src/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3P1_avx_256_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_double.h"
  34 #include "kernelutil_x86_avx_256_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_avx_256_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            None
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_avx_256_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  63     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  64     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  65     real             rcutoff_scalar;
  66     real             *shiftvec,*fshift,*x,*f;
  67     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  68     real             scratch[4*DIM];
  69     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  70     real *           vdwioffsetptr0;
  71     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     real *           vdwioffsetptr1;
  73     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     real *           vdwioffsetptr2;
  75     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  77     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  79     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  80     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  81     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  82     real             *charge;
  83     __m256d          dummy_mask,cutoff_mask;
  84     __m128           tmpmask0,tmpmask1;
  85     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
  86     __m256d          one     = _mm256_set1_pd(1.0);
  87     __m256d          two     = _mm256_set1_pd(2.0);
  88     x                = xx[0];
  89     f                = ff[0];
  90
  91     nri              = nlist->nri;
  92     iinr             = nlist->iinr;
  93     jindex           = nlist->jindex;
  94     jjnr             = nlist->jjnr;
  95     shiftidx         = nlist->shift;
  96     gid              = nlist->gid;
  97     shiftvec         = fr->shift_vec[0];
  98     fshift           = fr->fshift[0];
  99     facel            = _mm256_set1_pd(fr->epsfac);
 100     charge           = mdatoms->chargeA;
 101     krf              = _mm256_set1_pd(fr->ic->k_rf);
 102     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 103     crf              = _mm256_set1_pd(fr->ic->c_rf);
 104
 105     /* Setup water-specific parameters */
 106     inr              = nlist->iinr[0];
 107     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 108     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 109     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 110
 111     /* Avoid stupid compiler warnings */
 112     jnrA = jnrB = jnrC = jnrD = 0;
 113     j_coord_offsetA = 0;
 114     j_coord_offsetB = 0;
 115     j_coord_offsetC = 0;
 116     j_coord_offsetD = 0;
 117
 118     outeriter        = 0;
 119     inneriter        = 0;
 120
 121     for(iidx=0;iidx<4*DIM;iidx++)
 122     {
 123         scratch[iidx] = 0.0;
 124     }
 125
 126     /* Start outer loop over neighborlists */
 127     for(iidx=0; iidx<nri; iidx++)
 128     {
 129         /* Load shift vector for this list */
 130         i_shift_offset   = DIM*shiftidx[iidx];
 131
 132         /* Load limits for loop over neighbors */
 133         j_index_start    = jindex[iidx];
 134         j_index_end      = jindex[iidx+1];
 135
 136         /* Get outer coordinate index */
 137         inr              = iinr[iidx];
 138         i_coord_offset   = DIM*inr;
 139
 140         /* Load i particle coords and add shift vector */
 141         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 142                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 143
 144         fix0             = _mm256_setzero_pd();
 145         fiy0             = _mm256_setzero_pd();
 146         fiz0             = _mm256_setzero_pd();
 147         fix1             = _mm256_setzero_pd();
 148         fiy1             = _mm256_setzero_pd();
 149         fiz1             = _mm256_setzero_pd();
 150         fix2             = _mm256_setzero_pd();
 151         fiy2             = _mm256_setzero_pd();
 152         fiz2             = _mm256_setzero_pd();
 153
 154         /* Reset potential sums */
 155         velecsum         = _mm256_setzero_pd();
 156
 157         /* Start inner kernel loop */
 158         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 159         {
 160
 161             /* Get j neighbor index, and coordinate index */
 162             jnrA             = jjnr[jidx];
 163             jnrB             = jjnr[jidx+1];
 164             jnrC             = jjnr[jidx+2];
 165             jnrD             = jjnr[jidx+3];
 166             j_coord_offsetA  = DIM*jnrA;
 167             j_coord_offsetB  = DIM*jnrB;
 168             j_coord_offsetC  = DIM*jnrC;
 169             j_coord_offsetD  = DIM*jnrD;
 170
 171             /* load j atom coordinates */
 172             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 173                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 174                                                  &jx0,&jy0,&jz0);
 175
 176             /* Calculate displacement vector */
 177             dx00             = _mm256_sub_pd(ix0,jx0);
 178             dy00             = _mm256_sub_pd(iy0,jy0);
 179             dz00             = _mm256_sub_pd(iz0,jz0);
 180             dx10             = _mm256_sub_pd(ix1,jx0);
 181             dy10             = _mm256_sub_pd(iy1,jy0);
 182             dz10             = _mm256_sub_pd(iz1,jz0);
 183             dx20             = _mm256_sub_pd(ix2,jx0);
 184             dy20             = _mm256_sub_pd(iy2,jy0);
 185             dz20             = _mm256_sub_pd(iz2,jz0);
 186
 187             /* Calculate squared distance and things based on it */
 188             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 189             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 190             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 191
 192             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 193             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 194             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 195
 196             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 197             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 198             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 199
 200             /* Load parameters for j particles */
 201             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 202                                                                  charge+jnrC+0,charge+jnrD+0);
 203
 204             fjx0             = _mm256_setzero_pd();
 205             fjy0             = _mm256_setzero_pd();
 206             fjz0             = _mm256_setzero_pd();
 207
 208             /**************************
 209              * CALCULATE INTERACTIONS *
 210              **************************/
 211
 212             /* Compute parameters for interactions between i and j atoms */
 213             qq00             = _mm256_mul_pd(iq0,jq0);
 214
 215             /* REACTION-FIELD ELECTROSTATICS */
 216             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 217             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 218
 219             /* Update potential sum for this i atom from the interaction with this j atom. */
 220             velecsum         = _mm256_add_pd(velecsum,velec);
 221
 222             fscal            = felec;
 223
 224             /* Calculate temporary vectorial force */
 225             tx               = _mm256_mul_pd(fscal,dx00);
 226             ty               = _mm256_mul_pd(fscal,dy00);
 227             tz               = _mm256_mul_pd(fscal,dz00);
 228
 229             /* Update vectorial force */
 230             fix0             = _mm256_add_pd(fix0,tx);
 231             fiy0             = _mm256_add_pd(fiy0,ty);
 232             fiz0             = _mm256_add_pd(fiz0,tz);
 233
 234             fjx0             = _mm256_add_pd(fjx0,tx);
 235             fjy0             = _mm256_add_pd(fjy0,ty);
 236             fjz0             = _mm256_add_pd(fjz0,tz);
 237
 238             /**************************
 239              * CALCULATE INTERACTIONS *
 240              **************************/
 241
 242             /* Compute parameters for interactions between i and j atoms */
 243             qq10             = _mm256_mul_pd(iq1,jq0);
 244
 245             /* REACTION-FIELD ELECTROSTATICS */
 246             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 247             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 248
 249             /* Update potential sum for this i atom from the interaction with this j atom. */
 250             velecsum         = _mm256_add_pd(velecsum,velec);
 251
 252             fscal            = felec;
 253
 254             /* Calculate temporary vectorial force */
 255             tx               = _mm256_mul_pd(fscal,dx10);
 256             ty               = _mm256_mul_pd(fscal,dy10);
 257             tz               = _mm256_mul_pd(fscal,dz10);
 258
 259             /* Update vectorial force */
 260             fix1             = _mm256_add_pd(fix1,tx);
 261             fiy1             = _mm256_add_pd(fiy1,ty);
 262             fiz1             = _mm256_add_pd(fiz1,tz);
 263
 264             fjx0             = _mm256_add_pd(fjx0,tx);
 265             fjy0             = _mm256_add_pd(fjy0,ty);
 266             fjz0             = _mm256_add_pd(fjz0,tz);
 267
 268             /**************************
 269              * CALCULATE INTERACTIONS *
 270              **************************/
 271
 272             /* Compute parameters for interactions between i and j atoms */
 273             qq20             = _mm256_mul_pd(iq2,jq0);
 274
 275             /* REACTION-FIELD ELECTROSTATICS */
 276             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 277             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 278
 279             /* Update potential sum for this i atom from the interaction with this j atom. */
 280             velecsum         = _mm256_add_pd(velecsum,velec);
 281
 282             fscal            = felec;
 283
 284             /* Calculate temporary vectorial force */
 285             tx               = _mm256_mul_pd(fscal,dx20);
 286             ty               = _mm256_mul_pd(fscal,dy20);
 287             tz               = _mm256_mul_pd(fscal,dz20);
 288
 289             /* Update vectorial force */
 290             fix2             = _mm256_add_pd(fix2,tx);
 291             fiy2             = _mm256_add_pd(fiy2,ty);
 292             fiz2             = _mm256_add_pd(fiz2,tz);
 293
 294             fjx0             = _mm256_add_pd(fjx0,tx);
 295             fjy0             = _mm256_add_pd(fjy0,ty);
 296             fjz0             = _mm256_add_pd(fjz0,tz);
 297
 298             fjptrA             = f+j_coord_offsetA;
 299             fjptrB             = f+j_coord_offsetB;
 300             fjptrC             = f+j_coord_offsetC;
 301             fjptrD             = f+j_coord_offsetD;
 302
 303             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 304
 305             /* Inner loop uses 99 flops */
 306         }
 307
 308         if(jidx<j_index_end)
 309         {
 310
 311             /* Get j neighbor index, and coordinate index */
 312             jnrlistA         = jjnr[jidx];
 313             jnrlistB         = jjnr[jidx+1];
 314             jnrlistC         = jjnr[jidx+2];
 315             jnrlistD         = jjnr[jidx+3];
 316             /* Sign of each element will be negative for non-real atoms.
 317              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 318              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 319              */
 320             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 321
 322             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 323             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 324             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 325
 326             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 327             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 328             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 329             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 330             j_coord_offsetA  = DIM*jnrA;
 331             j_coord_offsetB  = DIM*jnrB;
 332             j_coord_offsetC  = DIM*jnrC;
 333             j_coord_offsetD  = DIM*jnrD;
 334
 335             /* load j atom coordinates */
 336             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 337                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 338                                                  &jx0,&jy0,&jz0);
 339
 340             /* Calculate displacement vector */
 341             dx00             = _mm256_sub_pd(ix0,jx0);
 342             dy00             = _mm256_sub_pd(iy0,jy0);
 343             dz00             = _mm256_sub_pd(iz0,jz0);
 344             dx10             = _mm256_sub_pd(ix1,jx0);
 345             dy10             = _mm256_sub_pd(iy1,jy0);
 346             dz10             = _mm256_sub_pd(iz1,jz0);
 347             dx20             = _mm256_sub_pd(ix2,jx0);
 348             dy20             = _mm256_sub_pd(iy2,jy0);
 349             dz20             = _mm256_sub_pd(iz2,jz0);
 350
 351             /* Calculate squared distance and things based on it */
 352             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 353             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 354             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 355
 356             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 357             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 358             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 359
 360             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 361             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 362             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 363
 364             /* Load parameters for j particles */
 365             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 366                                                                  charge+jnrC+0,charge+jnrD+0);
 367
 368             fjx0             = _mm256_setzero_pd();
 369             fjy0             = _mm256_setzero_pd();
 370             fjz0             = _mm256_setzero_pd();
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             /* Compute parameters for interactions between i and j atoms */
 377             qq00             = _mm256_mul_pd(iq0,jq0);
 378
 379             /* REACTION-FIELD ELECTROSTATICS */
 380             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 381             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 382
 383             /* Update potential sum for this i atom from the interaction with this j atom. */
 384             velec            = _mm256_andnot_pd(dummy_mask,velec);
 385             velecsum         = _mm256_add_pd(velecsum,velec);
 386
 387             fscal            = felec;
 388
 389             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 390
 391             /* Calculate temporary vectorial force */
 392             tx               = _mm256_mul_pd(fscal,dx00);
 393             ty               = _mm256_mul_pd(fscal,dy00);
 394             tz               = _mm256_mul_pd(fscal,dz00);
 395
 396             /* Update vectorial force */
 397             fix0             = _mm256_add_pd(fix0,tx);
 398             fiy0             = _mm256_add_pd(fiy0,ty);
 399             fiz0             = _mm256_add_pd(fiz0,tz);
 400
 401             fjx0             = _mm256_add_pd(fjx0,tx);
 402             fjy0             = _mm256_add_pd(fjy0,ty);
 403             fjz0             = _mm256_add_pd(fjz0,tz);
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             /* Compute parameters for interactions between i and j atoms */
 410             qq10             = _mm256_mul_pd(iq1,jq0);
 411
 412             /* REACTION-FIELD ELECTROSTATICS */
 413             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 414             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 415
 416             /* Update potential sum for this i atom from the interaction with this j atom. */
 417             velec            = _mm256_andnot_pd(dummy_mask,velec);
 418             velecsum         = _mm256_add_pd(velecsum,velec);
 419
 420             fscal            = felec;
 421
 422             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 423
 424             /* Calculate temporary vectorial force */
 425             tx               = _mm256_mul_pd(fscal,dx10);
 426             ty               = _mm256_mul_pd(fscal,dy10);
 427             tz               = _mm256_mul_pd(fscal,dz10);
 428
 429             /* Update vectorial force */
 430             fix1             = _mm256_add_pd(fix1,tx);
 431             fiy1             = _mm256_add_pd(fiy1,ty);
 432             fiz1             = _mm256_add_pd(fiz1,tz);
 433
 434             fjx0             = _mm256_add_pd(fjx0,tx);
 435             fjy0             = _mm256_add_pd(fjy0,ty);
 436             fjz0             = _mm256_add_pd(fjz0,tz);
 437
 438             /**************************
 439              * CALCULATE INTERACTIONS *
 440              **************************/
 441
 442             /* Compute parameters for interactions between i and j atoms */
 443             qq20             = _mm256_mul_pd(iq2,jq0);
 444
 445             /* REACTION-FIELD ELECTROSTATICS */
 446             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 447             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 448
 449             /* Update potential sum for this i atom from the interaction with this j atom. */
 450             velec            = _mm256_andnot_pd(dummy_mask,velec);
 451             velecsum         = _mm256_add_pd(velecsum,velec);
 452
 453             fscal            = felec;
 454
 455             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 456
 457             /* Calculate temporary vectorial force */
 458             tx               = _mm256_mul_pd(fscal,dx20);
 459             ty               = _mm256_mul_pd(fscal,dy20);
 460             tz               = _mm256_mul_pd(fscal,dz20);
 461
 462             /* Update vectorial force */
 463             fix2             = _mm256_add_pd(fix2,tx);
 464             fiy2             = _mm256_add_pd(fiy2,ty);
 465             fiz2             = _mm256_add_pd(fiz2,tz);
 466
 467             fjx0             = _mm256_add_pd(fjx0,tx);
 468             fjy0             = _mm256_add_pd(fjy0,ty);
 469             fjz0             = _mm256_add_pd(fjz0,tz);
 470
 471             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 472             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 473             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 474             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 475
 476             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 477
 478             /* Inner loop uses 99 flops */
 479         }
 480
 481         /* End of innermost loop */
 482
 483         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 484                                                  f+i_coord_offset,fshift+i_shift_offset);
 485
 486         ggid                        = gid[iidx];
 487         /* Update potential energies */
 488         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 489
 490         /* Increment number of inner iterations */
 491         inneriter                  += j_index_end - j_index_start;
 492
 493         /* Outer loop uses 19 flops */
 494     }
 495
 496     /* Increment number of outer iterations */
 497     outeriter        += nri;
 498
 499     /* Update outer/inner flops */
 500
 501     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*99);
 502 }
 503 /*
 504  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_F_avx_256_double
 505  * Electrostatics interaction: ReactionField
 506  * VdW interaction:            None
 507  * Geometry:                   Water3-Particle
 508  * Calculate force/pot:        Force
 509  */
 510 void
 511 nb_kernel_ElecRF_VdwNone_GeomW3P1_F_avx_256_double
 512                     (t_nblist * gmx_restrict                nlist,
 513                      rvec * gmx_restrict                    xx,
 514                      rvec * gmx_restrict                    ff,
 515                      t_forcerec * gmx_restrict              fr,
 516                      t_mdatoms * gmx_restrict               mdatoms,
 517                      nb_kernel_data_t * gmx_restrict        kernel_data,
 518                      t_nrnb * gmx_restrict                  nrnb)
 519 {
 520     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 521      * just 0 for non-waters.
 522      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 523      * jnr indices corresponding to data put in the four positions in the SIMD register.
 524      */
 525     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 526     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 527     int              jnrA,jnrB,jnrC,jnrD;
 528     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 529     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 530     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 531     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 532     real             rcutoff_scalar;
 533     real             *shiftvec,*fshift,*x,*f;
 534     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 535     real             scratch[4*DIM];
 536     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 537     real *           vdwioffsetptr0;
 538     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 539     real *           vdwioffsetptr1;
 540     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 541     real *           vdwioffsetptr2;
 542     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 543     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 544     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 545     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 546     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 547     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 548     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 549     real             *charge;
 550     __m256d          dummy_mask,cutoff_mask;
 551     __m128           tmpmask0,tmpmask1;
 552     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 553     __m256d          one     = _mm256_set1_pd(1.0);
 554     __m256d          two     = _mm256_set1_pd(2.0);
 555     x                = xx[0];
 556     f                = ff[0];
 557
 558     nri              = nlist->nri;
 559     iinr             = nlist->iinr;
 560     jindex           = nlist->jindex;
 561     jjnr             = nlist->jjnr;
 562     shiftidx         = nlist->shift;
 563     gid              = nlist->gid;
 564     shiftvec         = fr->shift_vec[0];
 565     fshift           = fr->fshift[0];
 566     facel            = _mm256_set1_pd(fr->epsfac);
 567     charge           = mdatoms->chargeA;
 568     krf              = _mm256_set1_pd(fr->ic->k_rf);
 569     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 570     crf              = _mm256_set1_pd(fr->ic->c_rf);
 571
 572     /* Setup water-specific parameters */
 573     inr              = nlist->iinr[0];
 574     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 575     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 576     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 577
 578     /* Avoid stupid compiler warnings */
 579     jnrA = jnrB = jnrC = jnrD = 0;
 580     j_coord_offsetA = 0;
 581     j_coord_offsetB = 0;
 582     j_coord_offsetC = 0;
 583     j_coord_offsetD = 0;
 584
 585     outeriter        = 0;
 586     inneriter        = 0;
 587
 588     for(iidx=0;iidx<4*DIM;iidx++)
 589     {
 590         scratch[iidx] = 0.0;
 591     }
 592
 593     /* Start outer loop over neighborlists */
 594     for(iidx=0; iidx<nri; iidx++)
 595     {
 596         /* Load shift vector for this list */
 597         i_shift_offset   = DIM*shiftidx[iidx];
 598
 599         /* Load limits for loop over neighbors */
 600         j_index_start    = jindex[iidx];
 601         j_index_end      = jindex[iidx+1];
 602
 603         /* Get outer coordinate index */
 604         inr              = iinr[iidx];
 605         i_coord_offset   = DIM*inr;
 606
 607         /* Load i particle coords and add shift vector */
 608         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 609                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 610
 611         fix0             = _mm256_setzero_pd();
 612         fiy0             = _mm256_setzero_pd();
 613         fiz0             = _mm256_setzero_pd();
 614         fix1             = _mm256_setzero_pd();
 615         fiy1             = _mm256_setzero_pd();
 616         fiz1             = _mm256_setzero_pd();
 617         fix2             = _mm256_setzero_pd();
 618         fiy2             = _mm256_setzero_pd();
 619         fiz2             = _mm256_setzero_pd();
 620
 621         /* Start inner kernel loop */
 622         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 623         {
 624
 625             /* Get j neighbor index, and coordinate index */
 626             jnrA             = jjnr[jidx];
 627             jnrB             = jjnr[jidx+1];
 628             jnrC             = jjnr[jidx+2];
 629             jnrD             = jjnr[jidx+3];
 630             j_coord_offsetA  = DIM*jnrA;
 631             j_coord_offsetB  = DIM*jnrB;
 632             j_coord_offsetC  = DIM*jnrC;
 633             j_coord_offsetD  = DIM*jnrD;
 634
 635             /* load j atom coordinates */
 636             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 637                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 638                                                  &jx0,&jy0,&jz0);
 639
 640             /* Calculate displacement vector */
 641             dx00             = _mm256_sub_pd(ix0,jx0);
 642             dy00             = _mm256_sub_pd(iy0,jy0);
 643             dz00             = _mm256_sub_pd(iz0,jz0);
 644             dx10             = _mm256_sub_pd(ix1,jx0);
 645             dy10             = _mm256_sub_pd(iy1,jy0);
 646             dz10             = _mm256_sub_pd(iz1,jz0);
 647             dx20             = _mm256_sub_pd(ix2,jx0);
 648             dy20             = _mm256_sub_pd(iy2,jy0);
 649             dz20             = _mm256_sub_pd(iz2,jz0);
 650
 651             /* Calculate squared distance and things based on it */
 652             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 653             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 654             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 655
 656             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 657             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 658             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 659
 660             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 661             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 662             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 663
 664             /* Load parameters for j particles */
 665             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 666                                                                  charge+jnrC+0,charge+jnrD+0);
 667
 668             fjx0             = _mm256_setzero_pd();
 669             fjy0             = _mm256_setzero_pd();
 670             fjz0             = _mm256_setzero_pd();
 671
 672             /**************************
 673              * CALCULATE INTERACTIONS *
 674              **************************/
 675
 676             /* Compute parameters for interactions between i and j atoms */
 677             qq00             = _mm256_mul_pd(iq0,jq0);
 678
 679             /* REACTION-FIELD ELECTROSTATICS */
 680             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 681
 682             fscal            = felec;
 683
 684             /* Calculate temporary vectorial force */
 685             tx               = _mm256_mul_pd(fscal,dx00);
 686             ty               = _mm256_mul_pd(fscal,dy00);
 687             tz               = _mm256_mul_pd(fscal,dz00);
 688
 689             /* Update vectorial force */
 690             fix0             = _mm256_add_pd(fix0,tx);
 691             fiy0             = _mm256_add_pd(fiy0,ty);
 692             fiz0             = _mm256_add_pd(fiz0,tz);
 693
 694             fjx0             = _mm256_add_pd(fjx0,tx);
 695             fjy0             = _mm256_add_pd(fjy0,ty);
 696             fjz0             = _mm256_add_pd(fjz0,tz);
 697
 698             /**************************
 699              * CALCULATE INTERACTIONS *
 700              **************************/
 701
 702             /* Compute parameters for interactions between i and j atoms */
 703             qq10             = _mm256_mul_pd(iq1,jq0);
 704
 705             /* REACTION-FIELD ELECTROSTATICS */
 706             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 707
 708             fscal            = felec;
 709
 710             /* Calculate temporary vectorial force */
 711             tx               = _mm256_mul_pd(fscal,dx10);
 712             ty               = _mm256_mul_pd(fscal,dy10);
 713             tz               = _mm256_mul_pd(fscal,dz10);
 714
 715             /* Update vectorial force */
 716             fix1             = _mm256_add_pd(fix1,tx);
 717             fiy1             = _mm256_add_pd(fiy1,ty);
 718             fiz1             = _mm256_add_pd(fiz1,tz);
 719
 720             fjx0             = _mm256_add_pd(fjx0,tx);
 721             fjy0             = _mm256_add_pd(fjy0,ty);
 722             fjz0             = _mm256_add_pd(fjz0,tz);
 723
 724             /**************************
 725              * CALCULATE INTERACTIONS *
 726              **************************/
 727
 728             /* Compute parameters for interactions between i and j atoms */
 729             qq20             = _mm256_mul_pd(iq2,jq0);
 730
 731             /* REACTION-FIELD ELECTROSTATICS */
 732             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 733
 734             fscal            = felec;
 735
 736             /* Calculate temporary vectorial force */
 737             tx               = _mm256_mul_pd(fscal,dx20);
 738             ty               = _mm256_mul_pd(fscal,dy20);
 739             tz               = _mm256_mul_pd(fscal,dz20);
 740
 741             /* Update vectorial force */
 742             fix2             = _mm256_add_pd(fix2,tx);
 743             fiy2             = _mm256_add_pd(fiy2,ty);
 744             fiz2             = _mm256_add_pd(fiz2,tz);
 745
 746             fjx0             = _mm256_add_pd(fjx0,tx);
 747             fjy0             = _mm256_add_pd(fjy0,ty);
 748             fjz0             = _mm256_add_pd(fjz0,tz);
 749
 750             fjptrA             = f+j_coord_offsetA;
 751             fjptrB             = f+j_coord_offsetB;
 752             fjptrC             = f+j_coord_offsetC;
 753             fjptrD             = f+j_coord_offsetD;
 754
 755             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 756
 757             /* Inner loop uses 84 flops */
 758         }
 759
 760         if(jidx<j_index_end)
 761         {
 762
 763             /* Get j neighbor index, and coordinate index */
 764             jnrlistA         = jjnr[jidx];
 765             jnrlistB         = jjnr[jidx+1];
 766             jnrlistC         = jjnr[jidx+2];
 767             jnrlistD         = jjnr[jidx+3];
 768             /* Sign of each element will be negative for non-real atoms.
 769              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 770              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 771              */
 772             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 773
 774             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 775             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 776             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 777
 778             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 779             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 780             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 781             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 782             j_coord_offsetA  = DIM*jnrA;
 783             j_coord_offsetB  = DIM*jnrB;
 784             j_coord_offsetC  = DIM*jnrC;
 785             j_coord_offsetD  = DIM*jnrD;
 786
 787             /* load j atom coordinates */
 788             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 789                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 790                                                  &jx0,&jy0,&jz0);
 791
 792             /* Calculate displacement vector */
 793             dx00             = _mm256_sub_pd(ix0,jx0);
 794             dy00             = _mm256_sub_pd(iy0,jy0);
 795             dz00             = _mm256_sub_pd(iz0,jz0);
 796             dx10             = _mm256_sub_pd(ix1,jx0);
 797             dy10             = _mm256_sub_pd(iy1,jy0);
 798             dz10             = _mm256_sub_pd(iz1,jz0);
 799             dx20             = _mm256_sub_pd(ix2,jx0);
 800             dy20             = _mm256_sub_pd(iy2,jy0);
 801             dz20             = _mm256_sub_pd(iz2,jz0);
 802
 803             /* Calculate squared distance and things based on it */
 804             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 805             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 806             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 807
 808             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 809             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 810             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 811
 812             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 813             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 814             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 815
 816             /* Load parameters for j particles */
 817             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 818                                                                  charge+jnrC+0,charge+jnrD+0);
 819
 820             fjx0             = _mm256_setzero_pd();
 821             fjy0             = _mm256_setzero_pd();
 822             fjz0             = _mm256_setzero_pd();
 823
 824             /**************************
 825              * CALCULATE INTERACTIONS *
 826              **************************/
 827
 828             /* Compute parameters for interactions between i and j atoms */
 829             qq00             = _mm256_mul_pd(iq0,jq0);
 830
 831             /* REACTION-FIELD ELECTROSTATICS */
 832             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 833
 834             fscal            = felec;
 835
 836             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 837
 838             /* Calculate temporary vectorial force */
 839             tx               = _mm256_mul_pd(fscal,dx00);
 840             ty               = _mm256_mul_pd(fscal,dy00);
 841             tz               = _mm256_mul_pd(fscal,dz00);
 842
 843             /* Update vectorial force */
 844             fix0             = _mm256_add_pd(fix0,tx);
 845             fiy0             = _mm256_add_pd(fiy0,ty);
 846             fiz0             = _mm256_add_pd(fiz0,tz);
 847
 848             fjx0             = _mm256_add_pd(fjx0,tx);
 849             fjy0             = _mm256_add_pd(fjy0,ty);
 850             fjz0             = _mm256_add_pd(fjz0,tz);
 851
 852             /**************************
 853              * CALCULATE INTERACTIONS *
 854              **************************/
 855
 856             /* Compute parameters for interactions between i and j atoms */
 857             qq10             = _mm256_mul_pd(iq1,jq0);
 858
 859             /* REACTION-FIELD ELECTROSTATICS */
 860             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 861
 862             fscal            = felec;
 863
 864             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 865
 866             /* Calculate temporary vectorial force */
 867             tx               = _mm256_mul_pd(fscal,dx10);
 868             ty               = _mm256_mul_pd(fscal,dy10);
 869             tz               = _mm256_mul_pd(fscal,dz10);
 870
 871             /* Update vectorial force */
 872             fix1             = _mm256_add_pd(fix1,tx);
 873             fiy1             = _mm256_add_pd(fiy1,ty);
 874             fiz1             = _mm256_add_pd(fiz1,tz);
 875
 876             fjx0             = _mm256_add_pd(fjx0,tx);
 877             fjy0             = _mm256_add_pd(fjy0,ty);
 878             fjz0             = _mm256_add_pd(fjz0,tz);
 879
 880             /**************************
 881              * CALCULATE INTERACTIONS *
 882              **************************/
 883
 884             /* Compute parameters for interactions between i and j atoms */
 885             qq20             = _mm256_mul_pd(iq2,jq0);
 886
 887             /* REACTION-FIELD ELECTROSTATICS */
 888             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 889
 890             fscal            = felec;
 891
 892             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 893
 894             /* Calculate temporary vectorial force */
 895             tx               = _mm256_mul_pd(fscal,dx20);
 896             ty               = _mm256_mul_pd(fscal,dy20);
 897             tz               = _mm256_mul_pd(fscal,dz20);
 898
 899             /* Update vectorial force */
 900             fix2             = _mm256_add_pd(fix2,tx);
 901             fiy2             = _mm256_add_pd(fiy2,ty);
 902             fiz2             = _mm256_add_pd(fiz2,tz);
 903
 904             fjx0             = _mm256_add_pd(fjx0,tx);
 905             fjy0             = _mm256_add_pd(fjy0,ty);
 906             fjz0             = _mm256_add_pd(fjz0,tz);
 907
 908             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 909             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 910             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 911             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 912
 913             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 914
 915             /* Inner loop uses 84 flops */
 916         }
 917
 918         /* End of innermost loop */
 919
 920         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 921                                                  f+i_coord_offset,fshift+i_shift_offset);
 922
 923         /* Increment number of inner iterations */
 924         inneriter                  += j_index_end - j_index_start;
 925
 926         /* Outer loop uses 18 flops */
 927     }
 928
 929     /* Increment number of outer iterations */
 930     outeriter        += nri;
 931
 932     /* Update outer/inner flops */
 933
 934     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*84);
 935 }