src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomW3P1_avx_256_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  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_double 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 "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_double.h"
  50 #include "kernelutil_x86_avx_256_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_avx_256_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            None
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_avx_256_double
  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 refer to j loop unrolling done with AVX, e.g. for the four 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              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  79     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  84     real             scratch[4*DIM];
  85     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     real *           vdwioffsetptr1;
  89     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  90     real *           vdwioffsetptr2;
  91     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  92     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  93     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  94     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  96     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  97     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  98     real             *charge;
  99     __m256d          dummy_mask,cutoff_mask;
 100     __m128           tmpmask0,tmpmask1;
 101     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 102     __m256d          one     = _mm256_set1_pd(1.0);
 103     __m256d          two     = _mm256_set1_pd(2.0);
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     facel            = _mm256_set1_pd(fr->epsfac);
 116     charge           = mdatoms->chargeA;
 117     krf              = _mm256_set1_pd(fr->ic->k_rf);
 118     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 119     crf              = _mm256_set1_pd(fr->ic->c_rf);
 120
 121     /* Setup water-specific parameters */
 122     inr              = nlist->iinr[0];
 123     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 124     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 125     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 126
 127     /* Avoid stupid compiler warnings */
 128     jnrA = jnrB = jnrC = jnrD = 0;
 129     j_coord_offsetA = 0;
 130     j_coord_offsetB = 0;
 131     j_coord_offsetC = 0;
 132     j_coord_offsetD = 0;
 133
 134     outeriter        = 0;
 135     inneriter        = 0;
 136
 137     for(iidx=0;iidx<4*DIM;iidx++)
 138     {
 139         scratch[iidx] = 0.0;
 140     }
 141
 142     /* Start outer loop over neighborlists */
 143     for(iidx=0; iidx<nri; iidx++)
 144     {
 145         /* Load shift vector for this list */
 146         i_shift_offset   = DIM*shiftidx[iidx];
 147
 148         /* Load limits for loop over neighbors */
 149         j_index_start    = jindex[iidx];
 150         j_index_end      = jindex[iidx+1];
 151
 152         /* Get outer coordinate index */
 153         inr              = iinr[iidx];
 154         i_coord_offset   = DIM*inr;
 155
 156         /* Load i particle coords and add shift vector */
 157         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 158                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 159
 160         fix0             = _mm256_setzero_pd();
 161         fiy0             = _mm256_setzero_pd();
 162         fiz0             = _mm256_setzero_pd();
 163         fix1             = _mm256_setzero_pd();
 164         fiy1             = _mm256_setzero_pd();
 165         fiz1             = _mm256_setzero_pd();
 166         fix2             = _mm256_setzero_pd();
 167         fiy2             = _mm256_setzero_pd();
 168         fiz2             = _mm256_setzero_pd();
 169
 170         /* Reset potential sums */
 171         velecsum         = _mm256_setzero_pd();
 172
 173         /* Start inner kernel loop */
 174         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 175         {
 176
 177             /* Get j neighbor index, and coordinate index */
 178             jnrA             = jjnr[jidx];
 179             jnrB             = jjnr[jidx+1];
 180             jnrC             = jjnr[jidx+2];
 181             jnrD             = jjnr[jidx+3];
 182             j_coord_offsetA  = DIM*jnrA;
 183             j_coord_offsetB  = DIM*jnrB;
 184             j_coord_offsetC  = DIM*jnrC;
 185             j_coord_offsetD  = DIM*jnrD;
 186
 187             /* load j atom coordinates */
 188             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 189                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 190                                                  &jx0,&jy0,&jz0);
 191
 192             /* Calculate displacement vector */
 193             dx00             = _mm256_sub_pd(ix0,jx0);
 194             dy00             = _mm256_sub_pd(iy0,jy0);
 195             dz00             = _mm256_sub_pd(iz0,jz0);
 196             dx10             = _mm256_sub_pd(ix1,jx0);
 197             dy10             = _mm256_sub_pd(iy1,jy0);
 198             dz10             = _mm256_sub_pd(iz1,jz0);
 199             dx20             = _mm256_sub_pd(ix2,jx0);
 200             dy20             = _mm256_sub_pd(iy2,jy0);
 201             dz20             = _mm256_sub_pd(iz2,jz0);
 202
 203             /* Calculate squared distance and things based on it */
 204             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 205             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 206             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 207
 208             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 209             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 210             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 211
 212             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 213             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 214             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 215
 216             /* Load parameters for j particles */
 217             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 218                                                                  charge+jnrC+0,charge+jnrD+0);
 219
 220             fjx0             = _mm256_setzero_pd();
 221             fjy0             = _mm256_setzero_pd();
 222             fjz0             = _mm256_setzero_pd();
 223
 224             /**************************
 225              * CALCULATE INTERACTIONS *
 226              **************************/
 227
 228             /* Compute parameters for interactions between i and j atoms */
 229             qq00             = _mm256_mul_pd(iq0,jq0);
 230
 231             /* REACTION-FIELD ELECTROSTATICS */
 232             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 233             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 234
 235             /* Update potential sum for this i atom from the interaction with this j atom. */
 236             velecsum         = _mm256_add_pd(velecsum,velec);
 237
 238             fscal            = felec;
 239
 240             /* Calculate temporary vectorial force */
 241             tx               = _mm256_mul_pd(fscal,dx00);
 242             ty               = _mm256_mul_pd(fscal,dy00);
 243             tz               = _mm256_mul_pd(fscal,dz00);
 244
 245             /* Update vectorial force */
 246             fix0             = _mm256_add_pd(fix0,tx);
 247             fiy0             = _mm256_add_pd(fiy0,ty);
 248             fiz0             = _mm256_add_pd(fiz0,tz);
 249
 250             fjx0             = _mm256_add_pd(fjx0,tx);
 251             fjy0             = _mm256_add_pd(fjy0,ty);
 252             fjz0             = _mm256_add_pd(fjz0,tz);
 253
 254             /**************************
 255              * CALCULATE INTERACTIONS *
 256              **************************/
 257
 258             /* Compute parameters for interactions between i and j atoms */
 259             qq10             = _mm256_mul_pd(iq1,jq0);
 260
 261             /* REACTION-FIELD ELECTROSTATICS */
 262             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 263             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 264
 265             /* Update potential sum for this i atom from the interaction with this j atom. */
 266             velecsum         = _mm256_add_pd(velecsum,velec);
 267
 268             fscal            = felec;
 269
 270             /* Calculate temporary vectorial force */
 271             tx               = _mm256_mul_pd(fscal,dx10);
 272             ty               = _mm256_mul_pd(fscal,dy10);
 273             tz               = _mm256_mul_pd(fscal,dz10);
 274
 275             /* Update vectorial force */
 276             fix1             = _mm256_add_pd(fix1,tx);
 277             fiy1             = _mm256_add_pd(fiy1,ty);
 278             fiz1             = _mm256_add_pd(fiz1,tz);
 279
 280             fjx0             = _mm256_add_pd(fjx0,tx);
 281             fjy0             = _mm256_add_pd(fjy0,ty);
 282             fjz0             = _mm256_add_pd(fjz0,tz);
 283
 284             /**************************
 285              * CALCULATE INTERACTIONS *
 286              **************************/
 287
 288             /* Compute parameters for interactions between i and j atoms */
 289             qq20             = _mm256_mul_pd(iq2,jq0);
 290
 291             /* REACTION-FIELD ELECTROSTATICS */
 292             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 293             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 294
 295             /* Update potential sum for this i atom from the interaction with this j atom. */
 296             velecsum         = _mm256_add_pd(velecsum,velec);
 297
 298             fscal            = felec;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = _mm256_mul_pd(fscal,dx20);
 302             ty               = _mm256_mul_pd(fscal,dy20);
 303             tz               = _mm256_mul_pd(fscal,dz20);
 304
 305             /* Update vectorial force */
 306             fix2             = _mm256_add_pd(fix2,tx);
 307             fiy2             = _mm256_add_pd(fiy2,ty);
 308             fiz2             = _mm256_add_pd(fiz2,tz);
 309
 310             fjx0             = _mm256_add_pd(fjx0,tx);
 311             fjy0             = _mm256_add_pd(fjy0,ty);
 312             fjz0             = _mm256_add_pd(fjz0,tz);
 313
 314             fjptrA             = f+j_coord_offsetA;
 315             fjptrB             = f+j_coord_offsetB;
 316             fjptrC             = f+j_coord_offsetC;
 317             fjptrD             = f+j_coord_offsetD;
 318
 319             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 320
 321             /* Inner loop uses 99 flops */
 322         }
 323
 324         if(jidx<j_index_end)
 325         {
 326
 327             /* Get j neighbor index, and coordinate index */
 328             jnrlistA         = jjnr[jidx];
 329             jnrlistB         = jjnr[jidx+1];
 330             jnrlistC         = jjnr[jidx+2];
 331             jnrlistD         = jjnr[jidx+3];
 332             /* Sign of each element will be negative for non-real atoms.
 333              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 334              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 335              */
 336             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 337
 338             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 339             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 340             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 341
 342             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 343             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 344             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 345             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 346             j_coord_offsetA  = DIM*jnrA;
 347             j_coord_offsetB  = DIM*jnrB;
 348             j_coord_offsetC  = DIM*jnrC;
 349             j_coord_offsetD  = DIM*jnrD;
 350
 351             /* load j atom coordinates */
 352             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 353                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 354                                                  &jx0,&jy0,&jz0);
 355
 356             /* Calculate displacement vector */
 357             dx00             = _mm256_sub_pd(ix0,jx0);
 358             dy00             = _mm256_sub_pd(iy0,jy0);
 359             dz00             = _mm256_sub_pd(iz0,jz0);
 360             dx10             = _mm256_sub_pd(ix1,jx0);
 361             dy10             = _mm256_sub_pd(iy1,jy0);
 362             dz10             = _mm256_sub_pd(iz1,jz0);
 363             dx20             = _mm256_sub_pd(ix2,jx0);
 364             dy20             = _mm256_sub_pd(iy2,jy0);
 365             dz20             = _mm256_sub_pd(iz2,jz0);
 366
 367             /* Calculate squared distance and things based on it */
 368             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 369             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 370             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 371
 372             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 373             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 374             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 375
 376             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 377             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 378             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 379
 380             /* Load parameters for j particles */
 381             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 382                                                                  charge+jnrC+0,charge+jnrD+0);
 383
 384             fjx0             = _mm256_setzero_pd();
 385             fjy0             = _mm256_setzero_pd();
 386             fjz0             = _mm256_setzero_pd();
 387
 388             /**************************
 389              * CALCULATE INTERACTIONS *
 390              **************************/
 391
 392             /* Compute parameters for interactions between i and j atoms */
 393             qq00             = _mm256_mul_pd(iq0,jq0);
 394
 395             /* REACTION-FIELD ELECTROSTATICS */
 396             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 397             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 398
 399             /* Update potential sum for this i atom from the interaction with this j atom. */
 400             velec            = _mm256_andnot_pd(dummy_mask,velec);
 401             velecsum         = _mm256_add_pd(velecsum,velec);
 402
 403             fscal            = felec;
 404
 405             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 406
 407             /* Calculate temporary vectorial force */
 408             tx               = _mm256_mul_pd(fscal,dx00);
 409             ty               = _mm256_mul_pd(fscal,dy00);
 410             tz               = _mm256_mul_pd(fscal,dz00);
 411
 412             /* Update vectorial force */
 413             fix0             = _mm256_add_pd(fix0,tx);
 414             fiy0             = _mm256_add_pd(fiy0,ty);
 415             fiz0             = _mm256_add_pd(fiz0,tz);
 416
 417             fjx0             = _mm256_add_pd(fjx0,tx);
 418             fjy0             = _mm256_add_pd(fjy0,ty);
 419             fjz0             = _mm256_add_pd(fjz0,tz);
 420
 421             /**************************
 422              * CALCULATE INTERACTIONS *
 423              **************************/
 424
 425             /* Compute parameters for interactions between i and j atoms */
 426             qq10             = _mm256_mul_pd(iq1,jq0);
 427
 428             /* REACTION-FIELD ELECTROSTATICS */
 429             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 430             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 431
 432             /* Update potential sum for this i atom from the interaction with this j atom. */
 433             velec            = _mm256_andnot_pd(dummy_mask,velec);
 434             velecsum         = _mm256_add_pd(velecsum,velec);
 435
 436             fscal            = felec;
 437
 438             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 439
 440             /* Calculate temporary vectorial force */
 441             tx               = _mm256_mul_pd(fscal,dx10);
 442             ty               = _mm256_mul_pd(fscal,dy10);
 443             tz               = _mm256_mul_pd(fscal,dz10);
 444
 445             /* Update vectorial force */
 446             fix1             = _mm256_add_pd(fix1,tx);
 447             fiy1             = _mm256_add_pd(fiy1,ty);
 448             fiz1             = _mm256_add_pd(fiz1,tz);
 449
 450             fjx0             = _mm256_add_pd(fjx0,tx);
 451             fjy0             = _mm256_add_pd(fjy0,ty);
 452             fjz0             = _mm256_add_pd(fjz0,tz);
 453
 454             /**************************
 455              * CALCULATE INTERACTIONS *
 456              **************************/
 457
 458             /* Compute parameters for interactions between i and j atoms */
 459             qq20             = _mm256_mul_pd(iq2,jq0);
 460
 461             /* REACTION-FIELD ELECTROSTATICS */
 462             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 463             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 464
 465             /* Update potential sum for this i atom from the interaction with this j atom. */
 466             velec            = _mm256_andnot_pd(dummy_mask,velec);
 467             velecsum         = _mm256_add_pd(velecsum,velec);
 468
 469             fscal            = felec;
 470
 471             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 472
 473             /* Calculate temporary vectorial force */
 474             tx               = _mm256_mul_pd(fscal,dx20);
 475             ty               = _mm256_mul_pd(fscal,dy20);
 476             tz               = _mm256_mul_pd(fscal,dz20);
 477
 478             /* Update vectorial force */
 479             fix2             = _mm256_add_pd(fix2,tx);
 480             fiy2             = _mm256_add_pd(fiy2,ty);
 481             fiz2             = _mm256_add_pd(fiz2,tz);
 482
 483             fjx0             = _mm256_add_pd(fjx0,tx);
 484             fjy0             = _mm256_add_pd(fjy0,ty);
 485             fjz0             = _mm256_add_pd(fjz0,tz);
 486
 487             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 488             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 489             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 490             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 491
 492             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 493
 494             /* Inner loop uses 99 flops */
 495         }
 496
 497         /* End of innermost loop */
 498
 499         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 500                                                  f+i_coord_offset,fshift+i_shift_offset);
 501
 502         ggid                        = gid[iidx];
 503         /* Update potential energies */
 504         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 505
 506         /* Increment number of inner iterations */
 507         inneriter                  += j_index_end - j_index_start;
 508
 509         /* Outer loop uses 19 flops */
 510     }
 511
 512     /* Increment number of outer iterations */
 513     outeriter        += nri;
 514
 515     /* Update outer/inner flops */
 516
 517     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*99);
 518 }
 519 /*
 520  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_F_avx_256_double
 521  * Electrostatics interaction: ReactionField
 522  * VdW interaction:            None
 523  * Geometry:                   Water3-Particle
 524  * Calculate force/pot:        Force
 525  */
 526 void
 527 nb_kernel_ElecRF_VdwNone_GeomW3P1_F_avx_256_double
 528                     (t_nblist                    * gmx_restrict       nlist,
 529                      rvec                        * gmx_restrict          xx,
 530                      rvec                        * gmx_restrict          ff,
 531                      t_forcerec                  * gmx_restrict          fr,
 532                      t_mdatoms                   * gmx_restrict     mdatoms,
 533                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 534                      t_nrnb                      * gmx_restrict        nrnb)
 535 {
 536     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 537      * just 0 for non-waters.
 538      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 539      * jnr indices corresponding to data put in the four positions in the SIMD register.
 540      */
 541     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 542     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 543     int              jnrA,jnrB,jnrC,jnrD;
 544     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 545     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 546     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 547     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 548     real             rcutoff_scalar;
 549     real             *shiftvec,*fshift,*x,*f;
 550     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 551     real             scratch[4*DIM];
 552     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 553     real *           vdwioffsetptr0;
 554     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 555     real *           vdwioffsetptr1;
 556     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 557     real *           vdwioffsetptr2;
 558     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 559     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 560     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 561     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 562     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 563     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 564     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 565     real             *charge;
 566     __m256d          dummy_mask,cutoff_mask;
 567     __m128           tmpmask0,tmpmask1;
 568     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 569     __m256d          one     = _mm256_set1_pd(1.0);
 570     __m256d          two     = _mm256_set1_pd(2.0);
 571     x                = xx[0];
 572     f                = ff[0];
 573
 574     nri              = nlist->nri;
 575     iinr             = nlist->iinr;
 576     jindex           = nlist->jindex;
 577     jjnr             = nlist->jjnr;
 578     shiftidx         = nlist->shift;
 579     gid              = nlist->gid;
 580     shiftvec         = fr->shift_vec[0];
 581     fshift           = fr->fshift[0];
 582     facel            = _mm256_set1_pd(fr->epsfac);
 583     charge           = mdatoms->chargeA;
 584     krf              = _mm256_set1_pd(fr->ic->k_rf);
 585     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 586     crf              = _mm256_set1_pd(fr->ic->c_rf);
 587
 588     /* Setup water-specific parameters */
 589     inr              = nlist->iinr[0];
 590     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 591     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 592     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 593
 594     /* Avoid stupid compiler warnings */
 595     jnrA = jnrB = jnrC = jnrD = 0;
 596     j_coord_offsetA = 0;
 597     j_coord_offsetB = 0;
 598     j_coord_offsetC = 0;
 599     j_coord_offsetD = 0;
 600
 601     outeriter        = 0;
 602     inneriter        = 0;
 603
 604     for(iidx=0;iidx<4*DIM;iidx++)
 605     {
 606         scratch[iidx] = 0.0;
 607     }
 608
 609     /* Start outer loop over neighborlists */
 610     for(iidx=0; iidx<nri; iidx++)
 611     {
 612         /* Load shift vector for this list */
 613         i_shift_offset   = DIM*shiftidx[iidx];
 614
 615         /* Load limits for loop over neighbors */
 616         j_index_start    = jindex[iidx];
 617         j_index_end      = jindex[iidx+1];
 618
 619         /* Get outer coordinate index */
 620         inr              = iinr[iidx];
 621         i_coord_offset   = DIM*inr;
 622
 623         /* Load i particle coords and add shift vector */
 624         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 625                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 626
 627         fix0             = _mm256_setzero_pd();
 628         fiy0             = _mm256_setzero_pd();
 629         fiz0             = _mm256_setzero_pd();
 630         fix1             = _mm256_setzero_pd();
 631         fiy1             = _mm256_setzero_pd();
 632         fiz1             = _mm256_setzero_pd();
 633         fix2             = _mm256_setzero_pd();
 634         fiy2             = _mm256_setzero_pd();
 635         fiz2             = _mm256_setzero_pd();
 636
 637         /* Start inner kernel loop */
 638         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 639         {
 640
 641             /* Get j neighbor index, and coordinate index */
 642             jnrA             = jjnr[jidx];
 643             jnrB             = jjnr[jidx+1];
 644             jnrC             = jjnr[jidx+2];
 645             jnrD             = jjnr[jidx+3];
 646             j_coord_offsetA  = DIM*jnrA;
 647             j_coord_offsetB  = DIM*jnrB;
 648             j_coord_offsetC  = DIM*jnrC;
 649             j_coord_offsetD  = DIM*jnrD;
 650
 651             /* load j atom coordinates */
 652             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 653                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 654                                                  &jx0,&jy0,&jz0);
 655
 656             /* Calculate displacement vector */
 657             dx00             = _mm256_sub_pd(ix0,jx0);
 658             dy00             = _mm256_sub_pd(iy0,jy0);
 659             dz00             = _mm256_sub_pd(iz0,jz0);
 660             dx10             = _mm256_sub_pd(ix1,jx0);
 661             dy10             = _mm256_sub_pd(iy1,jy0);
 662             dz10             = _mm256_sub_pd(iz1,jz0);
 663             dx20             = _mm256_sub_pd(ix2,jx0);
 664             dy20             = _mm256_sub_pd(iy2,jy0);
 665             dz20             = _mm256_sub_pd(iz2,jz0);
 666
 667             /* Calculate squared distance and things based on it */
 668             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 669             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 670             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 671
 672             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 673             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 674             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 675
 676             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 677             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 678             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 679
 680             /* Load parameters for j particles */
 681             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 682                                                                  charge+jnrC+0,charge+jnrD+0);
 683
 684             fjx0             = _mm256_setzero_pd();
 685             fjy0             = _mm256_setzero_pd();
 686             fjz0             = _mm256_setzero_pd();
 687
 688             /**************************
 689              * CALCULATE INTERACTIONS *
 690              **************************/
 691
 692             /* Compute parameters for interactions between i and j atoms */
 693             qq00             = _mm256_mul_pd(iq0,jq0);
 694
 695             /* REACTION-FIELD ELECTROSTATICS */
 696             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 697
 698             fscal            = felec;
 699
 700             /* Calculate temporary vectorial force */
 701             tx               = _mm256_mul_pd(fscal,dx00);
 702             ty               = _mm256_mul_pd(fscal,dy00);
 703             tz               = _mm256_mul_pd(fscal,dz00);
 704
 705             /* Update vectorial force */
 706             fix0             = _mm256_add_pd(fix0,tx);
 707             fiy0             = _mm256_add_pd(fiy0,ty);
 708             fiz0             = _mm256_add_pd(fiz0,tz);
 709
 710             fjx0             = _mm256_add_pd(fjx0,tx);
 711             fjy0             = _mm256_add_pd(fjy0,ty);
 712             fjz0             = _mm256_add_pd(fjz0,tz);
 713
 714             /**************************
 715              * CALCULATE INTERACTIONS *
 716              **************************/
 717
 718             /* Compute parameters for interactions between i and j atoms */
 719             qq10             = _mm256_mul_pd(iq1,jq0);
 720
 721             /* REACTION-FIELD ELECTROSTATICS */
 722             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 723
 724             fscal            = felec;
 725
 726             /* Calculate temporary vectorial force */
 727             tx               = _mm256_mul_pd(fscal,dx10);
 728             ty               = _mm256_mul_pd(fscal,dy10);
 729             tz               = _mm256_mul_pd(fscal,dz10);
 730
 731             /* Update vectorial force */
 732             fix1             = _mm256_add_pd(fix1,tx);
 733             fiy1             = _mm256_add_pd(fiy1,ty);
 734             fiz1             = _mm256_add_pd(fiz1,tz);
 735
 736             fjx0             = _mm256_add_pd(fjx0,tx);
 737             fjy0             = _mm256_add_pd(fjy0,ty);
 738             fjz0             = _mm256_add_pd(fjz0,tz);
 739
 740             /**************************
 741              * CALCULATE INTERACTIONS *
 742              **************************/
 743
 744             /* Compute parameters for interactions between i and j atoms */
 745             qq20             = _mm256_mul_pd(iq2,jq0);
 746
 747             /* REACTION-FIELD ELECTROSTATICS */
 748             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 749
 750             fscal            = felec;
 751
 752             /* Calculate temporary vectorial force */
 753             tx               = _mm256_mul_pd(fscal,dx20);
 754             ty               = _mm256_mul_pd(fscal,dy20);
 755             tz               = _mm256_mul_pd(fscal,dz20);
 756
 757             /* Update vectorial force */
 758             fix2             = _mm256_add_pd(fix2,tx);
 759             fiy2             = _mm256_add_pd(fiy2,ty);
 760             fiz2             = _mm256_add_pd(fiz2,tz);
 761
 762             fjx0             = _mm256_add_pd(fjx0,tx);
 763             fjy0             = _mm256_add_pd(fjy0,ty);
 764             fjz0             = _mm256_add_pd(fjz0,tz);
 765
 766             fjptrA             = f+j_coord_offsetA;
 767             fjptrB             = f+j_coord_offsetB;
 768             fjptrC             = f+j_coord_offsetC;
 769             fjptrD             = f+j_coord_offsetD;
 770
 771             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 772
 773             /* Inner loop uses 84 flops */
 774         }
 775
 776         if(jidx<j_index_end)
 777         {
 778
 779             /* Get j neighbor index, and coordinate index */
 780             jnrlistA         = jjnr[jidx];
 781             jnrlistB         = jjnr[jidx+1];
 782             jnrlistC         = jjnr[jidx+2];
 783             jnrlistD         = jjnr[jidx+3];
 784             /* Sign of each element will be negative for non-real atoms.
 785              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 786              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 787              */
 788             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 789
 790             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 791             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 792             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 793
 794             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 795             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 796             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 797             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 798             j_coord_offsetA  = DIM*jnrA;
 799             j_coord_offsetB  = DIM*jnrB;
 800             j_coord_offsetC  = DIM*jnrC;
 801             j_coord_offsetD  = DIM*jnrD;
 802
 803             /* load j atom coordinates */
 804             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 805                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 806                                                  &jx0,&jy0,&jz0);
 807
 808             /* Calculate displacement vector */
 809             dx00             = _mm256_sub_pd(ix0,jx0);
 810             dy00             = _mm256_sub_pd(iy0,jy0);
 811             dz00             = _mm256_sub_pd(iz0,jz0);
 812             dx10             = _mm256_sub_pd(ix1,jx0);
 813             dy10             = _mm256_sub_pd(iy1,jy0);
 814             dz10             = _mm256_sub_pd(iz1,jz0);
 815             dx20             = _mm256_sub_pd(ix2,jx0);
 816             dy20             = _mm256_sub_pd(iy2,jy0);
 817             dz20             = _mm256_sub_pd(iz2,jz0);
 818
 819             /* Calculate squared distance and things based on it */
 820             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 821             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 822             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 823
 824             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 825             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 826             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 827
 828             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 829             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 830             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 831
 832             /* Load parameters for j particles */
 833             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 834                                                                  charge+jnrC+0,charge+jnrD+0);
 835
 836             fjx0             = _mm256_setzero_pd();
 837             fjy0             = _mm256_setzero_pd();
 838             fjz0             = _mm256_setzero_pd();
 839
 840             /**************************
 841              * CALCULATE INTERACTIONS *
 842              **************************/
 843
 844             /* Compute parameters for interactions between i and j atoms */
 845             qq00             = _mm256_mul_pd(iq0,jq0);
 846
 847             /* REACTION-FIELD ELECTROSTATICS */
 848             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 849
 850             fscal            = felec;
 851
 852             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 853
 854             /* Calculate temporary vectorial force */
 855             tx               = _mm256_mul_pd(fscal,dx00);
 856             ty               = _mm256_mul_pd(fscal,dy00);
 857             tz               = _mm256_mul_pd(fscal,dz00);
 858
 859             /* Update vectorial force */
 860             fix0             = _mm256_add_pd(fix0,tx);
 861             fiy0             = _mm256_add_pd(fiy0,ty);
 862             fiz0             = _mm256_add_pd(fiz0,tz);
 863
 864             fjx0             = _mm256_add_pd(fjx0,tx);
 865             fjy0             = _mm256_add_pd(fjy0,ty);
 866             fjz0             = _mm256_add_pd(fjz0,tz);
 867
 868             /**************************
 869              * CALCULATE INTERACTIONS *
 870              **************************/
 871
 872             /* Compute parameters for interactions between i and j atoms */
 873             qq10             = _mm256_mul_pd(iq1,jq0);
 874
 875             /* REACTION-FIELD ELECTROSTATICS */
 876             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 877
 878             fscal            = felec;
 879
 880             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 881
 882             /* Calculate temporary vectorial force */
 883             tx               = _mm256_mul_pd(fscal,dx10);
 884             ty               = _mm256_mul_pd(fscal,dy10);
 885             tz               = _mm256_mul_pd(fscal,dz10);
 886
 887             /* Update vectorial force */
 888             fix1             = _mm256_add_pd(fix1,tx);
 889             fiy1             = _mm256_add_pd(fiy1,ty);
 890             fiz1             = _mm256_add_pd(fiz1,tz);
 891
 892             fjx0             = _mm256_add_pd(fjx0,tx);
 893             fjy0             = _mm256_add_pd(fjy0,ty);
 894             fjz0             = _mm256_add_pd(fjz0,tz);
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             /* Compute parameters for interactions between i and j atoms */
 901             qq20             = _mm256_mul_pd(iq2,jq0);
 902
 903             /* REACTION-FIELD ELECTROSTATICS */
 904             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 905
 906             fscal            = felec;
 907
 908             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 909
 910             /* Calculate temporary vectorial force */
 911             tx               = _mm256_mul_pd(fscal,dx20);
 912             ty               = _mm256_mul_pd(fscal,dy20);
 913             tz               = _mm256_mul_pd(fscal,dz20);
 914
 915             /* Update vectorial force */
 916             fix2             = _mm256_add_pd(fix2,tx);
 917             fiy2             = _mm256_add_pd(fiy2,ty);
 918             fiz2             = _mm256_add_pd(fiz2,tz);
 919
 920             fjx0             = _mm256_add_pd(fjx0,tx);
 921             fjy0             = _mm256_add_pd(fjy0,ty);
 922             fjz0             = _mm256_add_pd(fjz0,tz);
 923
 924             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 925             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 926             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 927             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 928
 929             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 930
 931             /* Inner loop uses 84 flops */
 932         }
 933
 934         /* End of innermost loop */
 935
 936         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 937                                                  f+i_coord_offset,fshift+i_shift_offset);
 938
 939         /* Increment number of inner iterations */
 940         inneriter                  += j_index_end - j_index_start;
 941
 942         /* Outer loop uses 18 flops */
 943     }
 944
 945     /* Increment number of outer iterations */
 946     outeriter        += nri;
 947
 948     /* Update outer/inner flops */
 949
 950     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*84);
 951 }