src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRFCut_VdwNone_GeomW3P1_avx_128_fma_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_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 "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_VF_avx_128_fma_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            None
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_VF_avx_128_fma_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 refer to j loop unrolling done with AVX_128, 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              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  96     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     __m128           dummy_mask,cutoff_mask;
  99     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 100     __m128           one     = _mm_set1_ps(1.0);
 101     __m128           two     = _mm_set1_ps(2.0);
 102     x                = xx[0];
 103     f                = ff[0];
 104
 105     nri              = nlist->nri;
 106     iinr             = nlist->iinr;
 107     jindex           = nlist->jindex;
 108     jjnr             = nlist->jjnr;
 109     shiftidx         = nlist->shift;
 110     gid              = nlist->gid;
 111     shiftvec         = fr->shift_vec[0];
 112     fshift           = fr->fshift[0];
 113     facel            = _mm_set1_ps(fr->epsfac);
 114     charge           = mdatoms->chargeA;
 115     krf              = _mm_set1_ps(fr->ic->k_rf);
 116     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 117     crf              = _mm_set1_ps(fr->ic->c_rf);
 118
 119     /* Setup water-specific parameters */
 120     inr              = nlist->iinr[0];
 121     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 122     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 123     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 124
 125     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 126     rcutoff_scalar   = fr->rcoulomb;
 127     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 128     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 129
 130     /* Avoid stupid compiler warnings */
 131     jnrA = jnrB = jnrC = jnrD = 0;
 132     j_coord_offsetA = 0;
 133     j_coord_offsetB = 0;
 134     j_coord_offsetC = 0;
 135     j_coord_offsetD = 0;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     for(iidx=0;iidx<4*DIM;iidx++)
 141     {
 142         scratch[iidx] = 0.0;
 143     }
 144
 145     /* Start outer loop over neighborlists */
 146     for(iidx=0; iidx<nri; iidx++)
 147     {
 148         /* Load shift vector for this list */
 149         i_shift_offset   = DIM*shiftidx[iidx];
 150
 151         /* Load limits for loop over neighbors */
 152         j_index_start    = jindex[iidx];
 153         j_index_end      = jindex[iidx+1];
 154
 155         /* Get outer coordinate index */
 156         inr              = iinr[iidx];
 157         i_coord_offset   = DIM*inr;
 158
 159         /* Load i particle coords and add shift vector */
 160         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 161                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 162
 163         fix0             = _mm_setzero_ps();
 164         fiy0             = _mm_setzero_ps();
 165         fiz0             = _mm_setzero_ps();
 166         fix1             = _mm_setzero_ps();
 167         fiy1             = _mm_setzero_ps();
 168         fiz1             = _mm_setzero_ps();
 169         fix2             = _mm_setzero_ps();
 170         fiy2             = _mm_setzero_ps();
 171         fiz2             = _mm_setzero_ps();
 172
 173         /* Reset potential sums */
 174         velecsum         = _mm_setzero_ps();
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 178         {
 179
 180             /* Get j neighbor index, and coordinate index */
 181             jnrA             = jjnr[jidx];
 182             jnrB             = jjnr[jidx+1];
 183             jnrC             = jjnr[jidx+2];
 184             jnrD             = jjnr[jidx+3];
 185             j_coord_offsetA  = DIM*jnrA;
 186             j_coord_offsetB  = DIM*jnrB;
 187             j_coord_offsetC  = DIM*jnrC;
 188             j_coord_offsetD  = DIM*jnrD;
 189
 190             /* load j atom coordinates */
 191             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 192                                               x+j_coord_offsetC,x+j_coord_offsetD,
 193                                               &jx0,&jy0,&jz0);
 194
 195             /* Calculate displacement vector */
 196             dx00             = _mm_sub_ps(ix0,jx0);
 197             dy00             = _mm_sub_ps(iy0,jy0);
 198             dz00             = _mm_sub_ps(iz0,jz0);
 199             dx10             = _mm_sub_ps(ix1,jx0);
 200             dy10             = _mm_sub_ps(iy1,jy0);
 201             dz10             = _mm_sub_ps(iz1,jz0);
 202             dx20             = _mm_sub_ps(ix2,jx0);
 203             dy20             = _mm_sub_ps(iy2,jy0);
 204             dz20             = _mm_sub_ps(iz2,jz0);
 205
 206             /* Calculate squared distance and things based on it */
 207             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 208             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 209             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 210
 211             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 212             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 213             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 214
 215             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 216             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 217             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 218
 219             /* Load parameters for j particles */
 220             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 221                                                               charge+jnrC+0,charge+jnrD+0);
 222
 223             fjx0             = _mm_setzero_ps();
 224             fjy0             = _mm_setzero_ps();
 225             fjz0             = _mm_setzero_ps();
 226
 227             /**************************
 228              * CALCULATE INTERACTIONS *
 229              **************************/
 230
 231             if (gmx_mm_any_lt(rsq00,rcutoff2))
 232             {
 233
 234             /* Compute parameters for interactions between i and j atoms */
 235             qq00             = _mm_mul_ps(iq0,jq0);
 236
 237             /* REACTION-FIELD ELECTROSTATICS */
 238             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 239             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 240
 241             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 242
 243             /* Update potential sum for this i atom from the interaction with this j atom. */
 244             velec            = _mm_and_ps(velec,cutoff_mask);
 245             velecsum         = _mm_add_ps(velecsum,velec);
 246
 247             fscal            = felec;
 248
 249             fscal            = _mm_and_ps(fscal,cutoff_mask);
 250
 251              /* Update vectorial force */
 252             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 253             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 254             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 255
 256             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 257             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 258             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 259
 260             }
 261
 262             /**************************
 263              * CALCULATE INTERACTIONS *
 264              **************************/
 265
 266             if (gmx_mm_any_lt(rsq10,rcutoff2))
 267             {
 268
 269             /* Compute parameters for interactions between i and j atoms */
 270             qq10             = _mm_mul_ps(iq1,jq0);
 271
 272             /* REACTION-FIELD ELECTROSTATICS */
 273             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 274             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 275
 276             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 277
 278             /* Update potential sum for this i atom from the interaction with this j atom. */
 279             velec            = _mm_and_ps(velec,cutoff_mask);
 280             velecsum         = _mm_add_ps(velecsum,velec);
 281
 282             fscal            = felec;
 283
 284             fscal            = _mm_and_ps(fscal,cutoff_mask);
 285
 286              /* Update vectorial force */
 287             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 288             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 289             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 290
 291             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 292             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 293             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 294
 295             }
 296
 297             /**************************
 298              * CALCULATE INTERACTIONS *
 299              **************************/
 300
 301             if (gmx_mm_any_lt(rsq20,rcutoff2))
 302             {
 303
 304             /* Compute parameters for interactions between i and j atoms */
 305             qq20             = _mm_mul_ps(iq2,jq0);
 306
 307             /* REACTION-FIELD ELECTROSTATICS */
 308             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 309             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 310
 311             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 312
 313             /* Update potential sum for this i atom from the interaction with this j atom. */
 314             velec            = _mm_and_ps(velec,cutoff_mask);
 315             velecsum         = _mm_add_ps(velecsum,velec);
 316
 317             fscal            = felec;
 318
 319             fscal            = _mm_and_ps(fscal,cutoff_mask);
 320
 321              /* Update vectorial force */
 322             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 323             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 324             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 325
 326             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 327             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 328             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 329
 330             }
 331
 332             fjptrA             = f+j_coord_offsetA;
 333             fjptrB             = f+j_coord_offsetB;
 334             fjptrC             = f+j_coord_offsetC;
 335             fjptrD             = f+j_coord_offsetD;
 336
 337             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 338
 339             /* Inner loop uses 117 flops */
 340         }
 341
 342         if(jidx<j_index_end)
 343         {
 344
 345             /* Get j neighbor index, and coordinate index */
 346             jnrlistA         = jjnr[jidx];
 347             jnrlistB         = jjnr[jidx+1];
 348             jnrlistC         = jjnr[jidx+2];
 349             jnrlistD         = jjnr[jidx+3];
 350             /* Sign of each element will be negative for non-real atoms.
 351              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 352              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 353              */
 354             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 355             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 356             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 357             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 358             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 359             j_coord_offsetA  = DIM*jnrA;
 360             j_coord_offsetB  = DIM*jnrB;
 361             j_coord_offsetC  = DIM*jnrC;
 362             j_coord_offsetD  = DIM*jnrD;
 363
 364             /* load j atom coordinates */
 365             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 366                                               x+j_coord_offsetC,x+j_coord_offsetD,
 367                                               &jx0,&jy0,&jz0);
 368
 369             /* Calculate displacement vector */
 370             dx00             = _mm_sub_ps(ix0,jx0);
 371             dy00             = _mm_sub_ps(iy0,jy0);
 372             dz00             = _mm_sub_ps(iz0,jz0);
 373             dx10             = _mm_sub_ps(ix1,jx0);
 374             dy10             = _mm_sub_ps(iy1,jy0);
 375             dz10             = _mm_sub_ps(iz1,jz0);
 376             dx20             = _mm_sub_ps(ix2,jx0);
 377             dy20             = _mm_sub_ps(iy2,jy0);
 378             dz20             = _mm_sub_ps(iz2,jz0);
 379
 380             /* Calculate squared distance and things based on it */
 381             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 382             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 383             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 384
 385             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 386             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 387             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 388
 389             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 390             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 391             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 392
 393             /* Load parameters for j particles */
 394             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 395                                                               charge+jnrC+0,charge+jnrD+0);
 396
 397             fjx0             = _mm_setzero_ps();
 398             fjy0             = _mm_setzero_ps();
 399             fjz0             = _mm_setzero_ps();
 400
 401             /**************************
 402              * CALCULATE INTERACTIONS *
 403              **************************/
 404
 405             if (gmx_mm_any_lt(rsq00,rcutoff2))
 406             {
 407
 408             /* Compute parameters for interactions between i and j atoms */
 409             qq00             = _mm_mul_ps(iq0,jq0);
 410
 411             /* REACTION-FIELD ELECTROSTATICS */
 412             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 413             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 414
 415             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             velec            = _mm_and_ps(velec,cutoff_mask);
 419             velec            = _mm_andnot_ps(dummy_mask,velec);
 420             velecsum         = _mm_add_ps(velecsum,velec);
 421
 422             fscal            = felec;
 423
 424             fscal            = _mm_and_ps(fscal,cutoff_mask);
 425
 426             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 427
 428              /* Update vectorial force */
 429             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 430             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 431             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 432
 433             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 434             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 435             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 436
 437             }
 438
 439             /**************************
 440              * CALCULATE INTERACTIONS *
 441              **************************/
 442
 443             if (gmx_mm_any_lt(rsq10,rcutoff2))
 444             {
 445
 446             /* Compute parameters for interactions between i and j atoms */
 447             qq10             = _mm_mul_ps(iq1,jq0);
 448
 449             /* REACTION-FIELD ELECTROSTATICS */
 450             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 451             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 452
 453             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 454
 455             /* Update potential sum for this i atom from the interaction with this j atom. */
 456             velec            = _mm_and_ps(velec,cutoff_mask);
 457             velec            = _mm_andnot_ps(dummy_mask,velec);
 458             velecsum         = _mm_add_ps(velecsum,velec);
 459
 460             fscal            = felec;
 461
 462             fscal            = _mm_and_ps(fscal,cutoff_mask);
 463
 464             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 465
 466              /* Update vectorial force */
 467             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 468             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 469             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 470
 471             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 472             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 473             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 474
 475             }
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             if (gmx_mm_any_lt(rsq20,rcutoff2))
 482             {
 483
 484             /* Compute parameters for interactions between i and j atoms */
 485             qq20             = _mm_mul_ps(iq2,jq0);
 486
 487             /* REACTION-FIELD ELECTROSTATICS */
 488             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 489             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 490
 491             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 492
 493             /* Update potential sum for this i atom from the interaction with this j atom. */
 494             velec            = _mm_and_ps(velec,cutoff_mask);
 495             velec            = _mm_andnot_ps(dummy_mask,velec);
 496             velecsum         = _mm_add_ps(velecsum,velec);
 497
 498             fscal            = felec;
 499
 500             fscal            = _mm_and_ps(fscal,cutoff_mask);
 501
 502             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 503
 504              /* Update vectorial force */
 505             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 506             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 507             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 508
 509             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 510             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 511             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 512
 513             }
 514
 515             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 516             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 517             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 518             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 519
 520             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 521
 522             /* Inner loop uses 117 flops */
 523         }
 524
 525         /* End of innermost loop */
 526
 527         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 528                                               f+i_coord_offset,fshift+i_shift_offset);
 529
 530         ggid                        = gid[iidx];
 531         /* Update potential energies */
 532         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 533
 534         /* Increment number of inner iterations */
 535         inneriter                  += j_index_end - j_index_start;
 536
 537         /* Outer loop uses 19 flops */
 538     }
 539
 540     /* Increment number of outer iterations */
 541     outeriter        += nri;
 542
 543     /* Update outer/inner flops */
 544
 545     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*117);
 546 }
 547 /*
 548  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_avx_128_fma_single
 549  * Electrostatics interaction: ReactionField
 550  * VdW interaction:            None
 551  * Geometry:                   Water3-Particle
 552  * Calculate force/pot:        Force
 553  */
 554 void
 555 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_avx_128_fma_single
 556                     (t_nblist                    * gmx_restrict       nlist,
 557                      rvec                        * gmx_restrict          xx,
 558                      rvec                        * gmx_restrict          ff,
 559                      t_forcerec                  * gmx_restrict          fr,
 560                      t_mdatoms                   * gmx_restrict     mdatoms,
 561                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 562                      t_nrnb                      * gmx_restrict        nrnb)
 563 {
 564     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 565      * just 0 for non-waters.
 566      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 567      * jnr indices corresponding to data put in the four positions in the SIMD register.
 568      */
 569     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 570     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 571     int              jnrA,jnrB,jnrC,jnrD;
 572     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 573     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 574     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 575     real             rcutoff_scalar;
 576     real             *shiftvec,*fshift,*x,*f;
 577     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 578     real             scratch[4*DIM];
 579     __m128           fscal,rcutoff,rcutoff2,jidxall;
 580     int              vdwioffset0;
 581     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 582     int              vdwioffset1;
 583     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 584     int              vdwioffset2;
 585     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 586     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 587     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 588     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 589     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 590     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 591     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 592     real             *charge;
 593     __m128           dummy_mask,cutoff_mask;
 594     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 595     __m128           one     = _mm_set1_ps(1.0);
 596     __m128           two     = _mm_set1_ps(2.0);
 597     x                = xx[0];
 598     f                = ff[0];
 599
 600     nri              = nlist->nri;
 601     iinr             = nlist->iinr;
 602     jindex           = nlist->jindex;
 603     jjnr             = nlist->jjnr;
 604     shiftidx         = nlist->shift;
 605     gid              = nlist->gid;
 606     shiftvec         = fr->shift_vec[0];
 607     fshift           = fr->fshift[0];
 608     facel            = _mm_set1_ps(fr->epsfac);
 609     charge           = mdatoms->chargeA;
 610     krf              = _mm_set1_ps(fr->ic->k_rf);
 611     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 612     crf              = _mm_set1_ps(fr->ic->c_rf);
 613
 614     /* Setup water-specific parameters */
 615     inr              = nlist->iinr[0];
 616     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 617     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 618     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 619
 620     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 621     rcutoff_scalar   = fr->rcoulomb;
 622     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 623     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 624
 625     /* Avoid stupid compiler warnings */
 626     jnrA = jnrB = jnrC = jnrD = 0;
 627     j_coord_offsetA = 0;
 628     j_coord_offsetB = 0;
 629     j_coord_offsetC = 0;
 630     j_coord_offsetD = 0;
 631
 632     outeriter        = 0;
 633     inneriter        = 0;
 634
 635     for(iidx=0;iidx<4*DIM;iidx++)
 636     {
 637         scratch[iidx] = 0.0;
 638     }
 639
 640     /* Start outer loop over neighborlists */
 641     for(iidx=0; iidx<nri; iidx++)
 642     {
 643         /* Load shift vector for this list */
 644         i_shift_offset   = DIM*shiftidx[iidx];
 645
 646         /* Load limits for loop over neighbors */
 647         j_index_start    = jindex[iidx];
 648         j_index_end      = jindex[iidx+1];
 649
 650         /* Get outer coordinate index */
 651         inr              = iinr[iidx];
 652         i_coord_offset   = DIM*inr;
 653
 654         /* Load i particle coords and add shift vector */
 655         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 656                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 657
 658         fix0             = _mm_setzero_ps();
 659         fiy0             = _mm_setzero_ps();
 660         fiz0             = _mm_setzero_ps();
 661         fix1             = _mm_setzero_ps();
 662         fiy1             = _mm_setzero_ps();
 663         fiz1             = _mm_setzero_ps();
 664         fix2             = _mm_setzero_ps();
 665         fiy2             = _mm_setzero_ps();
 666         fiz2             = _mm_setzero_ps();
 667
 668         /* Start inner kernel loop */
 669         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 670         {
 671
 672             /* Get j neighbor index, and coordinate index */
 673             jnrA             = jjnr[jidx];
 674             jnrB             = jjnr[jidx+1];
 675             jnrC             = jjnr[jidx+2];
 676             jnrD             = jjnr[jidx+3];
 677             j_coord_offsetA  = DIM*jnrA;
 678             j_coord_offsetB  = DIM*jnrB;
 679             j_coord_offsetC  = DIM*jnrC;
 680             j_coord_offsetD  = DIM*jnrD;
 681
 682             /* load j atom coordinates */
 683             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 684                                               x+j_coord_offsetC,x+j_coord_offsetD,
 685                                               &jx0,&jy0,&jz0);
 686
 687             /* Calculate displacement vector */
 688             dx00             = _mm_sub_ps(ix0,jx0);
 689             dy00             = _mm_sub_ps(iy0,jy0);
 690             dz00             = _mm_sub_ps(iz0,jz0);
 691             dx10             = _mm_sub_ps(ix1,jx0);
 692             dy10             = _mm_sub_ps(iy1,jy0);
 693             dz10             = _mm_sub_ps(iz1,jz0);
 694             dx20             = _mm_sub_ps(ix2,jx0);
 695             dy20             = _mm_sub_ps(iy2,jy0);
 696             dz20             = _mm_sub_ps(iz2,jz0);
 697
 698             /* Calculate squared distance and things based on it */
 699             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 700             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 701             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 702
 703             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 704             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 705             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 706
 707             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 708             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 709             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 710
 711             /* Load parameters for j particles */
 712             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 713                                                               charge+jnrC+0,charge+jnrD+0);
 714
 715             fjx0             = _mm_setzero_ps();
 716             fjy0             = _mm_setzero_ps();
 717             fjz0             = _mm_setzero_ps();
 718
 719             /**************************
 720              * CALCULATE INTERACTIONS *
 721              **************************/
 722
 723             if (gmx_mm_any_lt(rsq00,rcutoff2))
 724             {
 725
 726             /* Compute parameters for interactions between i and j atoms */
 727             qq00             = _mm_mul_ps(iq0,jq0);
 728
 729             /* REACTION-FIELD ELECTROSTATICS */
 730             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 731
 732             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 733
 734             fscal            = felec;
 735
 736             fscal            = _mm_and_ps(fscal,cutoff_mask);
 737
 738              /* Update vectorial force */
 739             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 740             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 741             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 742
 743             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 744             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 745             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 746
 747             }
 748
 749             /**************************
 750              * CALCULATE INTERACTIONS *
 751              **************************/
 752
 753             if (gmx_mm_any_lt(rsq10,rcutoff2))
 754             {
 755
 756             /* Compute parameters for interactions between i and j atoms */
 757             qq10             = _mm_mul_ps(iq1,jq0);
 758
 759             /* REACTION-FIELD ELECTROSTATICS */
 760             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 761
 762             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 763
 764             fscal            = felec;
 765
 766             fscal            = _mm_and_ps(fscal,cutoff_mask);
 767
 768              /* Update vectorial force */
 769             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 770             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 771             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 772
 773             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 774             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 775             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 776
 777             }
 778
 779             /**************************
 780              * CALCULATE INTERACTIONS *
 781              **************************/
 782
 783             if (gmx_mm_any_lt(rsq20,rcutoff2))
 784             {
 785
 786             /* Compute parameters for interactions between i and j atoms */
 787             qq20             = _mm_mul_ps(iq2,jq0);
 788
 789             /* REACTION-FIELD ELECTROSTATICS */
 790             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 791
 792             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 793
 794             fscal            = felec;
 795
 796             fscal            = _mm_and_ps(fscal,cutoff_mask);
 797
 798              /* Update vectorial force */
 799             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 800             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 801             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 802
 803             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 804             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 805             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 806
 807             }
 808
 809             fjptrA             = f+j_coord_offsetA;
 810             fjptrB             = f+j_coord_offsetB;
 811             fjptrC             = f+j_coord_offsetC;
 812             fjptrD             = f+j_coord_offsetD;
 813
 814             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 815
 816             /* Inner loop uses 99 flops */
 817         }
 818
 819         if(jidx<j_index_end)
 820         {
 821
 822             /* Get j neighbor index, and coordinate index */
 823             jnrlistA         = jjnr[jidx];
 824             jnrlistB         = jjnr[jidx+1];
 825             jnrlistC         = jjnr[jidx+2];
 826             jnrlistD         = jjnr[jidx+3];
 827             /* Sign of each element will be negative for non-real atoms.
 828              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 829              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 830              */
 831             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 832             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 833             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 834             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 835             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 836             j_coord_offsetA  = DIM*jnrA;
 837             j_coord_offsetB  = DIM*jnrB;
 838             j_coord_offsetC  = DIM*jnrC;
 839             j_coord_offsetD  = DIM*jnrD;
 840
 841             /* load j atom coordinates */
 842             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 843                                               x+j_coord_offsetC,x+j_coord_offsetD,
 844                                               &jx0,&jy0,&jz0);
 845
 846             /* Calculate displacement vector */
 847             dx00             = _mm_sub_ps(ix0,jx0);
 848             dy00             = _mm_sub_ps(iy0,jy0);
 849             dz00             = _mm_sub_ps(iz0,jz0);
 850             dx10             = _mm_sub_ps(ix1,jx0);
 851             dy10             = _mm_sub_ps(iy1,jy0);
 852             dz10             = _mm_sub_ps(iz1,jz0);
 853             dx20             = _mm_sub_ps(ix2,jx0);
 854             dy20             = _mm_sub_ps(iy2,jy0);
 855             dz20             = _mm_sub_ps(iz2,jz0);
 856
 857             /* Calculate squared distance and things based on it */
 858             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 859             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 860             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 861
 862             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 863             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 864             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 865
 866             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 867             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 868             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 869
 870             /* Load parameters for j particles */
 871             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 872                                                               charge+jnrC+0,charge+jnrD+0);
 873
 874             fjx0             = _mm_setzero_ps();
 875             fjy0             = _mm_setzero_ps();
 876             fjz0             = _mm_setzero_ps();
 877
 878             /**************************
 879              * CALCULATE INTERACTIONS *
 880              **************************/
 881
 882             if (gmx_mm_any_lt(rsq00,rcutoff2))
 883             {
 884
 885             /* Compute parameters for interactions between i and j atoms */
 886             qq00             = _mm_mul_ps(iq0,jq0);
 887
 888             /* REACTION-FIELD ELECTROSTATICS */
 889             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 890
 891             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 892
 893             fscal            = felec;
 894
 895             fscal            = _mm_and_ps(fscal,cutoff_mask);
 896
 897             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 898
 899              /* Update vectorial force */
 900             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 901             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 902             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 903
 904             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 905             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 906             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 907
 908             }
 909
 910             /**************************
 911              * CALCULATE INTERACTIONS *
 912              **************************/
 913
 914             if (gmx_mm_any_lt(rsq10,rcutoff2))
 915             {
 916
 917             /* Compute parameters for interactions between i and j atoms */
 918             qq10             = _mm_mul_ps(iq1,jq0);
 919
 920             /* REACTION-FIELD ELECTROSTATICS */
 921             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 922
 923             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 924
 925             fscal            = felec;
 926
 927             fscal            = _mm_and_ps(fscal,cutoff_mask);
 928
 929             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 930
 931              /* Update vectorial force */
 932             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 933             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 934             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 935
 936             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 937             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 938             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 939
 940             }
 941
 942             /**************************
 943              * CALCULATE INTERACTIONS *
 944              **************************/
 945
 946             if (gmx_mm_any_lt(rsq20,rcutoff2))
 947             {
 948
 949             /* Compute parameters for interactions between i and j atoms */
 950             qq20             = _mm_mul_ps(iq2,jq0);
 951
 952             /* REACTION-FIELD ELECTROSTATICS */
 953             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 954
 955             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 956
 957             fscal            = felec;
 958
 959             fscal            = _mm_and_ps(fscal,cutoff_mask);
 960
 961             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 962
 963              /* Update vectorial force */
 964             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 965             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 966             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 967
 968             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 969             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 970             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 971
 972             }
 973
 974             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 975             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 976             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 977             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 978
 979             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 980
 981             /* Inner loop uses 99 flops */
 982         }
 983
 984         /* End of innermost loop */
 985
 986         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 987                                               f+i_coord_offset,fshift+i_shift_offset);
 988
 989         /* Increment number of inner iterations */
 990         inneriter                  += j_index_end - j_index_start;
 991
 992         /* Outer loop uses 18 flops */
 993     }
 994
 995     /* Increment number of outer iterations */
 996     outeriter        += nri;
 997
 998     /* Update outer/inner flops */
 999
1000     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*99);
1001 }