,jx0);
1278             dy10             = _mm256_sub_ps(iy1,jy0);
1279             dz10             = _mm256_sub_ps(iz1,jz0);
1280             dx20             = _mm256_sub_ps(ix2,jx0);
1281             dy20             = _mm256_sub_ps(iy2,jy0);
1282             dz20             = _mm256_sub_ps(iz2,jz0);
1283             dx30             = _mm256_sub_ps(ix3,jx0);
1284             dy30             = _mm256_sub_ps(iy3,jy0);
1285             dz30             = _mm256_sub_ps(iz3,jz0);
1286
1287             /* Calculate squared distance and things based on it */
1288             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1289             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1290             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1291             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1292
1293             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1294             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1295             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1296             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
1297
1298             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1299             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1300             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1301             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
1302
1303             /* Load parameters for j particles */
1304             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1305                                                                  charge+jnrC+0,charge+jnrD+0,
1306                                                                  charge+jnrE+0,charge+jnrF+0,
1307                                                                  charge+jnrG+0,charge+jnrH+0);
1308             vdwjidx0A        = 2*vdwtype[jnrA+0];
1309             vdwjidx0B        = 2*vdwtype[jnrB+0];
1310             vdwjidx0C        = 2*vdwtype[jnrC+0];
1311             vdwjidx0D        = 2*vdwtype[jnrD+0];
1312             vdwjidx0E        = 2*vdwtype[jnrE+0];
1313             vdwjidx0F        = 2*vdwtype[jnrF+0];
1314             vdwjidx0G        = 2*vdwtype[jnrG+0];
1315             vdwjidx0H        = 2*vdwtype[jnrH+0];
1316
1317             fjx0             = _mm256_setzero_ps();
1318             fjy0             = _mm256_setzero_ps();
1319             fjz0             = _mm256_setzero_ps();
1320
1321             /**************************
1322              * CALCULATE INTERACTIONS *
1323              **************************/
1324
1325             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1326             {
1327
1328             r00              = _mm256_mul_ps(rsq00,rinv00);
1329             r00              = _mm256_andnot_ps(dummy_mask,r00);
1330
1331             /* Compute parameters for interactions between i and j atoms */
1332             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1333                                             vdwioffsetptr0+vdwjidx0B,
1334                                             vdwioffsetptr0+vdwjidx0C,
1335                                             vdwioffsetptr0+vdwjidx0D,
1336                                             vdwioffsetptr0+vdwjidx0E,
1337                                             vdwioffsetptr0+vdwjidx0F,
1338                                             vdwioffsetptr0+vdwjidx0G,
1339                                             vdwioffsetptr0+vdwjidx0H,
1340                                             &c6_00,&c12_00);
1341
1342             /* LENNARD-JONES DISPERSION/REPULSION */
1343
1344             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1345             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
1346             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
1347             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
1348             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
1349
1350             d                = _mm256_sub_ps(r00,rswitch);
1351             d                = _mm256_max_ps(d,_mm256_setzero_ps());
1352             d2               = _mm256_mul_ps(d,d);
1353             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)))))));
1354
1355             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1356
1357             /* Evaluate switch function */
1358             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1359             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
1360             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1361
1362             fscal            = fvdw;
1363
1364             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1365
1366             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1367
1368             /* Calculate temporary vectorial force */
1369             tx               = _mm256_mul_ps(fscal,dx00);
1370             ty               = _mm256_mul_ps(fscal,dy00);
1371             tz               = _mm256_mul_ps(fscal,dz00);
1372
1373             /* Update vectorial force */
1374             fix0             = _mm256_add_ps(fix0,tx);
1375             fiy0             = _mm256_add_ps(fiy0,ty);
1376             fiz0             = _mm256_add_ps(fiz0,tz);
1377
1378             fjx0             = _mm256_add_ps(fjx0,tx);
1379             fjy0             = _mm256_add_ps(fjy0,ty);
1380             fjz0             = _mm256_add_ps(fjz0,tz);
1381
1382             }
1383
1384             /**************************
1385              * CALCULATE INTERACTIONS *
1386              **************************/
1387
1388             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1389             {
1390
1391             /* Compute parameters for interactions between i and j atoms */
1392             qq10             = _mm256_mul_ps(iq1,jq0);
1393
1394             /* REACTION-FIELD ELECTROSTATICS */
1395             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1396
1397             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1398
1399             fscal            = felec;
1400
1401             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1402
1403             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1404
1405             /* Calculate temporary vectorial force */
1406             tx               = _mm256_mul_ps(fscal,dx10);
1407             ty               = _mm256_mul_ps(fscal,dy10);
1408             tz               = _mm256_mul_ps(fscal,dz10);
1409
1410             /* Update vectorial force */
1411             fix1             = _mm256_add_ps(fix1,tx);
1412             fiy1             = _mm256_add_ps(fiy1,ty);
1413             fiz1             = _mm256_add_ps(fiz1,tz);
1414
1415             fjx0             = _mm256_add_ps(fjx0,tx);
1416             fjy0             = _mm256_add_ps(fjy0,ty);
1417             fjz0             = _mm256_add_ps(fjz0,tz);
1418
1419             }
1420
1421             /**************************
1422              * CALCULATE INTERACTIONS *
1423              **************************/
1424
1425             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1426             {
1427
1428             /* Compute parameters for interactions between i and j atoms */
1429             qq20             = _mm256_mul_ps(iq2,jq0);
1430
1431             /* REACTION-FIELD ELECTROSTATICS */
1432             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1433
1434             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1435
1436             fscal            = felec;
1437
1438             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1439
1440             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1441
1442             /* Calculate temporary vectorial force */
1443             tx               = _mm256_mul_ps(fscal,dx20);
1444             ty               = _mm256_mul_ps(fscal,dy20);
1445             tz               = _mm256_mul_ps(fscal,dz20);
1446
1447             /* Update vectorial force */
1448             fix2             = _mm256_add_ps(fix2,tx);
1449             fiy2             = _mm256_add_ps(fiy2,ty);
1450             fiz2             = _mm256_add_ps(fiz2,tz);
1451
1452             fjx0             = _mm256_add_ps(fjx0,tx);
1453             fjy0             = _mm256_add_ps(fjy0,ty);
1454             fjz0             = _mm256_add_ps(fjz0,tz);
1455
1456             }
1457
1458             /**************************
1459              * CALCULATE INTERACTIONS *
1460              **************************/
1461
1462             if (gmx_mm256_any_lt(rsq30,rcutoff2))
1463             {
1464
1465             /* Compute parameters for interactions between i and j atoms */
1466             qq30             = _mm256_mul_ps(iq3,jq0);
1467
1468             /* REACTION-FIELD ELECTROSTATICS */
1469             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1470
1471             cutoff_mask      = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1472
1473             fscal            = felec;
1474
1475             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1476
1477             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1478
1479             /* Calculate temporary vectorial force */
1480             tx               = _mm256_mul_ps(fscal,dx30);
1481             ty               = _mm256_mul_ps(fscal,dy30);
1482             tz               = _mm256_mul_ps(fscal,dz30);
1483
1484             /* Update vectorial force */
1485             fix3             = _mm256_add_ps(fix3,tx);
1486             fiy3             = _mm256_add_ps(fiy3,ty);
1487             fiz3             = _mm256_add_ps(fiz3,tz);
1488
1489             fjx0             = _mm256_add_ps(fjx0,tx);
1490             fjy0             = _mm256_add_ps(fjy0,ty);
1491             fjz0             = _mm256_add_ps(fjz0,tz);
1492
1493             }
1494
1495             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1496             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1497             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1498             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1499             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1500             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1501             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1502             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1503
1504             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1505
1506             /* Inner loop uses 150 flops */
1507         }
1508
1509         /* End of innermost loop */
1510
1511         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1512                                                  f+i_coord_offset,fshift+i_shift_offset);
1513
1514         /* Increment number of inner iterations */
1515         inneriter                  += j_index_end - j_index_start;
1516
1517         /* Outer loop uses 24 flops */
1518     }
1519
1520     /* Increment number of outer iterations */
1521     outeriter        += nri;
1522
1523     /* Update outer/inner flops */
1524
1525     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);
1526 }