src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRF_VdwLJ_GeomW4P1_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_256_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwLJ_GeomW4P1_VF_avx_256_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrE,jnrF,jnrG,jnrH;
  76     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  77     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  84     real             scratch[4*DIM];
  85     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     real *           vdwioffsetptr1;
  89     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  90     real *           vdwioffsetptr2;
  91     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  92     real *           vdwioffsetptr3;
  93     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  94     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  95     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  96     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  97     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  99     __m256           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 100     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 101     real             *charge;
 102     int              nvdwtype;
 103     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 104     int              *vdwtype;
 105     real             *vdwparam;
 106     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 107     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 108     __m256           dummy_mask,cutoff_mask;
 109     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 110     __m256           one     = _mm256_set1_ps(1.0);
 111     __m256           two     = _mm256_set1_ps(2.0);
 112     x                = xx[0];
 113     f                = ff[0];
 114
 115     nri              = nlist->nri;
 116     iinr             = nlist->iinr;
 117     jindex           = nlist->jindex;
 118     jjnr             = nlist->jjnr;
 119     shiftidx         = nlist->shift;
 120     gid              = nlist->gid;
 121     shiftvec         = fr->shift_vec[0];
 122     fshift           = fr->fshift[0];
 123     facel            = _mm256_set1_ps(fr->epsfac);
 124     charge           = mdatoms->chargeA;
 125     krf              = _mm256_set1_ps(fr->ic->k_rf);
 126     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 127     crf              = _mm256_set1_ps(fr->ic->c_rf);
 128     nvdwtype         = fr->ntype;
 129     vdwparam         = fr->nbfp;
 130     vdwtype          = mdatoms->typeA;
 131
 132     /* Setup water-specific parameters */
 133     inr              = nlist->iinr[0];
 134     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 135     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 136     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 137     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 138
 139     /* Avoid stupid compiler warnings */
 140     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 141     j_coord_offsetA = 0;
 142     j_coord_offsetB = 0;
 143     j_coord_offsetC = 0;
 144     j_coord_offsetD = 0;
 145     j_coord_offsetE = 0;
 146     j_coord_offsetF = 0;
 147     j_coord_offsetG = 0;
 148     j_coord_offsetH = 0;
 149
 150     outeriter        = 0;
 151     inneriter        = 0;
 152
 153     for(iidx=0;iidx<4*DIM;iidx++)
 154     {
 155         scratch[iidx] = 0.0;
 156     }
 157
 158     /* Start outer loop over neighborlists */
 159     for(iidx=0; iidx<nri; iidx++)
 160     {
 161         /* Load shift vector for this list */
 162         i_shift_offset   = DIM*shiftidx[iidx];
 163
 164         /* Load limits for loop over neighbors */
 165         j_index_start    = jindex[iidx];
 166         j_index_end      = jindex[iidx+1];
 167
 168         /* Get outer coordinate index */
 169         inr              = iinr[iidx];
 170         i_coord_offset   = DIM*inr;
 171
 172         /* Load i particle coords and add shift vector */
 173         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 174                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 175
 176         fix0             = _mm256_setzero_ps();
 177         fiy0             = _mm256_setzero_ps();
 178         fiz0             = _mm256_setzero_ps();
 179         fix1             = _mm256_setzero_ps();
 180         fiy1             = _mm256_setzero_ps();
 181         fiz1             = _mm256_setzero_ps();
 182         fix2             = _mm256_setzero_ps();
 183         fiy2             = _mm256_setzero_ps();
 184         fiz2             = _mm256_setzero_ps();
 185         fix3             = _mm256_setzero_ps();
 186         fiy3             = _mm256_setzero_ps();
 187         fiz3             = _mm256_setzero_ps();
 188
 189         /* Reset potential sums */
 190         velecsum         = _mm256_setzero_ps();
 191         vvdwsum          = _mm256_setzero_ps();
 192
 193         /* Start inner kernel loop */
 194         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 195         {
 196
 197             /* Get j neighbor index, and coordinate index */
 198             jnrA             = jjnr[jidx];
 199             jnrB             = jjnr[jidx+1];
 200             jnrC             = jjnr[jidx+2];
 201             jnrD             = jjnr[jidx+3];
 202             jnrE             = jjnr[jidx+4];
 203             jnrF             = jjnr[jidx+5];
 204             jnrG             = jjnr[jidx+6];
 205             jnrH             = jjnr[jidx+7];
 206             j_coord_offsetA  = DIM*jnrA;
 207             j_coord_offsetB  = DIM*jnrB;
 208             j_coord_offsetC  = DIM*jnrC;
 209             j_coord_offsetD  = DIM*jnrD;
 210             j_coord_offsetE  = DIM*jnrE;
 211             j_coord_offsetF  = DIM*jnrF;
 212             j_coord_offsetG  = DIM*jnrG;
 213             j_coord_offsetH  = DIM*jnrH;
 214
 215             /* load j atom coordinates */
 216             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 217                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 218                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 219                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 220                                                  &jx0,&jy0,&jz0);
 221
 222             /* Calculate displacement vector */
 223             dx00             = _mm256_sub_ps(ix0,jx0);
 224             dy00             = _mm256_sub_ps(iy0,jy0);
 225             dz00             = _mm256_sub_ps(iz0,jz0);
 226             dx10             = _mm256_sub_ps(ix1,jx0);
 227             dy10             = _mm256_sub_ps(iy1,jy0);
 228             dz10             = _mm256_sub_ps(iz1,jz0);
 229             dx20             = _mm256_sub_ps(ix2,jx0);
 230             dy20             = _mm256_sub_ps(iy2,jy0);
 231             dz20             = _mm256_sub_ps(iz2,jz0);
 232             dx30             = _mm256_sub_ps(ix3,jx0);
 233             dy30             = _mm256_sub_ps(iy3,jy0);
 234             dz30             = _mm256_sub_ps(iz3,jz0);
 235
 236             /* Calculate squared distance and things based on it */
 237             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 238             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 239             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 240             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
 241
 242             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 243             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 244             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
 245
 246             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 247             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 248             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 249             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
 250
 251             /* Load parameters for j particles */
 252             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 253                                                                  charge+jnrC+0,charge+jnrD+0,
 254                                                                  charge+jnrE+0,charge+jnrF+0,
 255                                                                  charge+jnrG+0,charge+jnrH+0);
 256             vdwjidx0A        = 2*vdwtype[jnrA+0];
 257             vdwjidx0B        = 2*vdwtype[jnrB+0];
 258             vdwjidx0C        = 2*vdwtype[jnrC+0];
 259             vdwjidx0D        = 2*vdwtype[jnrD+0];
 260             vdwjidx0E        = 2*vdwtype[jnrE+0];
 261             vdwjidx0F        = 2*vdwtype[jnrF+0];
 262             vdwjidx0G        = 2*vdwtype[jnrG+0];
 263             vdwjidx0H        = 2*vdwtype[jnrH+0];
 264
 265             fjx0             = _mm256_setzero_ps();
 266             fjy0             = _mm256_setzero_ps();
 267             fjz0             = _mm256_setzero_ps();
 268
 269             /**************************
 270              * CALCULATE INTERACTIONS *
 271              **************************/
 272
 273             /* Compute parameters for interactions between i and j atoms */
 274             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 275                                             vdwioffsetptr0+vdwjidx0B,
 276                                             vdwioffsetptr0+vdwjidx0C,
 277                                             vdwioffsetptr0+vdwjidx0D,
 278                                             vdwioffsetptr0+vdwjidx0E,
 279                                             vdwioffsetptr0+vdwjidx0F,
 280                                             vdwioffsetptr0+vdwjidx0G,
 281                                             vdwioffsetptr0+vdwjidx0H,
 282                                             &c6_00,&c12_00);
 283
 284             /* LENNARD-JONES DISPERSION/REPULSION */
 285
 286             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 287             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 288             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 289             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 290             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 291
 292             /* Update potential sum for this i atom from the interaction with this j atom. */
 293             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 294
 295             fscal            = fvdw;
 296
 297             /* Calculate temporary vectorial force */
 298             tx               = _mm256_mul_ps(fscal,dx00);
 299             ty               = _mm256_mul_ps(fscal,dy00);
 300             tz               = _mm256_mul_ps(fscal,dz00);
 301
 302             /* Update vectorial force */
 303             fix0             = _mm256_add_ps(fix0,tx);
 304             fiy0             = _mm256_add_ps(fiy0,ty);
 305             fiz0             = _mm256_add_ps(fiz0,tz);
 306
 307             fjx0             = _mm256_add_ps(fjx0,tx);
 308             fjy0             = _mm256_add_ps(fjy0,ty);
 309             fjz0             = _mm256_add_ps(fjz0,tz);
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             /* Compute parameters for interactions between i and j atoms */
 316             qq10             = _mm256_mul_ps(iq1,jq0);
 317
 318             /* REACTION-FIELD ELECTROSTATICS */
 319             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 320             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 321
 322             /* Update potential sum for this i atom from the interaction with this j atom. */
 323             velecsum         = _mm256_add_ps(velecsum,velec);
 324
 325             fscal            = felec;
 326
 327             /* Calculate temporary vectorial force */
 328             tx               = _mm256_mul_ps(fscal,dx10);
 329             ty               = _mm256_mul_ps(fscal,dy10);
 330             tz               = _mm256_mul_ps(fscal,dz10);
 331
 332             /* Update vectorial force */
 333             fix1             = _mm256_add_ps(fix1,tx);
 334             fiy1             = _mm256_add_ps(fiy1,ty);
 335             fiz1             = _mm256_add_ps(fiz1,tz);
 336
 337             fjx0             = _mm256_add_ps(fjx0,tx);
 338             fjy0             = _mm256_add_ps(fjy0,ty);
 339             fjz0             = _mm256_add_ps(fjz0,tz);
 340
 341             /**************************
 342              * CALCULATE INTERACTIONS *
 343              **************************/
 344
 345             /* Compute parameters for interactions between i and j atoms */
 346             qq20             = _mm256_mul_ps(iq2,jq0);
 347
 348             /* REACTION-FIELD ELECTROSTATICS */
 349             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 350             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 351
 352             /* Update potential sum for this i atom from the interaction with this j atom. */
 353             velecsum         = _mm256_add_ps(velecsum,velec);
 354
 355             fscal            = felec;
 356
 357             /* Calculate temporary vectorial force */
 358             tx               = _mm256_mul_ps(fscal,dx20);
 359             ty               = _mm256_mul_ps(fscal,dy20);
 360             tz               = _mm256_mul_ps(fscal,dz20);
 361
 362             /* Update vectorial force */
 363             fix2             = _mm256_add_ps(fix2,tx);
 364             fiy2             = _mm256_add_ps(fiy2,ty);
 365             fiz2             = _mm256_add_ps(fiz2,tz);
 366
 367             fjx0             = _mm256_add_ps(fjx0,tx);
 368             fjy0             = _mm256_add_ps(fjy0,ty);
 369             fjz0             = _mm256_add_ps(fjz0,tz);
 370
 371             /**************************
 372              * CALCULATE INTERACTIONS *
 373              **************************/
 374
 375             /* Compute parameters for interactions between i and j atoms */
 376             qq30             = _mm256_mul_ps(iq3,jq0);
 377
 378             /* REACTION-FIELD ELECTROSTATICS */
 379             velec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
 380             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
 381
 382             /* Update potential sum for this i atom from the interaction with this j atom. */
 383             velecsum         = _mm256_add_ps(velecsum,velec);
 384
 385             fscal            = felec;
 386
 387             /* Calculate temporary vectorial force */
 388             tx               = _mm256_mul_ps(fscal,dx30);
 389             ty               = _mm256_mul_ps(fscal,dy30);
 390             tz               = _mm256_mul_ps(fscal,dz30);
 391
 392             /* Update vectorial force */
 393             fix3             = _mm256_add_ps(fix3,tx);
 394             fiy3             = _mm256_add_ps(fiy3,ty);
 395             fiz3             = _mm256_add_ps(fiz3,tz);
 396
 397             fjx0             = _mm256_add_ps(fjx0,tx);
 398             fjy0             = _mm256_add_ps(fjy0,ty);
 399             fjz0             = _mm256_add_ps(fjz0,tz);
 400
 401             fjptrA             = f+j_coord_offsetA;
 402             fjptrB             = f+j_coord_offsetB;
 403             fjptrC             = f+j_coord_offsetC;
 404             fjptrD             = f+j_coord_offsetD;
 405             fjptrE             = f+j_coord_offsetE;
 406             fjptrF             = f+j_coord_offsetF;
 407             fjptrG             = f+j_coord_offsetG;
 408             fjptrH             = f+j_coord_offsetH;
 409
 410             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 411
 412             /* Inner loop uses 131 flops */
 413         }
 414
 415         if(jidx<j_index_end)
 416         {
 417
 418             /* Get j neighbor index, and coordinate index */
 419             jnrlistA         = jjnr[jidx];
 420             jnrlistB         = jjnr[jidx+1];
 421             jnrlistC         = jjnr[jidx+2];
 422             jnrlistD         = jjnr[jidx+3];
 423             jnrlistE         = jjnr[jidx+4];
 424             jnrlistF         = jjnr[jidx+5];
 425             jnrlistG         = jjnr[jidx+6];
 426             jnrlistH         = jjnr[jidx+7];
 427             /* Sign of each element will be negative for non-real atoms.
 428              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 429              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 430              */
 431             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 432                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 433
 434             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 435             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 436             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 437             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 438             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 439             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 440             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 441             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 442             j_coord_offsetA  = DIM*jnrA;
 443             j_coord_offsetB  = DIM*jnrB;
 444             j_coord_offsetC  = DIM*jnrC;
 445             j_coord_offsetD  = DIM*jnrD;
 446             j_coord_offsetE  = DIM*jnrE;
 447             j_coord_offsetF  = DIM*jnrF;
 448             j_coord_offsetG  = DIM*jnrG;
 449             j_coord_offsetH  = DIM*jnrH;
 450
 451             /* load j atom coordinates */
 452             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 453                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 454                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 455                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 456                                                  &jx0,&jy0,&jz0);
 457
 458             /* Calculate displacement vector */
 459             dx00             = _mm256_sub_ps(ix0,jx0);
 460             dy00             = _mm256_sub_ps(iy0,jy0);
 461             dz00             = _mm256_sub_ps(iz0,jz0);
 462             dx10             = _mm256_sub_ps(ix1,jx0);
 463             dy10             = _mm256_sub_ps(iy1,jy0);
 464             dz10             = _mm256_sub_ps(iz1,jz0);
 465             dx20             = _mm256_sub_ps(ix2,jx0);
 466             dy20             = _mm256_sub_ps(iy2,jy0);
 467             dz20             = _mm256_sub_ps(iz2,jz0);
 468             dx30             = _mm256_sub_ps(ix3,jx0);
 469             dy30             = _mm256_sub_ps(iy3,jy0);
 470             dz30             = _mm256_sub_ps(iz3,jz0);
 471
 472             /* Calculate squared distance and things based on it */
 473             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 474             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 475             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 476             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
 477
 478             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 479             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 480             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
 481
 482             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 483             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 484             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 485             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
 486
 487             /* Load parameters for j particles */
 488             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 489                                                                  charge+jnrC+0,charge+jnrD+0,
 490                                                                  charge+jnrE+0,charge+jnrF+0,
 491                                                                  charge+jnrG+0,charge+jnrH+0);
 492             vdwjidx0A        = 2*vdwtype[jnrA+0];
 493             vdwjidx0B        = 2*vdwtype[jnrB+0];
 494             vdwjidx0C        = 2*vdwtype[jnrC+0];
 495             vdwjidx0D        = 2*vdwtype[jnrD+0];
 496             vdwjidx0E        = 2*vdwtype[jnrE+0];
 497             vdwjidx0F        = 2*vdwtype[jnrF+0];
 498             vdwjidx0G        = 2*vdwtype[jnrG+0];
 499             vdwjidx0H        = 2*vdwtype[jnrH+0];
 500
 501             fjx0             = _mm256_setzero_ps();
 502             fjy0             = _mm256_setzero_ps();
 503             fjz0             = _mm256_setzero_ps();
 504
 505             /**************************
 506              * CALCULATE INTERACTIONS *
 507              **************************/
 508
 509             /* Compute parameters for interactions between i and j atoms */
 510             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 511                                             vdwioffsetptr0+vdwjidx0B,
 512                                             vdwioffsetptr0+vdwjidx0C,
 513                                             vdwioffsetptr0+vdwjidx0D,
 514                                             vdwioffsetptr0+vdwjidx0E,
 515                                             vdwioffsetptr0+vdwjidx0F,
 516                                             vdwioffsetptr0+vdwjidx0G,
 517                                             vdwioffsetptr0+vdwjidx0H,
 518                                             &c6_00,&c12_00);
 519
 520             /* LENNARD-JONES DISPERSION/REPULSION */
 521
 522             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 523             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 524             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 525             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 526             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 527
 528             /* Update potential sum for this i atom from the interaction with this j atom. */
 529             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 530             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 531
 532             fscal            = fvdw;
 533
 534             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 535
 536             /* Calculate temporary vectorial force */
 537             tx               = _mm256_mul_ps(fscal,dx00);
 538             ty               = _mm256_mul_ps(fscal,dy00);
 539             tz               = _mm256_mul_ps(fscal,dz00);
 540
 541             /* Update vectorial force */
 542             fix0             = _mm256_add_ps(fix0,tx);
 543             fiy0             = _mm256_add_ps(fiy0,ty);
 544             fiz0             = _mm256_add_ps(fiz0,tz);
 545
 546             fjx0             = _mm256_add_ps(fjx0,tx);
 547             fjy0             = _mm256_add_ps(fjy0,ty);
 548             fjz0             = _mm256_add_ps(fjz0,tz);
 549
 550             /**************************
 551              * CALCULATE INTERACTIONS *
 552              **************************/
 553
 554             /* Compute parameters for interactions between i and j atoms */
 555             qq10             = _mm256_mul_ps(iq1,jq0);
 556
 557             /* REACTION-FIELD ELECTROSTATICS */
 558             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 559             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 560
 561             /* Update potential sum for this i atom from the interaction with this j atom. */
 562             velec            = _mm256_andnot_ps(dummy_mask,velec);
 563             velecsum         = _mm256_add_ps(velecsum,velec);
 564
 565             fscal            = felec;
 566
 567             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 568
 569             /* Calculate temporary vectorial force */
 570             tx               = _mm256_mul_ps(fscal,dx10);
 571             ty               = _mm256_mul_ps(fscal,dy10);
 572             tz               = _mm256_mul_ps(fscal,dz10);
 573
 574             /* Update vectorial force */
 575             fix1             = _mm256_add_ps(fix1,tx);
 576             fiy1             = _mm256_add_ps(fiy1,ty);
 577             fiz1             = _mm256_add_ps(fiz1,tz);
 578
 579             fjx0             = _mm256_add_ps(fjx0,tx);
 580             fjy0             = _mm256_add_ps(fjy0,ty);
 581             fjz0             = _mm256_add_ps(fjz0,tz);
 582
 583             /**************************
 584              * CALCULATE INTERACTIONS *
 585              **************************/
 586
 587             /* Compute parameters for interactions between i and j atoms */
 588             qq20             = _mm256_mul_ps(iq2,jq0);
 589
 590             /* REACTION-FIELD ELECTROSTATICS */
 591             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 592             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 593
 594             /* Update potential sum for this i atom from the interaction with this j atom. */
 595             velec            = _mm256_andnot_ps(dummy_mask,velec);
 596             velecsum         = _mm256_add_ps(velecsum,velec);
 597
 598             fscal            = felec;
 599
 600             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 601
 602             /* Calculate temporary vectorial force */
 603             tx               = _mm256_mul_ps(fscal,dx20);
 604             ty               = _mm256_mul_ps(fscal,dy20);
 605             tz               = _mm256_mul_ps(fscal,dz20);
 606
 607             /* Update vectorial force */
 608             fix2             = _mm256_add_ps(fix2,tx);
 609             fiy2             = _mm256_add_ps(fiy2,ty);
 610             fiz2             = _mm256_add_ps(fiz2,tz);
 611
 612             fjx0             = _mm256_add_ps(fjx0,tx);
 613             fjy0             = _mm256_add_ps(fjy0,ty);
 614             fjz0             = _mm256_add_ps(fjz0,tz);
 615
 616             /**************************
 617              * CALCULATE INTERACTIONS *
 618              **************************/
 619
 620             /* Compute parameters for interactions between i and j atoms */
 621             qq30             = _mm256_mul_ps(iq3,jq0);
 622
 623             /* REACTION-FIELD ELECTROSTATICS */
 624             velec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
 625             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
 626
 627             /* Update potential sum for this i atom from the interaction with this j atom. */
 628             velec            = _mm256_andnot_ps(dummy_mask,velec);
 629             velecsum         = _mm256_add_ps(velecsum,velec);
 630
 631             fscal            = felec;
 632
 633             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 634
 635             /* Calculate temporary vectorial force */
 636             tx               = _mm256_mul_ps(fscal,dx30);
 637             ty               = _mm256_mul_ps(fscal,dy30);
 638             tz               = _mm256_mul_ps(fscal,dz30);
 639
 640             /* Update vectorial force */
 641             fix3             = _mm256_add_ps(fix3,tx);
 642             fiy3             = _mm256_add_ps(fiy3,ty);
 643             fiz3             = _mm256_add_ps(fiz3,tz);
 644
 645             fjx0             = _mm256_add_ps(fjx0,tx);
 646             fjy0             = _mm256_add_ps(fjy0,ty);
 647             fjz0             = _mm256_add_ps(fjz0,tz);
 648
 649             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 650             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 651             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 652             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 653             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 654             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 655             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 656             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 657
 658             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 659
 660             /* Inner loop uses 131 flops */
 661         }
 662
 663         /* End of innermost loop */
 664
 665         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 666                                                  f+i_coord_offset,fshift+i_shift_offset);
 667
 668         ggid                        = gid[iidx];
 669         /* Update potential energies */
 670         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 671         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 672
 673         /* Increment number of inner iterations */
 674         inneriter                  += j_index_end - j_index_start;
 675
 676         /* Outer loop uses 26 flops */
 677     }
 678
 679     /* Increment number of outer iterations */
 680     outeriter        += nri;
 681
 682     /* Update outer/inner flops */
 683
 684     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*131);
 685 }
 686 /*
 687  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_256_single
 688  * Electrostatics interaction: ReactionField
 689  * VdW interaction:            LennardJones
 690  * Geometry:                   Water4-Particle
 691  * Calculate force/pot:        Force
 692  */
 693 void
 694 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_avx_256_single
 695                     (t_nblist                    * gmx_restrict       nlist,
 696                      rvec                        * gmx_restrict          xx,
 697                      rvec                        * gmx_restrict          ff,
 698                      t_forcerec                  * gmx_restrict          fr,
 699                      t_mdatoms                   * gmx_restrict     mdatoms,
 700                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 701                      t_nrnb                      * gmx_restrict        nrnb)
 702 {
 703     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 704      * just 0 for non-waters.
 705      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 706      * jnr indices corresponding to data put in the four positions in the SIMD register.
 707      */
 708     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 709     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 710     int              jnrA,jnrB,jnrC,jnrD;
 711     int              jnrE,jnrF,jnrG,jnrH;
 712     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 713     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 714     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 715     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 716     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 717     real             rcutoff_scalar;
 718     real             *shiftvec,*fshift,*x,*f;
 719     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 720     real             scratch[4*DIM];
 721     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 722     real *           vdwioffsetptr0;
 723     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 724     real *           vdwioffsetptr1;
 725     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 726     real *           vdwioffsetptr2;
 727     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 728     real *           vdwioffsetptr3;
 729     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 730     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 731     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 732     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 733     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 734     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 735     __m256           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 736     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 737     real             *charge;
 738     int              nvdwtype;
 739     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 740     int              *vdwtype;
 741     real             *vdwparam;
 742     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 743     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 744     __m256           dummy_mask,cutoff_mask;
 745     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 746     __m256           one     = _mm256_set1_ps(1.0);
 747     __m256           two     = _mm256_set1_ps(2.0);
 748     x                = xx[0];
 749     f                = ff[0];
 750
 751     nri              = nlist->nri;
 752     iinr             = nlist->iinr;
 753     jindex           = nlist->jindex;
 754     jjnr             = nlist->jjnr;
 755     shiftidx         = nlist->shift;
 756     gid              = nlist->gid;
 757     shiftvec         = fr->shift_vec[0];
 758     fshift           = fr->fshift[0];
 759     facel            = _mm256_set1_ps(fr->epsfac);
 760     charge           = mdatoms->chargeA;
 761     krf              = _mm256_set1_ps(fr->ic->k_rf);
 762     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 763     crf              = _mm256_set1_ps(fr->ic->c_rf);
 764     nvdwtype         = fr->ntype;
 765     vdwparam         = fr->nbfp;
 766     vdwtype          = mdatoms->typeA;
 767
 768     /* Setup water-specific parameters */
 769     inr              = nlist->iinr[0];
 770     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 771     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 772     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 773     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 774
 775     /* Avoid stupid compiler warnings */
 776     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 777     j_coord_offsetA = 0;
 778     j_coord_offsetB = 0;
 779     j_coord_offsetC = 0;
 780     j_coord_offsetD = 0;
 781     j_coord_offsetE = 0;
 782     j_coord_offsetF = 0;
 783     j_coord_offsetG = 0;
 784     j_coord_offsetH = 0;
 785
 786     outeriter        = 0;
 787     inneriter        = 0;
 788
 789     for(iidx=0;iidx<4*DIM;iidx++)
 790     {
 791         scratch[iidx] = 0.0;
 792     }
 793
 794     /* Start outer loop over neighborlists */
 795     for(iidx=0; iidx<nri; iidx++)
 796     {
 797         /* Load shift vector for this list */
 798         i_shift_offset   = DIM*shiftidx[iidx];
 799
 800         /* Load limits for loop over neighbors */
 801         j_index_start    = jindex[iidx];
 802         j_index_end      = jindex[iidx+1];
 803
 804         /* Get outer coordinate index */
 805         inr              = iinr[iidx];
 806         i_coord_offset   = DIM*inr;
 807
 808         /* Load i particle coords and add shift vector */
 809         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 810                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 811
 812         fix0             = _mm256_setzero_ps();
 813         fiy0             = _mm256_setzero_ps();
 814         fiz0             = _mm256_setzero_ps();
 815         fix1             = _mm256_setzero_ps();
 816         fiy1             = _mm256_setzero_ps();
 817         fiz1             = _mm256_setzero_ps();
 818         fix2             = _mm256_setzero_ps();
 819         fiy2             = _mm256_setzero_ps();
 820         fiz2             = _mm256_setzero_ps();
 821         fix3             = _mm256_setzero_ps();
 822         fiy3             = _mm256_setzero_ps();
 823         fiz3             = _mm256_setzero_ps();
 824
 825         /* Start inner kernel loop */
 826         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 827         {
 828
 829             /* Get j neighbor index, and coordinate index */
 830             jnrA             = jjnr[jidx];
 831             jnrB             = jjnr[jidx+1];
 832             jnrC             = jjnr[jidx+2];
 833             jnrD             = jjnr[jidx+3];
 834             jnrE             = jjnr[jidx+4];
 835             jnrF             = jjnr[jidx+5];
 836             jnrG             = jjnr[jidx+6];
 837             jnrH             = jjnr[jidx+7];
 838             j_coord_offsetA  = DIM*jnrA;
 839             j_coord_offsetB  = DIM*jnrB;
 840             j_coord_offsetC  = DIM*jnrC;
 841             j_coord_offsetD  = DIM*jnrD;
 842             j_coord_offsetE  = DIM*jnrE;
 843             j_coord_offsetF  = DIM*jnrF;
 844             j_coord_offsetG  = DIM*jnrG;
 845             j_coord_offsetH  = DIM*jnrH;
 846
 847             /* load j atom coordinates */
 848             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 849                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 850                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 851                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 852                                                  &jx0,&jy0,&jz0);
 853
 854             /* Calculate displacement vector */
 855             dx00             = _mm256_sub_ps(ix0,jx0);
 856             dy00             = _mm256_sub_ps(iy0,jy0);
 857             dz00             = _mm256_sub_ps(iz0,jz0);
 858             dx10             = _mm256_sub_ps(ix1,jx0);
 859             dy10             = _mm256_sub_ps(iy1,jy0);
 860             dz10             = _mm256_sub_ps(iz1,jz0);
 861             dx20             = _mm256_sub_ps(ix2,jx0);
 862             dy20             = _mm256_sub_ps(iy2,jy0);
 863             dz20             = _mm256_sub_ps(iz2,jz0);
 864             dx30             = _mm256_sub_ps(ix3,jx0);
 865             dy30             = _mm256_sub_ps(iy3,jy0);
 866             dz30             = _mm256_sub_ps(iz3,jz0);
 867
 868             /* Calculate squared distance and things based on it */
 869             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 870             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 871             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 872             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
 873
 874             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 875             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 876             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
 877
 878             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 879             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 880             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 881             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
 882
 883             /* Load parameters for j particles */
 884             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 885                                                                  charge+jnrC+0,charge+jnrD+0,
 886                                                                  charge+jnrE+0,charge+jnrF+0,
 887                                                                  charge+jnrG+0,charge+jnrH+0);
 888             vdwjidx0A        = 2*vdwtype[jnrA+0];
 889             vdwjidx0B        = 2*vdwtype[jnrB+0];
 890             vdwjidx0C        = 2*vdwtype[jnrC+0];
 891             vdwjidx0D        = 2*vdwtype[jnrD+0];
 892             vdwjidx0E        = 2*vdwtype[jnrE+0];
 893             vdwjidx0F        = 2*vdwtype[jnrF+0];
 894             vdwjidx0G        = 2*vdwtype[jnrG+0];
 895             vdwjidx0H        = 2*vdwtype[jnrH+0];
 896
 897             fjx0             = _mm256_setzero_ps();
 898             fjy0             = _mm256_setzero_ps();
 899             fjz0             = _mm256_setzero_ps();
 900
 901             /**************************
 902              * CALCULATE INTERACTIONS *
 903              **************************/
 904
 905             /* Compute parameters for interactions between i and j atoms */
 906             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 907                                             vdwioffsetptr0+vdwjidx0B,
 908                                             vdwioffsetptr0+vdwjidx0C,
 909                                             vdwioffsetptr0+vdwjidx0D,
 910                                             vdwioffsetptr0+vdwjidx0E,
 911                                             vdwioffsetptr0+vdwjidx0F,
 912                                             vdwioffsetptr0+vdwjidx0G,
 913                                             vdwioffsetptr0+vdwjidx0H,
 914                                             &c6_00,&c12_00);
 915
 916             /* LENNARD-JONES DISPERSION/REPULSION */
 917
 918             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 919             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 920
 921             fscal            = fvdw;
 922
 923             /* Calculate temporary vectorial force */
 924             tx               = _mm256_mul_ps(fscal,dx00);
 925             ty               = _mm256_mul_ps(fscal,dy00);
 926             tz               = _mm256_mul_ps(fscal,dz00);
 927
 928             /* Update vectorial force */
 929             fix0             = _mm256_add_ps(fix0,tx);
 930             fiy0             = _mm256_add_ps(fiy0,ty);
 931             fiz0             = _mm256_add_ps(fiz0,tz);
 932
 933             fjx0             = _mm256_add_ps(fjx0,tx);
 934             fjy0             = _mm256_add_ps(fjy0,ty);
 935             fjz0             = _mm256_add_ps(fjz0,tz);
 936
 937             /**************************
 938              * CALCULATE INTERACTIONS *
 939              **************************/
 940
 941             /* Compute parameters for interactions between i and j atoms */
 942             qq10             = _mm256_mul_ps(iq1,jq0);
 943
 944             /* REACTION-FIELD ELECTROSTATICS */
 945             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 946
 947             fscal            = felec;
 948
 949             /* Calculate temporary vectorial force */
 950             tx               = _mm256_mul_ps(fscal,dx10);
 951             ty               = _mm256_mul_ps(fscal,dy10);
 952             tz               = _mm256_mul_ps(fscal,dz10);
 953
 954             /* Update vectorial force */
 955             fix1             = _mm256_add_ps(fix1,tx);
 956             fiy1             = _mm256_add_ps(fiy1,ty);
 957             fiz1             = _mm256_add_ps(fiz1,tz);
 958
 959             fjx0             = _mm256_add_ps(fjx0,tx);
 960             fjy0             = _mm256_add_ps(fjy0,ty);
 961             fjz0             = _mm256_add_ps(fjz0,tz);
 962
 963             /**************************
 964              * CALCULATE INTERACTIONS *
 965              **************************/
 966
 967             /* Compute parameters for interactions between i and j atoms */
 968             qq20             = _mm256_mul_ps(iq2,jq0);
 969
 970             /* REACTION-FIELD ELECTROSTATICS */
 971             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 972
 973             fscal            = felec;
 974
 975             /* Calculate temporary vectorial force */
 976             tx               = _mm256_mul_ps(fscal,dx20);
 977             ty               = _mm256_mul_ps(fscal,dy20);
 978             tz               = _mm256_mul_ps(fscal,dz20);
 979
 980             /* Update vectorial force */
 981             fix2             = _mm256_add_ps(fix2,tx);
 982             fiy2             = _mm256_add_ps(fiy2,ty);
 983             fiz2             = _mm256_add_ps(fiz2,tz);
 984
 985             fjx0             = _mm256_add_ps(fjx0,tx);
 986             fjy0             = _mm256_add_ps(fjy0,ty);
 987             fjz0             = _mm256_add_ps(fjz0,tz);
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             /* Compute parameters for interactions between i and j atoms */
 994             qq30             = _mm256_mul_ps(iq3,jq0);
 995
 996             /* REACTION-FIELD ELECTROSTATICS */
 997             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
 998
 999             fscal            = felec;
1000
1001             /* Calculate temporary vectorial force */
1002             tx               = _mm256_mul_ps(fscal,dx30);
1003             ty               = _mm256_mul_ps(fscal,dy30);
1004             tz               = _mm256_mul_ps(fscal,dz30);
1005
1006             /* Update vectorial force */
1007             fix3             = _mm256_add_ps(fix3,tx);
1008             fiy3             = _mm256_add_ps(fiy3,ty);
1009             fiz3             = _mm256_add_ps(fiz3,tz);
1010
1011             fjx0             = _mm256_add_ps(fjx0,tx);
1012             fjy0             = _mm256_add_ps(fjy0,ty);
1013             fjz0             = _mm256_add_ps(fjz0,tz);
1014
1015             fjptrA             = f+j_coord_offsetA;
1016             fjptrB             = f+j_coord_offsetB;
1017             fjptrC             = f+j_coord_offsetC;
1018             fjptrD             = f+j_coord_offsetD;
1019             fjptrE             = f+j_coord_offsetE;
1020             fjptrF             = f+j_coord_offsetF;
1021             fjptrG             = f+j_coord_offsetG;
1022             fjptrH             = f+j_coord_offsetH;
1023
1024             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1025
1026             /* Inner loop uses 111 flops */
1027         }
1028
1029         if(jidx<j_index_end)
1030         {
1031
1032             /* Get j neighbor index, and coordinate index */
1033             jnrlistA         = jjnr[jidx];
1034             jnrlistB         = jjnr[jidx+1];
1035             jnrlistC         = jjnr[jidx+2];
1036             jnrlistD         = jjnr[jidx+3];
1037             jnrlistE         = jjnr[jidx+4];
1038             jnrlistF         = jjnr[jidx+5];
1039             jnrlistG         = jjnr[jidx+6];
1040             jnrlistH         = jjnr[jidx+7];
1041             /* Sign of each element will be negative for non-real atoms.
1042              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1043              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1044              */
1045             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1046                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1047
1048             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1049             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1050             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1051             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1052             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1053             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1054             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1055             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1056             j_coord_offsetA  = DIM*jnrA;
1057             j_coord_offsetB  = DIM*jnrB;
1058             j_coord_offsetC  = DIM*jnrC;
1059             j_coord_offsetD  = DIM*jnrD;
1060             j_coord_offsetE  = DIM*jnrE;
1061             j_coord_offsetF  = DIM*jnrF;
1062             j_coord_offsetG  = DIM*jnrG;
1063             j_coord_offsetH  = DIM*jnrH;
1064
1065             /* load j atom coordinates */
1066             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1067                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1068                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1069                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1070                                                  &jx0,&jy0,&jz0);
1071
1072             /* Calculate displacement vector */
1073             dx00             = _mm256_sub_ps(ix0,jx0);
1074             dy00             = _mm256_sub_ps(iy0,jy0);
1075             dz00             = _mm256_sub_ps(iz0,jz0);
1076             dx10             = _mm256_sub_ps(ix1,jx0);
1077             dy10             = _mm256_sub_ps(iy1,jy0);
1078             dz10             = _mm256_sub_ps(iz1,jz0);
1079             dx20             = _mm256_sub_ps(ix2,jx0);
1080             dy20             = _mm256_sub_ps(iy2,jy0);
1081             dz20             = _mm256_sub_ps(iz2,jz0);
1082             dx30             = _mm256_sub_ps(ix3,jx0);
1083             dy30             = _mm256_sub_ps(iy3,jy0);
1084             dz30             = _mm256_sub_ps(iz3,jz0);
1085
1086             /* Calculate squared distance and things based on it */
1087             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1088             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1089             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1090             rsq30            = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1091
1092             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1093             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1094             rinv30           = gmx_mm256_invsqrt_ps(rsq30);
1095
1096             rinvsq00         = gmx_mm256_inv_ps(rsq00);
1097             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1098             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1099             rinvsq30         = _mm256_mul_ps(rinv30,rinv30);
1100
1101             /* Load parameters for j particles */
1102             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1103                                                                  charge+jnrC+0,charge+jnrD+0,
1104                                                                  charge+jnrE+0,charge+jnrF+0,
1105                                                                  charge+jnrG+0,charge+jnrH+0);
1106             vdwjidx0A        = 2*vdwtype[jnrA+0];
1107             vdwjidx0B        = 2*vdwtype[jnrB+0];
1108             vdwjidx0C        = 2*vdwtype[jnrC+0];
1109             vdwjidx0D        = 2*vdwtype[jnrD+0];
1110             vdwjidx0E        = 2*vdwtype[jnrE+0];
1111             vdwjidx0F        = 2*vdwtype[jnrF+0];
1112             vdwjidx0G        = 2*vdwtype[jnrG+0];
1113             vdwjidx0H        = 2*vdwtype[jnrH+0];
1114
1115             fjx0             = _mm256_setzero_ps();
1116             fjy0             = _mm256_setzero_ps();
1117             fjz0             = _mm256_setzero_ps();
1118
1119             /**************************
1120              * CALCULATE INTERACTIONS *
1121              **************************/
1122
1123             /* Compute parameters for interactions between i and j atoms */
1124             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1125                                             vdwioffsetptr0+vdwjidx0B,
1126                                             vdwioffsetptr0+vdwjidx0C,
1127                                             vdwioffsetptr0+vdwjidx0D,
1128                                             vdwioffsetptr0+vdwjidx0E,
1129                                             vdwioffsetptr0+vdwjidx0F,
1130                                             vdwioffsetptr0+vdwjidx0G,
1131                                             vdwioffsetptr0+vdwjidx0H,
1132                                             &c6_00,&c12_00);
1133
1134             /* LENNARD-JONES DISPERSION/REPULSION */
1135
1136             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1137             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1138
1139             fscal            = fvdw;
1140
1141             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1142
1143             /* Calculate temporary vectorial force */
1144             tx               = _mm256_mul_ps(fscal,dx00);
1145             ty               = _mm256_mul_ps(fscal,dy00);
1146             tz               = _mm256_mul_ps(fscal,dz00);
1147
1148             /* Update vectorial force */
1149             fix0             = _mm256_add_ps(fix0,tx);
1150             fiy0             = _mm256_add_ps(fiy0,ty);
1151             fiz0             = _mm256_add_ps(fiz0,tz);
1152
1153             fjx0             = _mm256_add_ps(fjx0,tx);
1154             fjy0             = _mm256_add_ps(fjy0,ty);
1155             fjz0             = _mm256_add_ps(fjz0,tz);
1156
1157             /**************************
1158              * CALCULATE INTERACTIONS *
1159              **************************/
1160
1161             /* Compute parameters for interactions between i and j atoms */
1162             qq10             = _mm256_mul_ps(iq1,jq0);
1163
1164             /* REACTION-FIELD ELECTROSTATICS */
1165             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1166
1167             fscal            = felec;
1168
1169             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1170
1171             /* Calculate temporary vectorial force */
1172             tx               = _mm256_mul_ps(fscal,dx10);
1173             ty               = _mm256_mul_ps(fscal,dy10);
1174             tz               = _mm256_mul_ps(fscal,dz10);
1175
1176             /* Update vectorial force */
1177             fix1             = _mm256_add_ps(fix1,tx);
1178             fiy1             = _mm256_add_ps(fiy1,ty);
1179             fiz1             = _mm256_add_ps(fiz1,tz);
1180
1181             fjx0             = _mm256_add_ps(fjx0,tx);
1182             fjy0             = _mm256_add_ps(fjy0,ty);
1183             fjz0             = _mm256_add_ps(fjz0,tz);
1184
1185             /**************************
1186              * CALCULATE INTERACTIONS *
1187              **************************/
1188
1189             /* Compute parameters for interactions between i and j atoms */
1190             qq20             = _mm256_mul_ps(iq2,jq0);
1191
1192             /* REACTION-FIELD ELECTROSTATICS */
1193             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1194
1195             fscal            = felec;
1196
1197             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1198
1199             /* Calculate temporary vectorial force */
1200             tx               = _mm256_mul_ps(fscal,dx20);
1201             ty               = _mm256_mul_ps(fscal,dy20);
1202             tz               = _mm256_mul_ps(fscal,dz20);
1203
1204             /* Update vectorial force */
1205             fix2             = _mm256_add_ps(fix2,tx);
1206             fiy2             = _mm256_add_ps(fiy2,ty);
1207             fiz2             = _mm256_add_ps(fiz2,tz);
1208
1209             fjx0             = _mm256_add_ps(fjx0,tx);
1210             fjy0             = _mm256_add_ps(fjy0,ty);
1211             fjz0             = _mm256_add_ps(fjz0,tz);
1212
1213             /**************************
1214              * CALCULATE INTERACTIONS *
1215              **************************/
1216
1217             /* Compute parameters for interactions between i and j atoms */
1218             qq30             = _mm256_mul_ps(iq3,jq0);
1219
1220             /* REACTION-FIELD ELECTROSTATICS */
1221             felec            = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1222
1223             fscal            = felec;
1224
1225             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1226
1227             /* Calculate temporary vectorial force */
1228             tx               = _mm256_mul_ps(fscal,dx30);
1229             ty               = _mm256_mul_ps(fscal,dy30);
1230             tz               = _mm256_mul_ps(fscal,dz30);
1231
1232             /* Update vectorial force */
1233             fix3             = _mm256_add_ps(fix3,tx);
1234             fiy3             = _mm256_add_ps(fiy3,ty);
1235             fiz3             = _mm256_add_ps(fiz3,tz);
1236
1237             fjx0             = _mm256_add_ps(fjx0,tx);
1238             fjy0             = _mm256_add_ps(fjy0,ty);
1239             fjz0             = _mm256_add_ps(fjz0,tz);
1240
1241             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1242             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1243             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1244             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1245             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1246             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1247             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1248             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1249
1250             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1251
1252             /* Inner loop uses 111 flops */
1253         }
1254
1255         /* End of innermost loop */
1256
1257         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1258                                                  f+i_coord_offset,fshift+i_shift_offset);
1259
1260         /* Increment number of inner iterations */
1261         inneriter                  += j_index_end - j_index_start;
1262
1263         /* Outer loop uses 24 flops */
1264     }
1265
1266     /* Increment number of outer iterations */
1267     outeriter        += nri;
1268
1269     /* Update outer/inner flops */
1270
1271     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*111);
1272 }