src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecEw_VdwLJ_GeomW3P1_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_ElecEw_VdwLJ_GeomW3P1_VF_avx_256_single
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEw_VdwLJ_GeomW3P1_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     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           velec,felec,velecsum,facel,crf,krf,krf2;
 100     real             *charge;
 101     int              nvdwtype;
 102     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 103     int              *vdwtype;
 104     real             *vdwparam;
 105     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 106     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 107     __m256i          ewitab;
 108     __m128i          ewitab_lo,ewitab_hi;
 109     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 110     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 111     real             *ewtab;
 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     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132
 133     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 134     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
 135     beta2            = _mm256_mul_ps(beta,beta);
 136     beta3            = _mm256_mul_ps(beta,beta2);
 137
 138     ewtab            = fr->ic->tabq_coul_FDV0;
 139     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 140     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 141
 142     /* Setup water-specific parameters */
 143     inr              = nlist->iinr[0];
 144     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 145     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 146     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 147     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 148
 149     /* Avoid stupid compiler warnings */
 150     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 151     j_coord_offsetA = 0;
 152     j_coord_offsetB = 0;
 153     j_coord_offsetC = 0;
 154     j_coord_offsetD = 0;
 155     j_coord_offsetE = 0;
 156     j_coord_offsetF = 0;
 157     j_coord_offsetG = 0;
 158     j_coord_offsetH = 0;
 159
 160     outeriter        = 0;
 161     inneriter        = 0;
 162
 163     for(iidx=0;iidx<4*DIM;iidx++)
 164     {
 165         scratch[iidx] = 0.0;
 166     }
 167
 168     /* Start outer loop over neighborlists */
 169     for(iidx=0; iidx<nri; iidx++)
 170     {
 171         /* Load shift vector for this list */
 172         i_shift_offset   = DIM*shiftidx[iidx];
 173
 174         /* Load limits for loop over neighbors */
 175         j_index_start    = jindex[iidx];
 176         j_index_end      = jindex[iidx+1];
 177
 178         /* Get outer coordinate index */
 179         inr              = iinr[iidx];
 180         i_coord_offset   = DIM*inr;
 181
 182         /* Load i particle coords and add shift vector */
 183         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 184                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 185
 186         fix0             = _mm256_setzero_ps();
 187         fiy0             = _mm256_setzero_ps();
 188         fiz0             = _mm256_setzero_ps();
 189         fix1             = _mm256_setzero_ps();
 190         fiy1             = _mm256_setzero_ps();
 191         fiz1             = _mm256_setzero_ps();
 192         fix2             = _mm256_setzero_ps();
 193         fiy2             = _mm256_setzero_ps();
 194         fiz2             = _mm256_setzero_ps();
 195
 196         /* Reset potential sums */
 197         velecsum         = _mm256_setzero_ps();
 198         vvdwsum          = _mm256_setzero_ps();
 199
 200         /* Start inner kernel loop */
 201         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 202         {
 203
 204             /* Get j neighbor index, and coordinate index */
 205             jnrA             = jjnr[jidx];
 206             jnrB             = jjnr[jidx+1];
 207             jnrC             = jjnr[jidx+2];
 208             jnrD             = jjnr[jidx+3];
 209             jnrE             = jjnr[jidx+4];
 210             jnrF             = jjnr[jidx+5];
 211             jnrG             = jjnr[jidx+6];
 212             jnrH             = jjnr[jidx+7];
 213             j_coord_offsetA  = DIM*jnrA;
 214             j_coord_offsetB  = DIM*jnrB;
 215             j_coord_offsetC  = DIM*jnrC;
 216             j_coord_offsetD  = DIM*jnrD;
 217             j_coord_offsetE  = DIM*jnrE;
 218             j_coord_offsetF  = DIM*jnrF;
 219             j_coord_offsetG  = DIM*jnrG;
 220             j_coord_offsetH  = DIM*jnrH;
 221
 222             /* load j atom coordinates */
 223             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 224                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 225                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 226                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 227                                                  &jx0,&jy0,&jz0);
 228
 229             /* Calculate displacement vector */
 230             dx00             = _mm256_sub_ps(ix0,jx0);
 231             dy00             = _mm256_sub_ps(iy0,jy0);
 232             dz00             = _mm256_sub_ps(iz0,jz0);
 233             dx10             = _mm256_sub_ps(ix1,jx0);
 234             dy10             = _mm256_sub_ps(iy1,jy0);
 235             dz10             = _mm256_sub_ps(iz1,jz0);
 236             dx20             = _mm256_sub_ps(ix2,jx0);
 237             dy20             = _mm256_sub_ps(iy2,jy0);
 238             dz20             = _mm256_sub_ps(iz2,jz0);
 239
 240             /* Calculate squared distance and things based on it */
 241             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 242             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 243             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 244
 245             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 246             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 247             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 248
 249             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 250             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 251             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 252
 253             /* Load parameters for j particles */
 254             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 255                                                                  charge+jnrC+0,charge+jnrD+0,
 256                                                                  charge+jnrE+0,charge+jnrF+0,
 257                                                                  charge+jnrG+0,charge+jnrH+0);
 258             vdwjidx0A        = 2*vdwtype[jnrA+0];
 259             vdwjidx0B        = 2*vdwtype[jnrB+0];
 260             vdwjidx0C        = 2*vdwtype[jnrC+0];
 261             vdwjidx0D        = 2*vdwtype[jnrD+0];
 262             vdwjidx0E        = 2*vdwtype[jnrE+0];
 263             vdwjidx0F        = 2*vdwtype[jnrF+0];
 264             vdwjidx0G        = 2*vdwtype[jnrG+0];
 265             vdwjidx0H        = 2*vdwtype[jnrH+0];
 266
 267             fjx0             = _mm256_setzero_ps();
 268             fjy0             = _mm256_setzero_ps();
 269             fjz0             = _mm256_setzero_ps();
 270
 271             /**************************
 272              * CALCULATE INTERACTIONS *
 273              **************************/
 274
 275             r00              = _mm256_mul_ps(rsq00,rinv00);
 276
 277             /* Compute parameters for interactions between i and j atoms */
 278             qq00             = _mm256_mul_ps(iq0,jq0);
 279             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 280                                             vdwioffsetptr0+vdwjidx0B,
 281                                             vdwioffsetptr0+vdwjidx0C,
 282                                             vdwioffsetptr0+vdwjidx0D,
 283                                             vdwioffsetptr0+vdwjidx0E,
 284                                             vdwioffsetptr0+vdwjidx0F,
 285                                             vdwioffsetptr0+vdwjidx0G,
 286                                             vdwioffsetptr0+vdwjidx0H,
 287                                             &c6_00,&c12_00);
 288
 289             /* EWALD ELECTROSTATICS */
 290
 291             /* Analytical PME correction */
 292             zeta2            = _mm256_mul_ps(beta2,rsq00);
 293             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 294             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 295             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 296             felec            = _mm256_mul_ps(qq00,felec);
 297             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 298             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 299             velec            = _mm256_sub_ps(rinv00,pmecorrV);
 300             velec            = _mm256_mul_ps(qq00,velec);
 301
 302             /* LENNARD-JONES DISPERSION/REPULSION */
 303
 304             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 305             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 306             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 307             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 308             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 309
 310             /* Update potential sum for this i atom from the interaction with this j atom. */
 311             velecsum         = _mm256_add_ps(velecsum,velec);
 312             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 313
 314             fscal            = _mm256_add_ps(felec,fvdw);
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = _mm256_mul_ps(fscal,dx00);
 318             ty               = _mm256_mul_ps(fscal,dy00);
 319             tz               = _mm256_mul_ps(fscal,dz00);
 320
 321             /* Update vectorial force */
 322             fix0             = _mm256_add_ps(fix0,tx);
 323             fiy0             = _mm256_add_ps(fiy0,ty);
 324             fiz0             = _mm256_add_ps(fiz0,tz);
 325
 326             fjx0             = _mm256_add_ps(fjx0,tx);
 327             fjy0             = _mm256_add_ps(fjy0,ty);
 328             fjz0             = _mm256_add_ps(fjz0,tz);
 329
 330             /**************************
 331              * CALCULATE INTERACTIONS *
 332              **************************/
 333
 334             r10              = _mm256_mul_ps(rsq10,rinv10);
 335
 336             /* Compute parameters for interactions between i and j atoms */
 337             qq10             = _mm256_mul_ps(iq1,jq0);
 338
 339             /* EWALD ELECTROSTATICS */
 340
 341             /* Analytical PME correction */
 342             zeta2            = _mm256_mul_ps(beta2,rsq10);
 343             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
 344             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 345             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 346             felec            = _mm256_mul_ps(qq10,felec);
 347             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 348             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 349             velec            = _mm256_sub_ps(rinv10,pmecorrV);
 350             velec            = _mm256_mul_ps(qq10,velec);
 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,dx10);
 359             ty               = _mm256_mul_ps(fscal,dy10);
 360             tz               = _mm256_mul_ps(fscal,dz10);
 361
 362             /* Update vectorial force */
 363             fix1             = _mm256_add_ps(fix1,tx);
 364             fiy1             = _mm256_add_ps(fiy1,ty);
 365             fiz1             = _mm256_add_ps(fiz1,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             r20              = _mm256_mul_ps(rsq20,rinv20);
 376
 377             /* Compute parameters for interactions between i and j atoms */
 378             qq20             = _mm256_mul_ps(iq2,jq0);
 379
 380             /* EWALD ELECTROSTATICS */
 381
 382             /* Analytical PME correction */
 383             zeta2            = _mm256_mul_ps(beta2,rsq20);
 384             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
 385             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 386             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 387             felec            = _mm256_mul_ps(qq20,felec);
 388             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 389             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 390             velec            = _mm256_sub_ps(rinv20,pmecorrV);
 391             velec            = _mm256_mul_ps(qq20,velec);
 392
 393             /* Update potential sum for this i atom from the interaction with this j atom. */
 394             velecsum         = _mm256_add_ps(velecsum,velec);
 395
 396             fscal            = felec;
 397
 398             /* Calculate temporary vectorial force */
 399             tx               = _mm256_mul_ps(fscal,dx20);
 400             ty               = _mm256_mul_ps(fscal,dy20);
 401             tz               = _mm256_mul_ps(fscal,dz20);
 402
 403             /* Update vectorial force */
 404             fix2             = _mm256_add_ps(fix2,tx);
 405             fiy2             = _mm256_add_ps(fiy2,ty);
 406             fiz2             = _mm256_add_ps(fiz2,tz);
 407
 408             fjx0             = _mm256_add_ps(fjx0,tx);
 409             fjy0             = _mm256_add_ps(fjy0,ty);
 410             fjz0             = _mm256_add_ps(fjz0,tz);
 411
 412             fjptrA             = f+j_coord_offsetA;
 413             fjptrB             = f+j_coord_offsetB;
 414             fjptrC             = f+j_coord_offsetC;
 415             fjptrD             = f+j_coord_offsetD;
 416             fjptrE             = f+j_coord_offsetE;
 417             fjptrF             = f+j_coord_offsetF;
 418             fjptrG             = f+j_coord_offsetG;
 419             fjptrH             = f+j_coord_offsetH;
 420
 421             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 422
 423             /* Inner loop uses 267 flops */
 424         }
 425
 426         if(jidx<j_index_end)
 427         {
 428
 429             /* Get j neighbor index, and coordinate index */
 430             jnrlistA         = jjnr[jidx];
 431             jnrlistB         = jjnr[jidx+1];
 432             jnrlistC         = jjnr[jidx+2];
 433             jnrlistD         = jjnr[jidx+3];
 434             jnrlistE         = jjnr[jidx+4];
 435             jnrlistF         = jjnr[jidx+5];
 436             jnrlistG         = jjnr[jidx+6];
 437             jnrlistH         = jjnr[jidx+7];
 438             /* Sign of each element will be negative for non-real atoms.
 439              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 440              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 441              */
 442             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 443                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 444
 445             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 446             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 447             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 448             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 449             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 450             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 451             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 452             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 453             j_coord_offsetA  = DIM*jnrA;
 454             j_coord_offsetB  = DIM*jnrB;
 455             j_coord_offsetC  = DIM*jnrC;
 456             j_coord_offsetD  = DIM*jnrD;
 457             j_coord_offsetE  = DIM*jnrE;
 458             j_coord_offsetF  = DIM*jnrF;
 459             j_coord_offsetG  = DIM*jnrG;
 460             j_coord_offsetH  = DIM*jnrH;
 461
 462             /* load j atom coordinates */
 463             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 464                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 465                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 466                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 467                                                  &jx0,&jy0,&jz0);
 468
 469             /* Calculate displacement vector */
 470             dx00             = _mm256_sub_ps(ix0,jx0);
 471             dy00             = _mm256_sub_ps(iy0,jy0);
 472             dz00             = _mm256_sub_ps(iz0,jz0);
 473             dx10             = _mm256_sub_ps(ix1,jx0);
 474             dy10             = _mm256_sub_ps(iy1,jy0);
 475             dz10             = _mm256_sub_ps(iz1,jz0);
 476             dx20             = _mm256_sub_ps(ix2,jx0);
 477             dy20             = _mm256_sub_ps(iy2,jy0);
 478             dz20             = _mm256_sub_ps(iz2,jz0);
 479
 480             /* Calculate squared distance and things based on it */
 481             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 482             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 483             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 484
 485             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 486             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 487             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 488
 489             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 490             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 491             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 492
 493             /* Load parameters for j particles */
 494             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 495                                                                  charge+jnrC+0,charge+jnrD+0,
 496                                                                  charge+jnrE+0,charge+jnrF+0,
 497                                                                  charge+jnrG+0,charge+jnrH+0);
 498             vdwjidx0A        = 2*vdwtype[jnrA+0];
 499             vdwjidx0B        = 2*vdwtype[jnrB+0];
 500             vdwjidx0C        = 2*vdwtype[jnrC+0];
 501             vdwjidx0D        = 2*vdwtype[jnrD+0];
 502             vdwjidx0E        = 2*vdwtype[jnrE+0];
 503             vdwjidx0F        = 2*vdwtype[jnrF+0];
 504             vdwjidx0G        = 2*vdwtype[jnrG+0];
 505             vdwjidx0H        = 2*vdwtype[jnrH+0];
 506
 507             fjx0             = _mm256_setzero_ps();
 508             fjy0             = _mm256_setzero_ps();
 509             fjz0             = _mm256_setzero_ps();
 510
 511             /**************************
 512              * CALCULATE INTERACTIONS *
 513              **************************/
 514
 515             r00              = _mm256_mul_ps(rsq00,rinv00);
 516             r00              = _mm256_andnot_ps(dummy_mask,r00);
 517
 518             /* Compute parameters for interactions between i and j atoms */
 519             qq00             = _mm256_mul_ps(iq0,jq0);
 520             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 521                                             vdwioffsetptr0+vdwjidx0B,
 522                                             vdwioffsetptr0+vdwjidx0C,
 523                                             vdwioffsetptr0+vdwjidx0D,
 524                                             vdwioffsetptr0+vdwjidx0E,
 525                                             vdwioffsetptr0+vdwjidx0F,
 526                                             vdwioffsetptr0+vdwjidx0G,
 527                                             vdwioffsetptr0+vdwjidx0H,
 528                                             &c6_00,&c12_00);
 529
 530             /* EWALD ELECTROSTATICS */
 531
 532             /* Analytical PME correction */
 533             zeta2            = _mm256_mul_ps(beta2,rsq00);
 534             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 535             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 536             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 537             felec            = _mm256_mul_ps(qq00,felec);
 538             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 539             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 540             velec            = _mm256_sub_ps(rinv00,pmecorrV);
 541             velec            = _mm256_mul_ps(qq00,velec);
 542
 543             /* LENNARD-JONES DISPERSION/REPULSION */
 544
 545             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 546             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 547             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 548             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 549             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 550
 551             /* Update potential sum for this i atom from the interaction with this j atom. */
 552             velec            = _mm256_andnot_ps(dummy_mask,velec);
 553             velecsum         = _mm256_add_ps(velecsum,velec);
 554             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 555             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 556
 557             fscal            = _mm256_add_ps(felec,fvdw);
 558
 559             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 560
 561             /* Calculate temporary vectorial force */
 562             tx               = _mm256_mul_ps(fscal,dx00);
 563             ty               = _mm256_mul_ps(fscal,dy00);
 564             tz               = _mm256_mul_ps(fscal,dz00);
 565
 566             /* Update vectorial force */
 567             fix0             = _mm256_add_ps(fix0,tx);
 568             fiy0             = _mm256_add_ps(fiy0,ty);
 569             fiz0             = _mm256_add_ps(fiz0,tz);
 570
 571             fjx0             = _mm256_add_ps(fjx0,tx);
 572             fjy0             = _mm256_add_ps(fjy0,ty);
 573             fjz0             = _mm256_add_ps(fjz0,tz);
 574
 575             /**************************
 576              * CALCULATE INTERACTIONS *
 577              **************************/
 578
 579             r10              = _mm256_mul_ps(rsq10,rinv10);
 580             r10              = _mm256_andnot_ps(dummy_mask,r10);
 581
 582             /* Compute parameters for interactions between i and j atoms */
 583             qq10             = _mm256_mul_ps(iq1,jq0);
 584
 585             /* EWALD ELECTROSTATICS */
 586
 587             /* Analytical PME correction */
 588             zeta2            = _mm256_mul_ps(beta2,rsq10);
 589             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
 590             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 591             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 592             felec            = _mm256_mul_ps(qq10,felec);
 593             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 594             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 595             velec            = _mm256_sub_ps(rinv10,pmecorrV);
 596             velec            = _mm256_mul_ps(qq10,velec);
 597
 598             /* Update potential sum for this i atom from the interaction with this j atom. */
 599             velec            = _mm256_andnot_ps(dummy_mask,velec);
 600             velecsum         = _mm256_add_ps(velecsum,velec);
 601
 602             fscal            = felec;
 603
 604             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 605
 606             /* Calculate temporary vectorial force */
 607             tx               = _mm256_mul_ps(fscal,dx10);
 608             ty               = _mm256_mul_ps(fscal,dy10);
 609             tz               = _mm256_mul_ps(fscal,dz10);
 610
 611             /* Update vectorial force */
 612             fix1             = _mm256_add_ps(fix1,tx);
 613             fiy1             = _mm256_add_ps(fiy1,ty);
 614             fiz1             = _mm256_add_ps(fiz1,tz);
 615
 616             fjx0             = _mm256_add_ps(fjx0,tx);
 617             fjy0             = _mm256_add_ps(fjy0,ty);
 618             fjz0             = _mm256_add_ps(fjz0,tz);
 619
 620             /**************************
 621              * CALCULATE INTERACTIONS *
 622              **************************/
 623
 624             r20              = _mm256_mul_ps(rsq20,rinv20);
 625             r20              = _mm256_andnot_ps(dummy_mask,r20);
 626
 627             /* Compute parameters for interactions between i and j atoms */
 628             qq20             = _mm256_mul_ps(iq2,jq0);
 629
 630             /* EWALD ELECTROSTATICS */
 631
 632             /* Analytical PME correction */
 633             zeta2            = _mm256_mul_ps(beta2,rsq20);
 634             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
 635             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 636             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 637             felec            = _mm256_mul_ps(qq20,felec);
 638             pmecorrV         = gmx_mm256_pmecorrV_ps(zeta2);
 639             pmecorrV         = _mm256_mul_ps(pmecorrV,beta);
 640             velec            = _mm256_sub_ps(rinv20,pmecorrV);
 641             velec            = _mm256_mul_ps(qq20,velec);
 642
 643             /* Update potential sum for this i atom from the interaction with this j atom. */
 644             velec            = _mm256_andnot_ps(dummy_mask,velec);
 645             velecsum         = _mm256_add_ps(velecsum,velec);
 646
 647             fscal            = felec;
 648
 649             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 650
 651             /* Calculate temporary vectorial force */
 652             tx               = _mm256_mul_ps(fscal,dx20);
 653             ty               = _mm256_mul_ps(fscal,dy20);
 654             tz               = _mm256_mul_ps(fscal,dz20);
 655
 656             /* Update vectorial force */
 657             fix2             = _mm256_add_ps(fix2,tx);
 658             fiy2             = _mm256_add_ps(fiy2,ty);
 659             fiz2             = _mm256_add_ps(fiz2,tz);
 660
 661             fjx0             = _mm256_add_ps(fjx0,tx);
 662             fjy0             = _mm256_add_ps(fjy0,ty);
 663             fjz0             = _mm256_add_ps(fjz0,tz);
 664
 665             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 666             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 667             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 668             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 669             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 670             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 671             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 672             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 673
 674             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
 675
 676             /* Inner loop uses 270 flops */
 677         }
 678
 679         /* End of innermost loop */
 680
 681         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 682                                                  f+i_coord_offset,fshift+i_shift_offset);
 683
 684         ggid                        = gid[iidx];
 685         /* Update potential energies */
 686         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 687         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 688
 689         /* Increment number of inner iterations */
 690         inneriter                  += j_index_end - j_index_start;
 691
 692         /* Outer loop uses 20 flops */
 693     }
 694
 695     /* Increment number of outer iterations */
 696     outeriter        += nri;
 697
 698     /* Update outer/inner flops */
 699
 700     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*270);
 701 }
 702 /*
 703  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_avx_256_single
 704  * Electrostatics interaction: Ewald
 705  * VdW interaction:            LennardJones
 706  * Geometry:                   Water3-Particle
 707  * Calculate force/pot:        Force
 708  */
 709 void
 710 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_avx_256_single
 711                     (t_nblist                    * gmx_restrict       nlist,
 712                      rvec                        * gmx_restrict          xx,
 713                      rvec                        * gmx_restrict          ff,
 714                      t_forcerec                  * gmx_restrict          fr,
 715                      t_mdatoms                   * gmx_restrict     mdatoms,
 716                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 717                      t_nrnb                      * gmx_restrict        nrnb)
 718 {
 719     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 720      * just 0 for non-waters.
 721      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 722      * jnr indices corresponding to data put in the four positions in the SIMD register.
 723      */
 724     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 725     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 726     int              jnrA,jnrB,jnrC,jnrD;
 727     int              jnrE,jnrF,jnrG,jnrH;
 728     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 729     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 730     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 731     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 732     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 733     real             rcutoff_scalar;
 734     real             *shiftvec,*fshift,*x,*f;
 735     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 736     real             scratch[4*DIM];
 737     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 738     real *           vdwioffsetptr0;
 739     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 740     real *           vdwioffsetptr1;
 741     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 742     real *           vdwioffsetptr2;
 743     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 744     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 745     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 746     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 747     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 748     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 749     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 750     real             *charge;
 751     int              nvdwtype;
 752     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 753     int              *vdwtype;
 754     real             *vdwparam;
 755     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 756     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 757     __m256i          ewitab;
 758     __m128i          ewitab_lo,ewitab_hi;
 759     __m256           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 760     __m256           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 761     real             *ewtab;
 762     __m256           dummy_mask,cutoff_mask;
 763     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 764     __m256           one     = _mm256_set1_ps(1.0);
 765     __m256           two     = _mm256_set1_ps(2.0);
 766     x                = xx[0];
 767     f                = ff[0];
 768
 769     nri              = nlist->nri;
 770     iinr             = nlist->iinr;
 771     jindex           = nlist->jindex;
 772     jjnr             = nlist->jjnr;
 773     shiftidx         = nlist->shift;
 774     gid              = nlist->gid;
 775     shiftvec         = fr->shift_vec[0];
 776     fshift           = fr->fshift[0];
 777     facel            = _mm256_set1_ps(fr->epsfac);
 778     charge           = mdatoms->chargeA;
 779     nvdwtype         = fr->ntype;
 780     vdwparam         = fr->nbfp;
 781     vdwtype          = mdatoms->typeA;
 782
 783     sh_ewald         = _mm256_set1_ps(fr->ic->sh_ewald);
 784     beta             = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
 785     beta2            = _mm256_mul_ps(beta,beta);
 786     beta3            = _mm256_mul_ps(beta,beta2);
 787
 788     ewtab            = fr->ic->tabq_coul_F;
 789     ewtabscale       = _mm256_set1_ps(fr->ic->tabq_scale);
 790     ewtabhalfspace   = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
 791
 792     /* Setup water-specific parameters */
 793     inr              = nlist->iinr[0];
 794     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 795     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 796     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 797     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 798
 799     /* Avoid stupid compiler warnings */
 800     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 801     j_coord_offsetA = 0;
 802     j_coord_offsetB = 0;
 803     j_coord_offsetC = 0;
 804     j_coord_offsetD = 0;
 805     j_coord_offsetE = 0;
 806     j_coord_offsetF = 0;
 807     j_coord_offsetG = 0;
 808     j_coord_offsetH = 0;
 809
 810     outeriter        = 0;
 811     inneriter        = 0;
 812
 813     for(iidx=0;iidx<4*DIM;iidx++)
 814     {
 815         scratch[iidx] = 0.0;
 816     }
 817
 818     /* Start outer loop over neighborlists */
 819     for(iidx=0; iidx<nri; iidx++)
 820     {
 821         /* Load shift vector for this list */
 822         i_shift_offset   = DIM*shiftidx[iidx];
 823
 824         /* Load limits for loop over neighbors */
 825         j_index_start    = jindex[iidx];
 826         j_index_end      = jindex[iidx+1];
 827
 828         /* Get outer coordinate index */
 829         inr              = iinr[iidx];
 830         i_coord_offset   = DIM*inr;
 831
 832         /* Load i particle coords and add shift vector */
 833         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 834                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 835
 836         fix0             = _mm256_setzero_ps();
 837         fiy0             = _mm256_setzero_ps();
 838         fiz0             = _mm256_setzero_ps();
 839         fix1             = _mm256_setzero_ps();
 840         fiy1             = _mm256_setzero_ps();
 841         fiz1             = _mm256_setzero_ps();
 842         fix2             = _mm256_setzero_ps();
 843         fiy2             = _mm256_setzero_ps();
 844         fiz2             = _mm256_setzero_ps();
 845
 846         /* Start inner kernel loop */
 847         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 848         {
 849
 850             /* Get j neighbor index, and coordinate index */
 851             jnrA             = jjnr[jidx];
 852             jnrB             = jjnr[jidx+1];
 853             jnrC             = jjnr[jidx+2];
 854             jnrD             = jjnr[jidx+3];
 855             jnrE             = jjnr[jidx+4];
 856             jnrF             = jjnr[jidx+5];
 857             jnrG             = jjnr[jidx+6];
 858             jnrH             = jjnr[jidx+7];
 859             j_coord_offsetA  = DIM*jnrA;
 860             j_coord_offsetB  = DIM*jnrB;
 861             j_coord_offsetC  = DIM*jnrC;
 862             j_coord_offsetD  = DIM*jnrD;
 863             j_coord_offsetE  = DIM*jnrE;
 864             j_coord_offsetF  = DIM*jnrF;
 865             j_coord_offsetG  = DIM*jnrG;
 866             j_coord_offsetH  = DIM*jnrH;
 867
 868             /* load j atom coordinates */
 869             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 870                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 871                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 872                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 873                                                  &jx0,&jy0,&jz0);
 874
 875             /* Calculate displacement vector */
 876             dx00             = _mm256_sub_ps(ix0,jx0);
 877             dy00             = _mm256_sub_ps(iy0,jy0);
 878             dz00             = _mm256_sub_ps(iz0,jz0);
 879             dx10             = _mm256_sub_ps(ix1,jx0);
 880             dy10             = _mm256_sub_ps(iy1,jy0);
 881             dz10             = _mm256_sub_ps(iz1,jz0);
 882             dx20             = _mm256_sub_ps(ix2,jx0);
 883             dy20             = _mm256_sub_ps(iy2,jy0);
 884             dz20             = _mm256_sub_ps(iz2,jz0);
 885
 886             /* Calculate squared distance and things based on it */
 887             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 888             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 889             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 890
 891             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 892             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 893             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 894
 895             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 896             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 897             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 898
 899             /* Load parameters for j particles */
 900             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 901                                                                  charge+jnrC+0,charge+jnrD+0,
 902                                                                  charge+jnrE+0,charge+jnrF+0,
 903                                                                  charge+jnrG+0,charge+jnrH+0);
 904             vdwjidx0A        = 2*vdwtype[jnrA+0];
 905             vdwjidx0B        = 2*vdwtype[jnrB+0];
 906             vdwjidx0C        = 2*vdwtype[jnrC+0];
 907             vdwjidx0D        = 2*vdwtype[jnrD+0];
 908             vdwjidx0E        = 2*vdwtype[jnrE+0];
 909             vdwjidx0F        = 2*vdwtype[jnrF+0];
 910             vdwjidx0G        = 2*vdwtype[jnrG+0];
 911             vdwjidx0H        = 2*vdwtype[jnrH+0];
 912
 913             fjx0             = _mm256_setzero_ps();
 914             fjy0             = _mm256_setzero_ps();
 915             fjz0             = _mm256_setzero_ps();
 916
 917             /**************************
 918              * CALCULATE INTERACTIONS *
 919              **************************/
 920
 921             r00              = _mm256_mul_ps(rsq00,rinv00);
 922
 923             /* Compute parameters for interactions between i and j atoms */
 924             qq00             = _mm256_mul_ps(iq0,jq0);
 925             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 926                                             vdwioffsetptr0+vdwjidx0B,
 927                                             vdwioffsetptr0+vdwjidx0C,
 928                                             vdwioffsetptr0+vdwjidx0D,
 929                                             vdwioffsetptr0+vdwjidx0E,
 930                                             vdwioffsetptr0+vdwjidx0F,
 931                                             vdwioffsetptr0+vdwjidx0G,
 932                                             vdwioffsetptr0+vdwjidx0H,
 933                                             &c6_00,&c12_00);
 934
 935             /* EWALD ELECTROSTATICS */
 936
 937             /* Analytical PME correction */
 938             zeta2            = _mm256_mul_ps(beta2,rsq00);
 939             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
 940             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 941             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 942             felec            = _mm256_mul_ps(qq00,felec);
 943
 944             /* LENNARD-JONES DISPERSION/REPULSION */
 945
 946             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 947             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 948
 949             fscal            = _mm256_add_ps(felec,fvdw);
 950
 951             /* Calculate temporary vectorial force */
 952             tx               = _mm256_mul_ps(fscal,dx00);
 953             ty               = _mm256_mul_ps(fscal,dy00);
 954             tz               = _mm256_mul_ps(fscal,dz00);
 955
 956             /* Update vectorial force */
 957             fix0             = _mm256_add_ps(fix0,tx);
 958             fiy0             = _mm256_add_ps(fiy0,ty);
 959             fiz0             = _mm256_add_ps(fiz0,tz);
 960
 961             fjx0             = _mm256_add_ps(fjx0,tx);
 962             fjy0             = _mm256_add_ps(fjy0,ty);
 963             fjz0             = _mm256_add_ps(fjz0,tz);
 964
 965             /**************************
 966              * CALCULATE INTERACTIONS *
 967              **************************/
 968
 969             r10              = _mm256_mul_ps(rsq10,rinv10);
 970
 971             /* Compute parameters for interactions between i and j atoms */
 972             qq10             = _mm256_mul_ps(iq1,jq0);
 973
 974             /* EWALD ELECTROSTATICS */
 975
 976             /* Analytical PME correction */
 977             zeta2            = _mm256_mul_ps(beta2,rsq10);
 978             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
 979             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
 980             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
 981             felec            = _mm256_mul_ps(qq10,felec);
 982
 983             fscal            = felec;
 984
 985             /* Calculate temporary vectorial force */
 986             tx               = _mm256_mul_ps(fscal,dx10);
 987             ty               = _mm256_mul_ps(fscal,dy10);
 988             tz               = _mm256_mul_ps(fscal,dz10);
 989
 990             /* Update vectorial force */
 991             fix1             = _mm256_add_ps(fix1,tx);
 992             fiy1             = _mm256_add_ps(fiy1,ty);
 993             fiz1             = _mm256_add_ps(fiz1,tz);
 994
 995             fjx0             = _mm256_add_ps(fjx0,tx);
 996             fjy0             = _mm256_add_ps(fjy0,ty);
 997             fjz0             = _mm256_add_ps(fjz0,tz);
 998
 999             /**************************
1000              * CALCULATE INTERACTIONS *
1001              **************************/
1002
1003             r20              = _mm256_mul_ps(rsq20,rinv20);
1004
1005             /* Compute parameters for interactions between i and j atoms */
1006             qq20             = _mm256_mul_ps(iq2,jq0);
1007
1008             /* EWALD ELECTROSTATICS */
1009
1010             /* Analytical PME correction */
1011             zeta2            = _mm256_mul_ps(beta2,rsq20);
1012             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
1013             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1014             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1015             felec            = _mm256_mul_ps(qq20,felec);
1016
1017             fscal            = felec;
1018
1019             /* Calculate temporary vectorial force */
1020             tx               = _mm256_mul_ps(fscal,dx20);
1021             ty               = _mm256_mul_ps(fscal,dy20);
1022             tz               = _mm256_mul_ps(fscal,dz20);
1023
1024             /* Update vectorial force */
1025             fix2             = _mm256_add_ps(fix2,tx);
1026             fiy2             = _mm256_add_ps(fiy2,ty);
1027             fiz2             = _mm256_add_ps(fiz2,tz);
1028
1029             fjx0             = _mm256_add_ps(fjx0,tx);
1030             fjy0             = _mm256_add_ps(fjy0,ty);
1031             fjz0             = _mm256_add_ps(fjz0,tz);
1032
1033             fjptrA             = f+j_coord_offsetA;
1034             fjptrB             = f+j_coord_offsetB;
1035             fjptrC             = f+j_coord_offsetC;
1036             fjptrD             = f+j_coord_offsetD;
1037             fjptrE             = f+j_coord_offsetE;
1038             fjptrF             = f+j_coord_offsetF;
1039             fjptrG             = f+j_coord_offsetG;
1040             fjptrH             = f+j_coord_offsetH;
1041
1042             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1043
1044             /* Inner loop uses 178 flops */
1045         }
1046
1047         if(jidx<j_index_end)
1048         {
1049
1050             /* Get j neighbor index, and coordinate index */
1051             jnrlistA         = jjnr[jidx];
1052             jnrlistB         = jjnr[jidx+1];
1053             jnrlistC         = jjnr[jidx+2];
1054             jnrlistD         = jjnr[jidx+3];
1055             jnrlistE         = jjnr[jidx+4];
1056             jnrlistF         = jjnr[jidx+5];
1057             jnrlistG         = jjnr[jidx+6];
1058             jnrlistH         = jjnr[jidx+7];
1059             /* Sign of each element will be negative for non-real atoms.
1060              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1061              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1062              */
1063             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1064                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1065
1066             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1067             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1068             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1069             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1070             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1071             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1072             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1073             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1074             j_coord_offsetA  = DIM*jnrA;
1075             j_coord_offsetB  = DIM*jnrB;
1076             j_coord_offsetC  = DIM*jnrC;
1077             j_coord_offsetD  = DIM*jnrD;
1078             j_coord_offsetE  = DIM*jnrE;
1079             j_coord_offsetF  = DIM*jnrF;
1080             j_coord_offsetG  = DIM*jnrG;
1081             j_coord_offsetH  = DIM*jnrH;
1082
1083             /* load j atom coordinates */
1084             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1085                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1086                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1087                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1088                                                  &jx0,&jy0,&jz0);
1089
1090             /* Calculate displacement vector */
1091             dx00             = _mm256_sub_ps(ix0,jx0);
1092             dy00             = _mm256_sub_ps(iy0,jy0);
1093             dz00             = _mm256_sub_ps(iz0,jz0);
1094             dx10             = _mm256_sub_ps(ix1,jx0);
1095             dy10             = _mm256_sub_ps(iy1,jy0);
1096             dz10             = _mm256_sub_ps(iz1,jz0);
1097             dx20             = _mm256_sub_ps(ix2,jx0);
1098             dy20             = _mm256_sub_ps(iy2,jy0);
1099             dz20             = _mm256_sub_ps(iz2,jz0);
1100
1101             /* Calculate squared distance and things based on it */
1102             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1103             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1104             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1105
1106             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1107             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1108             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1109
1110             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1111             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1112             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1113
1114             /* Load parameters for j particles */
1115             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1116                                                                  charge+jnrC+0,charge+jnrD+0,
1117                                                                  charge+jnrE+0,charge+jnrF+0,
1118                                                                  charge+jnrG+0,charge+jnrH+0);
1119             vdwjidx0A        = 2*vdwtype[jnrA+0];
1120             vdwjidx0B        = 2*vdwtype[jnrB+0];
1121             vdwjidx0C        = 2*vdwtype[jnrC+0];
1122             vdwjidx0D        = 2*vdwtype[jnrD+0];
1123             vdwjidx0E        = 2*vdwtype[jnrE+0];
1124             vdwjidx0F        = 2*vdwtype[jnrF+0];
1125             vdwjidx0G        = 2*vdwtype[jnrG+0];
1126             vdwjidx0H        = 2*vdwtype[jnrH+0];
1127
1128             fjx0             = _mm256_setzero_ps();
1129             fjy0             = _mm256_setzero_ps();
1130             fjz0             = _mm256_setzero_ps();
1131
1132             /**************************
1133              * CALCULATE INTERACTIONS *
1134              **************************/
1135
1136             r00              = _mm256_mul_ps(rsq00,rinv00);
1137             r00              = _mm256_andnot_ps(dummy_mask,r00);
1138
1139             /* Compute parameters for interactions between i and j atoms */
1140             qq00             = _mm256_mul_ps(iq0,jq0);
1141             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1142                                             vdwioffsetptr0+vdwjidx0B,
1143                                             vdwioffsetptr0+vdwjidx0C,
1144                                             vdwioffsetptr0+vdwjidx0D,
1145                                             vdwioffsetptr0+vdwjidx0E,
1146                                             vdwioffsetptr0+vdwjidx0F,
1147                                             vdwioffsetptr0+vdwjidx0G,
1148                                             vdwioffsetptr0+vdwjidx0H,
1149                                             &c6_00,&c12_00);
1150
1151             /* EWALD ELECTROSTATICS */
1152
1153             /* Analytical PME correction */
1154             zeta2            = _mm256_mul_ps(beta2,rsq00);
1155             rinv3            = _mm256_mul_ps(rinvsq00,rinv00);
1156             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1157             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1158             felec            = _mm256_mul_ps(qq00,felec);
1159
1160             /* LENNARD-JONES DISPERSION/REPULSION */
1161
1162             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1163             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1164
1165             fscal            = _mm256_add_ps(felec,fvdw);
1166
1167             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1168
1169             /* Calculate temporary vectorial force */
1170             tx               = _mm256_mul_ps(fscal,dx00);
1171             ty               = _mm256_mul_ps(fscal,dy00);
1172             tz               = _mm256_mul_ps(fscal,dz00);
1173
1174             /* Update vectorial force */
1175             fix0             = _mm256_add_ps(fix0,tx);
1176             fiy0             = _mm256_add_ps(fiy0,ty);
1177             fiz0             = _mm256_add_ps(fiz0,tz);
1178
1179             fjx0             = _mm256_add_ps(fjx0,tx);
1180             fjy0             = _mm256_add_ps(fjy0,ty);
1181             fjz0             = _mm256_add_ps(fjz0,tz);
1182
1183             /**************************
1184              * CALCULATE INTERACTIONS *
1185              **************************/
1186
1187             r10              = _mm256_mul_ps(rsq10,rinv10);
1188             r10              = _mm256_andnot_ps(dummy_mask,r10);
1189
1190             /* Compute parameters for interactions between i and j atoms */
1191             qq10             = _mm256_mul_ps(iq1,jq0);
1192
1193             /* EWALD ELECTROSTATICS */
1194
1195             /* Analytical PME correction */
1196             zeta2            = _mm256_mul_ps(beta2,rsq10);
1197             rinv3            = _mm256_mul_ps(rinvsq10,rinv10);
1198             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1199             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1200             felec            = _mm256_mul_ps(qq10,felec);
1201
1202             fscal            = felec;
1203
1204             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1205
1206             /* Calculate temporary vectorial force */
1207             tx               = _mm256_mul_ps(fscal,dx10);
1208             ty               = _mm256_mul_ps(fscal,dy10);
1209             tz               = _mm256_mul_ps(fscal,dz10);
1210
1211             /* Update vectorial force */
1212             fix1             = _mm256_add_ps(fix1,tx);
1213             fiy1             = _mm256_add_ps(fiy1,ty);
1214             fiz1             = _mm256_add_ps(fiz1,tz);
1215
1216             fjx0             = _mm256_add_ps(fjx0,tx);
1217             fjy0             = _mm256_add_ps(fjy0,ty);
1218             fjz0             = _mm256_add_ps(fjz0,tz);
1219
1220             /**************************
1221              * CALCULATE INTERACTIONS *
1222              **************************/
1223
1224             r20              = _mm256_mul_ps(rsq20,rinv20);
1225             r20              = _mm256_andnot_ps(dummy_mask,r20);
1226
1227             /* Compute parameters for interactions between i and j atoms */
1228             qq20             = _mm256_mul_ps(iq2,jq0);
1229
1230             /* EWALD ELECTROSTATICS */
1231
1232             /* Analytical PME correction */
1233             zeta2            = _mm256_mul_ps(beta2,rsq20);
1234             rinv3            = _mm256_mul_ps(rinvsq20,rinv20);
1235             pmecorrF         = gmx_mm256_pmecorrF_ps(zeta2);
1236             felec            = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1237             felec            = _mm256_mul_ps(qq20,felec);
1238
1239             fscal            = felec;
1240
1241             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1242
1243             /* Calculate temporary vectorial force */
1244             tx               = _mm256_mul_ps(fscal,dx20);
1245             ty               = _mm256_mul_ps(fscal,dy20);
1246             tz               = _mm256_mul_ps(fscal,dz20);
1247
1248             /* Update vectorial force */
1249             fix2             = _mm256_add_ps(fix2,tx);
1250             fiy2             = _mm256_add_ps(fiy2,ty);
1251             fiz2             = _mm256_add_ps(fiz2,tz);
1252
1253             fjx0             = _mm256_add_ps(fjx0,tx);
1254             fjy0             = _mm256_add_ps(fjy0,ty);
1255             fjz0             = _mm256_add_ps(fjz0,tz);
1256
1257             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1258             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1259             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1260             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1261             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1262             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1263             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1264             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1265
1266             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1267
1268             /* Inner loop uses 181 flops */
1269         }
1270
1271         /* End of innermost loop */
1272
1273         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1274                                                  f+i_coord_offset,fshift+i_shift_offset);
1275
1276         /* Increment number of inner iterations */
1277         inneriter                  += j_index_end - j_index_start;
1278
1279         /* Outer loop uses 18 flops */
1280     }
1281
1282     /* Increment number of outer iterations */
1283     outeriter        += nri;
1284
1285     /* Update outer/inner flops */
1286
1287     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*181);
1288 }