src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRF_VdwNone_GeomW3P1_sse2_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 sse2_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_sse2_single.h"
  50 #include "kernelutil_x86_sse2_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_sse2_single
  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_sse2_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 SSE, 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           tx,ty,tz,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     /* Avoid stupid compiler warnings */
 126     jnrA = jnrB = jnrC = jnrD = 0;
 127     j_coord_offsetA = 0;
 128     j_coord_offsetB = 0;
 129     j_coord_offsetC = 0;
 130     j_coord_offsetD = 0;
 131
 132     outeriter        = 0;
 133     inneriter        = 0;
 134
 135     for(iidx=0;iidx<4*DIM;iidx++)
 136     {
 137         scratch[iidx] = 0.0;
 138     }
 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_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 156                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 157
 158         fix0             = _mm_setzero_ps();
 159         fiy0             = _mm_setzero_ps();
 160         fiz0             = _mm_setzero_ps();
 161         fix1             = _mm_setzero_ps();
 162         fiy1             = _mm_setzero_ps();
 163         fiz1             = _mm_setzero_ps();
 164         fix2             = _mm_setzero_ps();
 165         fiy2             = _mm_setzero_ps();
 166         fiz2             = _mm_setzero_ps();
 167
 168         /* Reset potential sums */
 169         velecsum         = _mm_setzero_ps();
 170
 171         /* Start inner kernel loop */
 172         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 173         {
 174
 175             /* Get j neighbor index, and coordinate index */
 176             jnrA             = jjnr[jidx];
 177             jnrB             = jjnr[jidx+1];
 178             jnrC             = jjnr[jidx+2];
 179             jnrD             = jjnr[jidx+3];
 180             j_coord_offsetA  = DIM*jnrA;
 181             j_coord_offsetB  = DIM*jnrB;
 182             j_coord_offsetC  = DIM*jnrC;
 183             j_coord_offsetD  = DIM*jnrD;
 184
 185             /* load j atom coordinates */
 186             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 187                                               x+j_coord_offsetC,x+j_coord_offsetD,
 188                                               &jx0,&jy0,&jz0);
 189
 190             /* Calculate displacement vector */
 191             dx00             = _mm_sub_ps(ix0,jx0);
 192             dy00             = _mm_sub_ps(iy0,jy0);
 193             dz00             = _mm_sub_ps(iz0,jz0);
 194             dx10             = _mm_sub_ps(ix1,jx0);
 195             dy10             = _mm_sub_ps(iy1,jy0);
 196             dz10             = _mm_sub_ps(iz1,jz0);
 197             dx20             = _mm_sub_ps(ix2,jx0);
 198             dy20             = _mm_sub_ps(iy2,jy0);
 199             dz20             = _mm_sub_ps(iz2,jz0);
 200
 201             /* Calculate squared distance and things based on it */
 202             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 203             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 204             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 205
 206             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 207             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 208             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 209
 210             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 211             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 212             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 213
 214             /* Load parameters for j particles */
 215             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 216                                                               charge+jnrC+0,charge+jnrD+0);
 217
 218             fjx0             = _mm_setzero_ps();
 219             fjy0             = _mm_setzero_ps();
 220             fjz0             = _mm_setzero_ps();
 221
 222             /**************************
 223              * CALCULATE INTERACTIONS *
 224              **************************/
 225
 226             /* Compute parameters for interactions between i and j atoms */
 227             qq00             = _mm_mul_ps(iq0,jq0);
 228
 229             /* REACTION-FIELD ELECTROSTATICS */
 230             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 231             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 232
 233             /* Update potential sum for this i atom from the interaction with this j atom. */
 234             velecsum         = _mm_add_ps(velecsum,velec);
 235
 236             fscal            = felec;
 237
 238             /* Calculate temporary vectorial force */
 239             tx               = _mm_mul_ps(fscal,dx00);
 240             ty               = _mm_mul_ps(fscal,dy00);
 241             tz               = _mm_mul_ps(fscal,dz00);
 242
 243             /* Update vectorial force */
 244             fix0             = _mm_add_ps(fix0,tx);
 245             fiy0             = _mm_add_ps(fiy0,ty);
 246             fiz0             = _mm_add_ps(fiz0,tz);
 247
 248             fjx0             = _mm_add_ps(fjx0,tx);
 249             fjy0             = _mm_add_ps(fjy0,ty);
 250             fjz0             = _mm_add_ps(fjz0,tz);
 251
 252             /**************************
 253              * CALCULATE INTERACTIONS *
 254              **************************/
 255
 256             /* Compute parameters for interactions between i and j atoms */
 257             qq10             = _mm_mul_ps(iq1,jq0);
 258
 259             /* REACTION-FIELD ELECTROSTATICS */
 260             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 261             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 262
 263             /* Update potential sum for this i atom from the interaction with this j atom. */
 264             velecsum         = _mm_add_ps(velecsum,velec);
 265
 266             fscal            = felec;
 267
 268             /* Calculate temporary vectorial force */
 269             tx               = _mm_mul_ps(fscal,dx10);
 270             ty               = _mm_mul_ps(fscal,dy10);
 271             tz               = _mm_mul_ps(fscal,dz10);
 272
 273             /* Update vectorial force */
 274             fix1             = _mm_add_ps(fix1,tx);
 275             fiy1             = _mm_add_ps(fiy1,ty);
 276             fiz1             = _mm_add_ps(fiz1,tz);
 277
 278             fjx0             = _mm_add_ps(fjx0,tx);
 279             fjy0             = _mm_add_ps(fjy0,ty);
 280             fjz0             = _mm_add_ps(fjz0,tz);
 281
 282             /**************************
 283              * CALCULATE INTERACTIONS *
 284              **************************/
 285
 286             /* Compute parameters for interactions between i and j atoms */
 287             qq20             = _mm_mul_ps(iq2,jq0);
 288
 289             /* REACTION-FIELD ELECTROSTATICS */
 290             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 291             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 292
 293             /* Update potential sum for this i atom from the interaction with this j atom. */
 294             velecsum         = _mm_add_ps(velecsum,velec);
 295
 296             fscal            = felec;
 297
 298             /* Calculate temporary vectorial force */
 299             tx               = _mm_mul_ps(fscal,dx20);
 300             ty               = _mm_mul_ps(fscal,dy20);
 301             tz               = _mm_mul_ps(fscal,dz20);
 302
 303             /* Update vectorial force */
 304             fix2             = _mm_add_ps(fix2,tx);
 305             fiy2             = _mm_add_ps(fiy2,ty);
 306             fiz2             = _mm_add_ps(fiz2,tz);
 307
 308             fjx0             = _mm_add_ps(fjx0,tx);
 309             fjy0             = _mm_add_ps(fjy0,ty);
 310             fjz0             = _mm_add_ps(fjz0,tz);
 311
 312             fjptrA             = f+j_coord_offsetA;
 313             fjptrB             = f+j_coord_offsetB;
 314             fjptrC             = f+j_coord_offsetC;
 315             fjptrD             = f+j_coord_offsetD;
 316
 317             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 318
 319             /* Inner loop uses 96 flops */
 320         }
 321
 322         if(jidx<j_index_end)
 323         {
 324
 325             /* Get j neighbor index, and coordinate index */
 326             jnrlistA         = jjnr[jidx];
 327             jnrlistB         = jjnr[jidx+1];
 328             jnrlistC         = jjnr[jidx+2];
 329             jnrlistD         = jjnr[jidx+3];
 330             /* Sign of each element will be negative for non-real atoms.
 331              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 332              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 333              */
 334             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 335             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 336             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 337             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 338             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 339             j_coord_offsetA  = DIM*jnrA;
 340             j_coord_offsetB  = DIM*jnrB;
 341             j_coord_offsetC  = DIM*jnrC;
 342             j_coord_offsetD  = DIM*jnrD;
 343
 344             /* load j atom coordinates */
 345             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 346                                               x+j_coord_offsetC,x+j_coord_offsetD,
 347                                               &jx0,&jy0,&jz0);
 348
 349             /* Calculate displacement vector */
 350             dx00             = _mm_sub_ps(ix0,jx0);
 351             dy00             = _mm_sub_ps(iy0,jy0);
 352             dz00             = _mm_sub_ps(iz0,jz0);
 353             dx10             = _mm_sub_ps(ix1,jx0);
 354             dy10             = _mm_sub_ps(iy1,jy0);
 355             dz10             = _mm_sub_ps(iz1,jz0);
 356             dx20             = _mm_sub_ps(ix2,jx0);
 357             dy20             = _mm_sub_ps(iy2,jy0);
 358             dz20             = _mm_sub_ps(iz2,jz0);
 359
 360             /* Calculate squared distance and things based on it */
 361             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 362             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 363             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 364
 365             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 366             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 367             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 368
 369             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 370             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 371             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 372
 373             /* Load parameters for j particles */
 374             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 375                                                               charge+jnrC+0,charge+jnrD+0);
 376
 377             fjx0             = _mm_setzero_ps();
 378             fjy0             = _mm_setzero_ps();
 379             fjz0             = _mm_setzero_ps();
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             /* Compute parameters for interactions between i and j atoms */
 386             qq00             = _mm_mul_ps(iq0,jq0);
 387
 388             /* REACTION-FIELD ELECTROSTATICS */
 389             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 390             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 391
 392             /* Update potential sum for this i atom from the interaction with this j atom. */
 393             velec            = _mm_andnot_ps(dummy_mask,velec);
 394             velecsum         = _mm_add_ps(velecsum,velec);
 395
 396             fscal            = felec;
 397
 398             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 399
 400             /* Calculate temporary vectorial force */
 401             tx               = _mm_mul_ps(fscal,dx00);
 402             ty               = _mm_mul_ps(fscal,dy00);
 403             tz               = _mm_mul_ps(fscal,dz00);
 404
 405             /* Update vectorial force */
 406             fix0             = _mm_add_ps(fix0,tx);
 407             fiy0             = _mm_add_ps(fiy0,ty);
 408             fiz0             = _mm_add_ps(fiz0,tz);
 409
 410             fjx0             = _mm_add_ps(fjx0,tx);
 411             fjy0             = _mm_add_ps(fjy0,ty);
 412             fjz0             = _mm_add_ps(fjz0,tz);
 413
 414             /**************************
 415              * CALCULATE INTERACTIONS *
 416              **************************/
 417
 418             /* Compute parameters for interactions between i and j atoms */
 419             qq10             = _mm_mul_ps(iq1,jq0);
 420
 421             /* REACTION-FIELD ELECTROSTATICS */
 422             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 423             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 424
 425             /* Update potential sum for this i atom from the interaction with this j atom. */
 426             velec            = _mm_andnot_ps(dummy_mask,velec);
 427             velecsum         = _mm_add_ps(velecsum,velec);
 428
 429             fscal            = felec;
 430
 431             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = _mm_mul_ps(fscal,dx10);
 435             ty               = _mm_mul_ps(fscal,dy10);
 436             tz               = _mm_mul_ps(fscal,dz10);
 437
 438             /* Update vectorial force */
 439             fix1             = _mm_add_ps(fix1,tx);
 440             fiy1             = _mm_add_ps(fiy1,ty);
 441             fiz1             = _mm_add_ps(fiz1,tz);
 442
 443             fjx0             = _mm_add_ps(fjx0,tx);
 444             fjy0             = _mm_add_ps(fjy0,ty);
 445             fjz0             = _mm_add_ps(fjz0,tz);
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             /* Compute parameters for interactions between i and j atoms */
 452             qq20             = _mm_mul_ps(iq2,jq0);
 453
 454             /* REACTION-FIELD ELECTROSTATICS */
 455             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 456             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 457
 458             /* Update potential sum for this i atom from the interaction with this j atom. */
 459             velec            = _mm_andnot_ps(dummy_mask,velec);
 460             velecsum         = _mm_add_ps(velecsum,velec);
 461
 462             fscal            = felec;
 463
 464             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 465
 466             /* Calculate temporary vectorial force */
 467             tx               = _mm_mul_ps(fscal,dx20);
 468             ty               = _mm_mul_ps(fscal,dy20);
 469             tz               = _mm_mul_ps(fscal,dz20);
 470
 471             /* Update vectorial force */
 472             fix2             = _mm_add_ps(fix2,tx);
 473             fiy2             = _mm_add_ps(fiy2,ty);
 474             fiz2             = _mm_add_ps(fiz2,tz);
 475
 476             fjx0             = _mm_add_ps(fjx0,tx);
 477             fjy0             = _mm_add_ps(fjy0,ty);
 478             fjz0             = _mm_add_ps(fjz0,tz);
 479
 480             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 481             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 482             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 483             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 484
 485             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 486
 487             /* Inner loop uses 96 flops */
 488         }
 489
 490         /* End of innermost loop */
 491
 492         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 493                                               f+i_coord_offset,fshift+i_shift_offset);
 494
 495         ggid                        = gid[iidx];
 496         /* Update potential energies */
 497         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 498
 499         /* Increment number of inner iterations */
 500         inneriter                  += j_index_end - j_index_start;
 501
 502         /* Outer loop uses 19 flops */
 503     }
 504
 505     /* Increment number of outer iterations */
 506     outeriter        += nri;
 507
 508     /* Update outer/inner flops */
 509
 510     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*96);
 511 }
 512 /*
 513  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_F_sse2_single
 514  * Electrostatics interaction: ReactionField
 515  * VdW interaction:            None
 516  * Geometry:                   Water3-Particle
 517  * Calculate force/pot:        Force
 518  */
 519 void
 520 nb_kernel_ElecRF_VdwNone_GeomW3P1_F_sse2_single
 521                     (t_nblist                    * gmx_restrict       nlist,
 522                      rvec                        * gmx_restrict          xx,
 523                      rvec                        * gmx_restrict          ff,
 524                      t_forcerec                  * gmx_restrict          fr,
 525                      t_mdatoms                   * gmx_restrict     mdatoms,
 526                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 527                      t_nrnb                      * gmx_restrict        nrnb)
 528 {
 529     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 530      * just 0 for non-waters.
 531      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 532      * jnr indices corresponding to data put in the four positions in the SIMD register.
 533      */
 534     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 535     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 536     int              jnrA,jnrB,jnrC,jnrD;
 537     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 538     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 539     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 540     real             rcutoff_scalar;
 541     real             *shiftvec,*fshift,*x,*f;
 542     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 543     real             scratch[4*DIM];
 544     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 545     int              vdwioffset0;
 546     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 547     int              vdwioffset1;
 548     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 549     int              vdwioffset2;
 550     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 551     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 552     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 553     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 554     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 555     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 556     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 557     real             *charge;
 558     __m128           dummy_mask,cutoff_mask;
 559     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 560     __m128           one     = _mm_set1_ps(1.0);
 561     __m128           two     = _mm_set1_ps(2.0);
 562     x                = xx[0];
 563     f                = ff[0];
 564
 565     nri              = nlist->nri;
 566     iinr             = nlist->iinr;
 567     jindex           = nlist->jindex;
 568     jjnr             = nlist->jjnr;
 569     shiftidx         = nlist->shift;
 570     gid              = nlist->gid;
 571     shiftvec         = fr->shift_vec[0];
 572     fshift           = fr->fshift[0];
 573     facel            = _mm_set1_ps(fr->epsfac);
 574     charge           = mdatoms->chargeA;
 575     krf              = _mm_set1_ps(fr->ic->k_rf);
 576     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 577     crf              = _mm_set1_ps(fr->ic->c_rf);
 578
 579     /* Setup water-specific parameters */
 580     inr              = nlist->iinr[0];
 581     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 582     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 583     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 584
 585     /* Avoid stupid compiler warnings */
 586     jnrA = jnrB = jnrC = jnrD = 0;
 587     j_coord_offsetA = 0;
 588     j_coord_offsetB = 0;
 589     j_coord_offsetC = 0;
 590     j_coord_offsetD = 0;
 591
 592     outeriter        = 0;
 593     inneriter        = 0;
 594
 595     for(iidx=0;iidx<4*DIM;iidx++)
 596     {
 597         scratch[iidx] = 0.0;
 598     }
 599
 600     /* Start outer loop over neighborlists */
 601     for(iidx=0; iidx<nri; iidx++)
 602     {
 603         /* Load shift vector for this list */
 604         i_shift_offset   = DIM*shiftidx[iidx];
 605
 606         /* Load limits for loop over neighbors */
 607         j_index_start    = jindex[iidx];
 608         j_index_end      = jindex[iidx+1];
 609
 610         /* Get outer coordinate index */
 611         inr              = iinr[iidx];
 612         i_coord_offset   = DIM*inr;
 613
 614         /* Load i particle coords and add shift vector */
 615         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 616                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 617
 618         fix0             = _mm_setzero_ps();
 619         fiy0             = _mm_setzero_ps();
 620         fiz0             = _mm_setzero_ps();
 621         fix1             = _mm_setzero_ps();
 622         fiy1             = _mm_setzero_ps();
 623         fiz1             = _mm_setzero_ps();
 624         fix2             = _mm_setzero_ps();
 625         fiy2             = _mm_setzero_ps();
 626         fiz2             = _mm_setzero_ps();
 627
 628         /* Start inner kernel loop */
 629         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 630         {
 631
 632             /* Get j neighbor index, and coordinate index */
 633             jnrA             = jjnr[jidx];
 634             jnrB             = jjnr[jidx+1];
 635             jnrC             = jjnr[jidx+2];
 636             jnrD             = jjnr[jidx+3];
 637             j_coord_offsetA  = DIM*jnrA;
 638             j_coord_offsetB  = DIM*jnrB;
 639             j_coord_offsetC  = DIM*jnrC;
 640             j_coord_offsetD  = DIM*jnrD;
 641
 642             /* load j atom coordinates */
 643             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 644                                               x+j_coord_offsetC,x+j_coord_offsetD,
 645                                               &jx0,&jy0,&jz0);
 646
 647             /* Calculate displacement vector */
 648             dx00             = _mm_sub_ps(ix0,jx0);
 649             dy00             = _mm_sub_ps(iy0,jy0);
 650             dz00             = _mm_sub_ps(iz0,jz0);
 651             dx10             = _mm_sub_ps(ix1,jx0);
 652             dy10             = _mm_sub_ps(iy1,jy0);
 653             dz10             = _mm_sub_ps(iz1,jz0);
 654             dx20             = _mm_sub_ps(ix2,jx0);
 655             dy20             = _mm_sub_ps(iy2,jy0);
 656             dz20             = _mm_sub_ps(iz2,jz0);
 657
 658             /* Calculate squared distance and things based on it */
 659             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 660             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 661             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 662
 663             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 664             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 665             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 666
 667             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 668             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 669             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 670
 671             /* Load parameters for j particles */
 672             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 673                                                               charge+jnrC+0,charge+jnrD+0);
 674
 675             fjx0             = _mm_setzero_ps();
 676             fjy0             = _mm_setzero_ps();
 677             fjz0             = _mm_setzero_ps();
 678
 679             /**************************
 680              * CALCULATE INTERACTIONS *
 681              **************************/
 682
 683             /* Compute parameters for interactions between i and j atoms */
 684             qq00             = _mm_mul_ps(iq0,jq0);
 685
 686             /* REACTION-FIELD ELECTROSTATICS */
 687             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 688
 689             fscal            = felec;
 690
 691             /* Calculate temporary vectorial force */
 692             tx               = _mm_mul_ps(fscal,dx00);
 693             ty               = _mm_mul_ps(fscal,dy00);
 694             tz               = _mm_mul_ps(fscal,dz00);
 695
 696             /* Update vectorial force */
 697             fix0             = _mm_add_ps(fix0,tx);
 698             fiy0             = _mm_add_ps(fiy0,ty);
 699             fiz0             = _mm_add_ps(fiz0,tz);
 700
 701             fjx0             = _mm_add_ps(fjx0,tx);
 702             fjy0             = _mm_add_ps(fjy0,ty);
 703             fjz0             = _mm_add_ps(fjz0,tz);
 704
 705             /**************************
 706              * CALCULATE INTERACTIONS *
 707              **************************/
 708
 709             /* Compute parameters for interactions between i and j atoms */
 710             qq10             = _mm_mul_ps(iq1,jq0);
 711
 712             /* REACTION-FIELD ELECTROSTATICS */
 713             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 714
 715             fscal            = felec;
 716
 717             /* Calculate temporary vectorial force */
 718             tx               = _mm_mul_ps(fscal,dx10);
 719             ty               = _mm_mul_ps(fscal,dy10);
 720             tz               = _mm_mul_ps(fscal,dz10);
 721
 722             /* Update vectorial force */
 723             fix1             = _mm_add_ps(fix1,tx);
 724             fiy1             = _mm_add_ps(fiy1,ty);
 725             fiz1             = _mm_add_ps(fiz1,tz);
 726
 727             fjx0             = _mm_add_ps(fjx0,tx);
 728             fjy0             = _mm_add_ps(fjy0,ty);
 729             fjz0             = _mm_add_ps(fjz0,tz);
 730
 731             /**************************
 732              * CALCULATE INTERACTIONS *
 733              **************************/
 734
 735             /* Compute parameters for interactions between i and j atoms */
 736             qq20             = _mm_mul_ps(iq2,jq0);
 737
 738             /* REACTION-FIELD ELECTROSTATICS */
 739             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 740
 741             fscal            = felec;
 742
 743             /* Calculate temporary vectorial force */
 744             tx               = _mm_mul_ps(fscal,dx20);
 745             ty               = _mm_mul_ps(fscal,dy20);
 746             tz               = _mm_mul_ps(fscal,dz20);
 747
 748             /* Update vectorial force */
 749             fix2             = _mm_add_ps(fix2,tx);
 750             fiy2             = _mm_add_ps(fiy2,ty);
 751             fiz2             = _mm_add_ps(fiz2,tz);
 752
 753             fjx0             = _mm_add_ps(fjx0,tx);
 754             fjy0             = _mm_add_ps(fjy0,ty);
 755             fjz0             = _mm_add_ps(fjz0,tz);
 756
 757             fjptrA             = f+j_coord_offsetA;
 758             fjptrB             = f+j_coord_offsetB;
 759             fjptrC             = f+j_coord_offsetC;
 760             fjptrD             = f+j_coord_offsetD;
 761
 762             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 763
 764             /* Inner loop uses 81 flops */
 765         }
 766
 767         if(jidx<j_index_end)
 768         {
 769
 770             /* Get j neighbor index, and coordinate index */
 771             jnrlistA         = jjnr[jidx];
 772             jnrlistB         = jjnr[jidx+1];
 773             jnrlistC         = jjnr[jidx+2];
 774             jnrlistD         = jjnr[jidx+3];
 775             /* Sign of each element will be negative for non-real atoms.
 776              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 777              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 778              */
 779             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 780             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 781             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 782             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 783             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 784             j_coord_offsetA  = DIM*jnrA;
 785             j_coord_offsetB  = DIM*jnrB;
 786             j_coord_offsetC  = DIM*jnrC;
 787             j_coord_offsetD  = DIM*jnrD;
 788
 789             /* load j atom coordinates */
 790             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 791                                               x+j_coord_offsetC,x+j_coord_offsetD,
 792                                               &jx0,&jy0,&jz0);
 793
 794             /* Calculate displacement vector */
 795             dx00             = _mm_sub_ps(ix0,jx0);
 796             dy00             = _mm_sub_ps(iy0,jy0);
 797             dz00             = _mm_sub_ps(iz0,jz0);
 798             dx10             = _mm_sub_ps(ix1,jx0);
 799             dy10             = _mm_sub_ps(iy1,jy0);
 800             dz10             = _mm_sub_ps(iz1,jz0);
 801             dx20             = _mm_sub_ps(ix2,jx0);
 802             dy20             = _mm_sub_ps(iy2,jy0);
 803             dz20             = _mm_sub_ps(iz2,jz0);
 804
 805             /* Calculate squared distance and things based on it */
 806             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 807             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 808             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 809
 810             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 811             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 812             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 813
 814             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 815             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 816             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 817
 818             /* Load parameters for j particles */
 819             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 820                                                               charge+jnrC+0,charge+jnrD+0);
 821
 822             fjx0             = _mm_setzero_ps();
 823             fjy0             = _mm_setzero_ps();
 824             fjz0             = _mm_setzero_ps();
 825
 826             /**************************
 827              * CALCULATE INTERACTIONS *
 828              **************************/
 829
 830             /* Compute parameters for interactions between i and j atoms */
 831             qq00             = _mm_mul_ps(iq0,jq0);
 832
 833             /* REACTION-FIELD ELECTROSTATICS */
 834             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 835
 836             fscal            = felec;
 837
 838             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 839
 840             /* Calculate temporary vectorial force */
 841             tx               = _mm_mul_ps(fscal,dx00);
 842             ty               = _mm_mul_ps(fscal,dy00);
 843             tz               = _mm_mul_ps(fscal,dz00);
 844
 845             /* Update vectorial force */
 846             fix0             = _mm_add_ps(fix0,tx);
 847             fiy0             = _mm_add_ps(fiy0,ty);
 848             fiz0             = _mm_add_ps(fiz0,tz);
 849
 850             fjx0             = _mm_add_ps(fjx0,tx);
 851             fjy0             = _mm_add_ps(fjy0,ty);
 852             fjz0             = _mm_add_ps(fjz0,tz);
 853
 854             /**************************
 855              * CALCULATE INTERACTIONS *
 856              **************************/
 857
 858             /* Compute parameters for interactions between i and j atoms */
 859             qq10             = _mm_mul_ps(iq1,jq0);
 860
 861             /* REACTION-FIELD ELECTROSTATICS */
 862             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 863
 864             fscal            = felec;
 865
 866             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 867
 868             /* Calculate temporary vectorial force */
 869             tx               = _mm_mul_ps(fscal,dx10);
 870             ty               = _mm_mul_ps(fscal,dy10);
 871             tz               = _mm_mul_ps(fscal,dz10);
 872
 873             /* Update vectorial force */
 874             fix1             = _mm_add_ps(fix1,tx);
 875             fiy1             = _mm_add_ps(fiy1,ty);
 876             fiz1             = _mm_add_ps(fiz1,tz);
 877
 878             fjx0             = _mm_add_ps(fjx0,tx);
 879             fjy0             = _mm_add_ps(fjy0,ty);
 880             fjz0             = _mm_add_ps(fjz0,tz);
 881
 882             /**************************
 883              * CALCULATE INTERACTIONS *
 884              **************************/
 885
 886             /* Compute parameters for interactions between i and j atoms */
 887             qq20             = _mm_mul_ps(iq2,jq0);
 888
 889             /* REACTION-FIELD ELECTROSTATICS */
 890             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 891
 892             fscal            = felec;
 893
 894             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 895
 896             /* Calculate temporary vectorial force */
 897             tx               = _mm_mul_ps(fscal,dx20);
 898             ty               = _mm_mul_ps(fscal,dy20);
 899             tz               = _mm_mul_ps(fscal,dz20);
 900
 901             /* Update vectorial force */
 902             fix2             = _mm_add_ps(fix2,tx);
 903             fiy2             = _mm_add_ps(fiy2,ty);
 904             fiz2             = _mm_add_ps(fiz2,tz);
 905
 906             fjx0             = _mm_add_ps(fjx0,tx);
 907             fjy0             = _mm_add_ps(fjy0,ty);
 908             fjz0             = _mm_add_ps(fjz0,tz);
 909
 910             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 911             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 912             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 913             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 914
 915             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 916
 917             /* Inner loop uses 81 flops */
 918         }
 919
 920         /* End of innermost loop */
 921
 922         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 923                                               f+i_coord_offset,fshift+i_shift_offset);
 924
 925         /* Increment number of inner iterations */
 926         inneriter                  += j_index_end - j_index_start;
 927
 928         /* Outer loop uses 18 flops */
 929     }
 930
 931     /* Increment number of outer iterations */
 932     outeriter        += nri;
 933
 934     /* Update outer/inner flops */
 935
 936     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*81);
 937 }