src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRF_VdwLJ_GeomW3P1_avx_128_fma_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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  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_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_avx_128_fma_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_avx_128_fma_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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  92     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  93     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 100     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 101     __m128d          dummy_mask,cutoff_mask;
 102     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 103     __m128d          one     = _mm_set1_pd(1.0);
 104     __m128d          two     = _mm_set1_pd(2.0);
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = _mm_set1_pd(fr->epsfac);
 117     charge           = mdatoms->chargeA;
 118     krf              = _mm_set1_pd(fr->ic->k_rf);
 119     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 120     crf              = _mm_set1_pd(fr->ic->c_rf);
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 128     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 129     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 130     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 131
 132     /* Avoid stupid compiler warnings */
 133     jnrA = jnrB = 0;
 134     j_coord_offsetA = 0;
 135     j_coord_offsetB = 0;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     /* Start outer loop over neighborlists */
 141     for(iidx=0; iidx<nri; iidx++)
 142     {
 143         /* Load shift vector for this list */
 144         i_shift_offset   = DIM*shiftidx[iidx];
 145
 146         /* Load limits for loop over neighbors */
 147         j_index_start    = jindex[iidx];
 148         j_index_end      = jindex[iidx+1];
 149
 150         /* Get outer coordinate index */
 151         inr              = iinr[iidx];
 152         i_coord_offset   = DIM*inr;
 153
 154         /* Load i particle coords and add shift vector */
 155         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 156                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 157
 158         fix0             = _mm_setzero_pd();
 159         fiy0             = _mm_setzero_pd();
 160         fiz0             = _mm_setzero_pd();
 161         fix1             = _mm_setzero_pd();
 162         fiy1             = _mm_setzero_pd();
 163         fiz1             = _mm_setzero_pd();
 164         fix2             = _mm_setzero_pd();
 165         fiy2             = _mm_setzero_pd();
 166         fiz2             = _mm_setzero_pd();
 167
 168         /* Reset potential sums */
 169         velecsum         = _mm_setzero_pd();
 170         vvdwsum          = _mm_setzero_pd();
 171
 172         /* Start inner kernel loop */
 173         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 174         {
 175
 176             /* Get j neighbor index, and coordinate index */
 177             jnrA             = jjnr[jidx];
 178             jnrB             = jjnr[jidx+1];
 179             j_coord_offsetA  = DIM*jnrA;
 180             j_coord_offsetB  = DIM*jnrB;
 181
 182             /* load j atom coordinates */
 183             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 184                                               &jx0,&jy0,&jz0);
 185
 186             /* Calculate displacement vector */
 187             dx00             = _mm_sub_pd(ix0,jx0);
 188             dy00             = _mm_sub_pd(iy0,jy0);
 189             dz00             = _mm_sub_pd(iz0,jz0);
 190             dx10             = _mm_sub_pd(ix1,jx0);
 191             dy10             = _mm_sub_pd(iy1,jy0);
 192             dz10             = _mm_sub_pd(iz1,jz0);
 193             dx20             = _mm_sub_pd(ix2,jx0);
 194             dy20             = _mm_sub_pd(iy2,jy0);
 195             dz20             = _mm_sub_pd(iz2,jz0);
 196
 197             /* Calculate squared distance and things based on it */
 198             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 199             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 200             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 201
 202             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 203             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 204             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 205
 206             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 207             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 208             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 209
 210             /* Load parameters for j particles */
 211             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 212             vdwjidx0A        = 2*vdwtype[jnrA+0];
 213             vdwjidx0B        = 2*vdwtype[jnrB+0];
 214
 215             fjx0             = _mm_setzero_pd();
 216             fjy0             = _mm_setzero_pd();
 217             fjz0             = _mm_setzero_pd();
 218
 219             /**************************
 220              * CALCULATE INTERACTIONS *
 221              **************************/
 222
 223             /* Compute parameters for interactions between i and j atoms */
 224             qq00             = _mm_mul_pd(iq0,jq0);
 225             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 226                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 227
 228             /* REACTION-FIELD ELECTROSTATICS */
 229             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 230             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 231
 232             /* LENNARD-JONES DISPERSION/REPULSION */
 233
 234             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 235             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 236             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 237             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 238             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 239
 240             /* Update potential sum for this i atom from the interaction with this j atom. */
 241             velecsum         = _mm_add_pd(velecsum,velec);
 242             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 243
 244             fscal            = _mm_add_pd(felec,fvdw);
 245
 246             /* Update vectorial force */
 247             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 248             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 249             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 250
 251             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 252             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 253             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 254
 255             /**************************
 256              * CALCULATE INTERACTIONS *
 257              **************************/
 258
 259             /* Compute parameters for interactions between i and j atoms */
 260             qq10             = _mm_mul_pd(iq1,jq0);
 261
 262             /* REACTION-FIELD ELECTROSTATICS */
 263             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 264             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 265
 266             /* Update potential sum for this i atom from the interaction with this j atom. */
 267             velecsum         = _mm_add_pd(velecsum,velec);
 268
 269             fscal            = felec;
 270
 271             /* Update vectorial force */
 272             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 273             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 274             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 275
 276             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 277             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 278             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 279
 280             /**************************
 281              * CALCULATE INTERACTIONS *
 282              **************************/
 283
 284             /* Compute parameters for interactions between i and j atoms */
 285             qq20             = _mm_mul_pd(iq2,jq0);
 286
 287             /* REACTION-FIELD ELECTROSTATICS */
 288             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 289             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 290
 291             /* Update potential sum for this i atom from the interaction with this j atom. */
 292             velecsum         = _mm_add_pd(velecsum,velec);
 293
 294             fscal            = felec;
 295
 296             /* Update vectorial force */
 297             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 298             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 299             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 300
 301             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 302             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 303             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 304
 305             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 306
 307             /* Inner loop uses 120 flops */
 308         }
 309
 310         if(jidx<j_index_end)
 311         {
 312
 313             jnrA             = jjnr[jidx];
 314             j_coord_offsetA  = DIM*jnrA;
 315
 316             /* load j atom coordinates */
 317             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 318                                               &jx0,&jy0,&jz0);
 319
 320             /* Calculate displacement vector */
 321             dx00             = _mm_sub_pd(ix0,jx0);
 322             dy00             = _mm_sub_pd(iy0,jy0);
 323             dz00             = _mm_sub_pd(iz0,jz0);
 324             dx10             = _mm_sub_pd(ix1,jx0);
 325             dy10             = _mm_sub_pd(iy1,jy0);
 326             dz10             = _mm_sub_pd(iz1,jz0);
 327             dx20             = _mm_sub_pd(ix2,jx0);
 328             dy20             = _mm_sub_pd(iy2,jy0);
 329             dz20             = _mm_sub_pd(iz2,jz0);
 330
 331             /* Calculate squared distance and things based on it */
 332             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 333             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 334             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 335
 336             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 337             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 338             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 339
 340             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 341             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 342             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 343
 344             /* Load parameters for j particles */
 345             jq0              = _mm_load_sd(charge+jnrA+0);
 346             vdwjidx0A        = 2*vdwtype[jnrA+0];
 347
 348             fjx0             = _mm_setzero_pd();
 349             fjy0             = _mm_setzero_pd();
 350             fjz0             = _mm_setzero_pd();
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             /* Compute parameters for interactions between i and j atoms */
 357             qq00             = _mm_mul_pd(iq0,jq0);
 358             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 359
 360             /* REACTION-FIELD ELECTROSTATICS */
 361             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 362             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 363
 364             /* LENNARD-JONES DISPERSION/REPULSION */
 365
 366             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 367             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 368             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 369             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 370             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 371
 372             /* Update potential sum for this i atom from the interaction with this j atom. */
 373             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 374             velecsum         = _mm_add_pd(velecsum,velec);
 375             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 376             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 377
 378             fscal            = _mm_add_pd(felec,fvdw);
 379
 380             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 381
 382             /* Update vectorial force */
 383             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 384             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 385             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 386
 387             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 388             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 389             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             /* Compute parameters for interactions between i and j atoms */
 396             qq10             = _mm_mul_pd(iq1,jq0);
 397
 398             /* REACTION-FIELD ELECTROSTATICS */
 399             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 400             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 401
 402             /* Update potential sum for this i atom from the interaction with this j atom. */
 403             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 404             velecsum         = _mm_add_pd(velecsum,velec);
 405
 406             fscal            = felec;
 407
 408             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 409
 410             /* Update vectorial force */
 411             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 412             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 413             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 414
 415             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 416             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 417             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 418
 419             /**************************
 420              * CALCULATE INTERACTIONS *
 421              **************************/
 422
 423             /* Compute parameters for interactions between i and j atoms */
 424             qq20             = _mm_mul_pd(iq2,jq0);
 425
 426             /* REACTION-FIELD ELECTROSTATICS */
 427             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 428             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 429
 430             /* Update potential sum for this i atom from the interaction with this j atom. */
 431             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 432             velecsum         = _mm_add_pd(velecsum,velec);
 433
 434             fscal            = felec;
 435
 436             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 437
 438             /* Update vectorial force */
 439             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 440             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 441             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 442
 443             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 444             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 445             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 446
 447             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 448
 449             /* Inner loop uses 120 flops */
 450         }
 451
 452         /* End of innermost loop */
 453
 454         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 455                                               f+i_coord_offset,fshift+i_shift_offset);
 456
 457         ggid                        = gid[iidx];
 458         /* Update potential energies */
 459         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 460         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 461
 462         /* Increment number of inner iterations */
 463         inneriter                  += j_index_end - j_index_start;
 464
 465         /* Outer loop uses 20 flops */
 466     }
 467
 468     /* Increment number of outer iterations */
 469     outeriter        += nri;
 470
 471     /* Update outer/inner flops */
 472
 473     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*120);
 474 }
 475 /*
 476  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_128_fma_double
 477  * Electrostatics interaction: ReactionField
 478  * VdW interaction:            LennardJones
 479  * Geometry:                   Water3-Particle
 480  * Calculate force/pot:        Force
 481  */
 482 void
 483 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_128_fma_double
 484                     (t_nblist                    * gmx_restrict       nlist,
 485                      rvec                        * gmx_restrict          xx,
 486                      rvec                        * gmx_restrict          ff,
 487                      t_forcerec                  * gmx_restrict          fr,
 488                      t_mdatoms                   * gmx_restrict     mdatoms,
 489                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 490                      t_nrnb                      * gmx_restrict        nrnb)
 491 {
 492     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 493      * just 0 for non-waters.
 494      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 495      * jnr indices corresponding to data put in the four positions in the SIMD register.
 496      */
 497     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 498     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 499     int              jnrA,jnrB;
 500     int              j_coord_offsetA,j_coord_offsetB;
 501     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 502     real             rcutoff_scalar;
 503     real             *shiftvec,*fshift,*x,*f;
 504     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 505     int              vdwioffset0;
 506     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 507     int              vdwioffset1;
 508     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 509     int              vdwioffset2;
 510     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 511     int              vdwjidx0A,vdwjidx0B;
 512     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 513     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 514     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 515     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 516     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 517     real             *charge;
 518     int              nvdwtype;
 519     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 520     int              *vdwtype;
 521     real             *vdwparam;
 522     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 523     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 524     __m128d          dummy_mask,cutoff_mask;
 525     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 526     __m128d          one     = _mm_set1_pd(1.0);
 527     __m128d          two     = _mm_set1_pd(2.0);
 528     x                = xx[0];
 529     f                = ff[0];
 530
 531     nri              = nlist->nri;
 532     iinr             = nlist->iinr;
 533     jindex           = nlist->jindex;
 534     jjnr             = nlist->jjnr;
 535     shiftidx         = nlist->shift;
 536     gid              = nlist->gid;
 537     shiftvec         = fr->shift_vec[0];
 538     fshift           = fr->fshift[0];
 539     facel            = _mm_set1_pd(fr->epsfac);
 540     charge           = mdatoms->chargeA;
 541     krf              = _mm_set1_pd(fr->ic->k_rf);
 542     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 543     crf              = _mm_set1_pd(fr->ic->c_rf);
 544     nvdwtype         = fr->ntype;
 545     vdwparam         = fr->nbfp;
 546     vdwtype          = mdatoms->typeA;
 547
 548     /* Setup water-specific parameters */
 549     inr              = nlist->iinr[0];
 550     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 551     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 552     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 553     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 554
 555     /* Avoid stupid compiler warnings */
 556     jnrA = jnrB = 0;
 557     j_coord_offsetA = 0;
 558     j_coord_offsetB = 0;
 559
 560     outeriter        = 0;
 561     inneriter        = 0;
 562
 563     /* Start outer loop over neighborlists */
 564     for(iidx=0; iidx<nri; iidx++)
 565     {
 566         /* Load shift vector for this list */
 567         i_shift_offset   = DIM*shiftidx[iidx];
 568
 569         /* Load limits for loop over neighbors */
 570         j_index_start    = jindex[iidx];
 571         j_index_end      = jindex[iidx+1];
 572
 573         /* Get outer coordinate index */
 574         inr              = iinr[iidx];
 575         i_coord_offset   = DIM*inr;
 576
 577         /* Load i particle coords and add shift vector */
 578         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 579                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 580
 581         fix0             = _mm_setzero_pd();
 582         fiy0             = _mm_setzero_pd();
 583         fiz0             = _mm_setzero_pd();
 584         fix1             = _mm_setzero_pd();
 585         fiy1             = _mm_setzero_pd();
 586         fiz1             = _mm_setzero_pd();
 587         fix2             = _mm_setzero_pd();
 588         fiy2             = _mm_setzero_pd();
 589         fiz2             = _mm_setzero_pd();
 590
 591         /* Start inner kernel loop */
 592         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 593         {
 594
 595             /* Get j neighbor index, and coordinate index */
 596             jnrA             = jjnr[jidx];
 597             jnrB             = jjnr[jidx+1];
 598             j_coord_offsetA  = DIM*jnrA;
 599             j_coord_offsetB  = DIM*jnrB;
 600
 601             /* load j atom coordinates */
 602             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 603                                               &jx0,&jy0,&jz0);
 604
 605             /* Calculate displacement vector */
 606             dx00             = _mm_sub_pd(ix0,jx0);
 607             dy00             = _mm_sub_pd(iy0,jy0);
 608             dz00             = _mm_sub_pd(iz0,jz0);
 609             dx10             = _mm_sub_pd(ix1,jx0);
 610             dy10             = _mm_sub_pd(iy1,jy0);
 611             dz10             = _mm_sub_pd(iz1,jz0);
 612             dx20             = _mm_sub_pd(ix2,jx0);
 613             dy20             = _mm_sub_pd(iy2,jy0);
 614             dz20             = _mm_sub_pd(iz2,jz0);
 615
 616             /* Calculate squared distance and things based on it */
 617             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 618             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 619             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 620
 621             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 622             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 623             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 624
 625             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 626             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 627             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 628
 629             /* Load parameters for j particles */
 630             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 631             vdwjidx0A        = 2*vdwtype[jnrA+0];
 632             vdwjidx0B        = 2*vdwtype[jnrB+0];
 633
 634             fjx0             = _mm_setzero_pd();
 635             fjy0             = _mm_setzero_pd();
 636             fjz0             = _mm_setzero_pd();
 637
 638             /**************************
 639              * CALCULATE INTERACTIONS *
 640              **************************/
 641
 642             /* Compute parameters for interactions between i and j atoms */
 643             qq00             = _mm_mul_pd(iq0,jq0);
 644             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 645                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 646
 647             /* REACTION-FIELD ELECTROSTATICS */
 648             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 649
 650             /* LENNARD-JONES DISPERSION/REPULSION */
 651
 652             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 653             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 654
 655             fscal            = _mm_add_pd(felec,fvdw);
 656
 657             /* Update vectorial force */
 658             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 659             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 660             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 661
 662             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 663             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 664             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 665
 666             /**************************
 667              * CALCULATE INTERACTIONS *
 668              **************************/
 669
 670             /* Compute parameters for interactions between i and j atoms */
 671             qq10             = _mm_mul_pd(iq1,jq0);
 672
 673             /* REACTION-FIELD ELECTROSTATICS */
 674             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 675
 676             fscal            = felec;
 677
 678             /* Update vectorial force */
 679             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 680             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 681             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 682
 683             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 684             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 685             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 686
 687             /**************************
 688              * CALCULATE INTERACTIONS *
 689              **************************/
 690
 691             /* Compute parameters for interactions between i and j atoms */
 692             qq20             = _mm_mul_pd(iq2,jq0);
 693
 694             /* REACTION-FIELD ELECTROSTATICS */
 695             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 696
 697             fscal            = felec;
 698
 699             /* Update vectorial force */
 700             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 701             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 702             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 703
 704             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 705             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 706             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 707
 708             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 709
 710             /* Inner loop uses 100 flops */
 711         }
 712
 713         if(jidx<j_index_end)
 714         {
 715
 716             jnrA             = jjnr[jidx];
 717             j_coord_offsetA  = DIM*jnrA;
 718
 719             /* load j atom coordinates */
 720             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 721                                               &jx0,&jy0,&jz0);
 722
 723             /* Calculate displacement vector */
 724             dx00             = _mm_sub_pd(ix0,jx0);
 725             dy00             = _mm_sub_pd(iy0,jy0);
 726             dz00             = _mm_sub_pd(iz0,jz0);
 727             dx10             = _mm_sub_pd(ix1,jx0);
 728             dy10             = _mm_sub_pd(iy1,jy0);
 729             dz10             = _mm_sub_pd(iz1,jz0);
 730             dx20             = _mm_sub_pd(ix2,jx0);
 731             dy20             = _mm_sub_pd(iy2,jy0);
 732             dz20             = _mm_sub_pd(iz2,jz0);
 733
 734             /* Calculate squared distance and things based on it */
 735             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 736             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 737             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 738
 739             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 740             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 741             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 742
 743             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 744             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 745             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 746
 747             /* Load parameters for j particles */
 748             jq0              = _mm_load_sd(charge+jnrA+0);
 749             vdwjidx0A        = 2*vdwtype[jnrA+0];
 750
 751             fjx0             = _mm_setzero_pd();
 752             fjy0             = _mm_setzero_pd();
 753             fjz0             = _mm_setzero_pd();
 754
 755             /**************************
 756              * CALCULATE INTERACTIONS *
 757              **************************/
 758
 759             /* Compute parameters for interactions between i and j atoms */
 760             qq00             = _mm_mul_pd(iq0,jq0);
 761             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 762
 763             /* REACTION-FIELD ELECTROSTATICS */
 764             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 765
 766             /* LENNARD-JONES DISPERSION/REPULSION */
 767
 768             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 769             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 770
 771             fscal            = _mm_add_pd(felec,fvdw);
 772
 773             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 774
 775             /* Update vectorial force */
 776             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 777             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 778             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 779
 780             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 781             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 782             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 783
 784             /**************************
 785              * CALCULATE INTERACTIONS *
 786              **************************/
 787
 788             /* Compute parameters for interactions between i and j atoms */
 789             qq10             = _mm_mul_pd(iq1,jq0);
 790
 791             /* REACTION-FIELD ELECTROSTATICS */
 792             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 793
 794             fscal            = felec;
 795
 796             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 797
 798             /* Update vectorial force */
 799             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 800             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 801             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 802
 803             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 804             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 805             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 806
 807             /**************************
 808              * CALCULATE INTERACTIONS *
 809              **************************/
 810
 811             /* Compute parameters for interactions between i and j atoms */
 812             qq20             = _mm_mul_pd(iq2,jq0);
 813
 814             /* REACTION-FIELD ELECTROSTATICS */
 815             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 816
 817             fscal            = felec;
 818
 819             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 820
 821             /* Update vectorial force */
 822             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 823             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 824             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 825
 826             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 827             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 828             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 829
 830             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 831
 832             /* Inner loop uses 100 flops */
 833         }
 834
 835         /* End of innermost loop */
 836
 837         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 838                                               f+i_coord_offset,fshift+i_shift_offset);
 839
 840         /* Increment number of inner iterations */
 841         inneriter                  += j_index_end - j_index_start;
 842
 843         /* Outer loop uses 18 flops */
 844     }
 845
 846     /* Increment number of outer iterations */
 847     outeriter        += nri;
 848
 849     /* Update outer/inner flops */
 850
 851     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*100);
 852 }