src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecRFCut_VdwNone_GeomW3P1_sse4_1_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse4_1_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse4_1_double.h"
  34 #include "kernelutil_x86_sse4_1_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_VF_sse4_1_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            None
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_VF_sse4_1_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwjidx0A,vdwjidx0B;
  73     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  75     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  76     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  77     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     __m128d          dummy_mask,cutoff_mask;
  80     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  81     __m128d          one     = _mm_set1_pd(1.0);
  82     __m128d          two     = _mm_set1_pd(2.0);
  83     x                = xx[0];
  84     f                = ff[0];
  85
  86     nri              = nlist->nri;
  87     iinr             = nlist->iinr;
  88     jindex           = nlist->jindex;
  89     jjnr             = nlist->jjnr;
  90     shiftidx         = nlist->shift;
  91     gid              = nlist->gid;
  92     shiftvec         = fr->shift_vec[0];
  93     fshift           = fr->fshift[0];
  94     facel            = _mm_set1_pd(fr->epsfac);
  95     charge           = mdatoms->chargeA;
  96     krf              = _mm_set1_pd(fr->ic->k_rf);
  97     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
  98     crf              = _mm_set1_pd(fr->ic->c_rf);
  99
 100     /* Setup water-specific parameters */
 101     inr              = nlist->iinr[0];
 102     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 103     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 104     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 105
 106     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 107     rcutoff_scalar   = fr->rcoulomb;
 108     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 109     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 110
 111     /* Avoid stupid compiler warnings */
 112     jnrA = jnrB = 0;
 113     j_coord_offsetA = 0;
 114     j_coord_offsetB = 0;
 115
 116     outeriter        = 0;
 117     inneriter        = 0;
 118
 119     /* Start outer loop over neighborlists */
 120     for(iidx=0; iidx<nri; iidx++)
 121     {
 122         /* Load shift vector for this list */
 123         i_shift_offset   = DIM*shiftidx[iidx];
 124
 125         /* Load limits for loop over neighbors */
 126         j_index_start    = jindex[iidx];
 127         j_index_end      = jindex[iidx+1];
 128
 129         /* Get outer coordinate index */
 130         inr              = iinr[iidx];
 131         i_coord_offset   = DIM*inr;
 132
 133         /* Load i particle coords and add shift vector */
 134         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 135                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 136
 137         fix0             = _mm_setzero_pd();
 138         fiy0             = _mm_setzero_pd();
 139         fiz0             = _mm_setzero_pd();
 140         fix1             = _mm_setzero_pd();
 141         fiy1             = _mm_setzero_pd();
 142         fiz1             = _mm_setzero_pd();
 143         fix2             = _mm_setzero_pd();
 144         fiy2             = _mm_setzero_pd();
 145         fiz2             = _mm_setzero_pd();
 146
 147         /* Reset potential sums */
 148         velecsum         = _mm_setzero_pd();
 149
 150         /* Start inner kernel loop */
 151         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 152         {
 153
 154             /* Get j neighbor index, and coordinate index */
 155             jnrA             = jjnr[jidx];
 156             jnrB             = jjnr[jidx+1];
 157             j_coord_offsetA  = DIM*jnrA;
 158             j_coord_offsetB  = DIM*jnrB;
 159
 160             /* load j atom coordinates */
 161             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 162                                               &jx0,&jy0,&jz0);
 163
 164             /* Calculate displacement vector */
 165             dx00             = _mm_sub_pd(ix0,jx0);
 166             dy00             = _mm_sub_pd(iy0,jy0);
 167             dz00             = _mm_sub_pd(iz0,jz0);
 168             dx10             = _mm_sub_pd(ix1,jx0);
 169             dy10             = _mm_sub_pd(iy1,jy0);
 170             dz10             = _mm_sub_pd(iz1,jz0);
 171             dx20             = _mm_sub_pd(ix2,jx0);
 172             dy20             = _mm_sub_pd(iy2,jy0);
 173             dz20             = _mm_sub_pd(iz2,jz0);
 174
 175             /* Calculate squared distance and things based on it */
 176             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 177             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 178             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 179
 180             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 181             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 182             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 183
 184             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 185             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 186             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 187
 188             /* Load parameters for j particles */
 189             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 190
 191             fjx0             = _mm_setzero_pd();
 192             fjy0             = _mm_setzero_pd();
 193             fjz0             = _mm_setzero_pd();
 194
 195             /**************************
 196              * CALCULATE INTERACTIONS *
 197              **************************/
 198
 199             if (gmx_mm_any_lt(rsq00,rcutoff2))
 200             {
 201
 202             /* Compute parameters for interactions between i and j atoms */
 203             qq00             = _mm_mul_pd(iq0,jq0);
 204
 205             /* REACTION-FIELD ELECTROSTATICS */
 206             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 207             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 208
 209             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 210
 211             /* Update potential sum for this i atom from the interaction with this j atom. */
 212             velec            = _mm_and_pd(velec,cutoff_mask);
 213             velecsum         = _mm_add_pd(velecsum,velec);
 214
 215             fscal            = felec;
 216
 217             fscal            = _mm_and_pd(fscal,cutoff_mask);
 218
 219             /* Calculate temporary vectorial force */
 220             tx               = _mm_mul_pd(fscal,dx00);
 221             ty               = _mm_mul_pd(fscal,dy00);
 222             tz               = _mm_mul_pd(fscal,dz00);
 223
 224             /* Update vectorial force */
 225             fix0             = _mm_add_pd(fix0,tx);
 226             fiy0             = _mm_add_pd(fiy0,ty);
 227             fiz0             = _mm_add_pd(fiz0,tz);
 228
 229             fjx0             = _mm_add_pd(fjx0,tx);
 230             fjy0             = _mm_add_pd(fjy0,ty);
 231             fjz0             = _mm_add_pd(fjz0,tz);
 232
 233             }
 234
 235             /**************************
 236              * CALCULATE INTERACTIONS *
 237              **************************/
 238
 239             if (gmx_mm_any_lt(rsq10,rcutoff2))
 240             {
 241
 242             /* Compute parameters for interactions between i and j atoms */
 243             qq10             = _mm_mul_pd(iq1,jq0);
 244
 245             /* REACTION-FIELD ELECTROSTATICS */
 246             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 247             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 248
 249             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 250
 251             /* Update potential sum for this i atom from the interaction with this j atom. */
 252             velec            = _mm_and_pd(velec,cutoff_mask);
 253             velecsum         = _mm_add_pd(velecsum,velec);
 254
 255             fscal            = felec;
 256
 257             fscal            = _mm_and_pd(fscal,cutoff_mask);
 258
 259             /* Calculate temporary vectorial force */
 260             tx               = _mm_mul_pd(fscal,dx10);
 261             ty               = _mm_mul_pd(fscal,dy10);
 262             tz               = _mm_mul_pd(fscal,dz10);
 263
 264             /* Update vectorial force */
 265             fix1             = _mm_add_pd(fix1,tx);
 266             fiy1             = _mm_add_pd(fiy1,ty);
 267             fiz1             = _mm_add_pd(fiz1,tz);
 268
 269             fjx0             = _mm_add_pd(fjx0,tx);
 270             fjy0             = _mm_add_pd(fjy0,ty);
 271             fjz0             = _mm_add_pd(fjz0,tz);
 272
 273             }
 274
 275             /**************************
 276              * CALCULATE INTERACTIONS *
 277              **************************/
 278
 279             if (gmx_mm_any_lt(rsq20,rcutoff2))
 280             {
 281
 282             /* Compute parameters for interactions between i and j atoms */
 283             qq20             = _mm_mul_pd(iq2,jq0);
 284
 285             /* REACTION-FIELD ELECTROSTATICS */
 286             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 287             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 288
 289             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 290
 291             /* Update potential sum for this i atom from the interaction with this j atom. */
 292             velec            = _mm_and_pd(velec,cutoff_mask);
 293             velecsum         = _mm_add_pd(velecsum,velec);
 294
 295             fscal            = felec;
 296
 297             fscal            = _mm_and_pd(fscal,cutoff_mask);
 298
 299             /* Calculate temporary vectorial force */
 300             tx               = _mm_mul_pd(fscal,dx20);
 301             ty               = _mm_mul_pd(fscal,dy20);
 302             tz               = _mm_mul_pd(fscal,dz20);
 303
 304             /* Update vectorial force */
 305             fix2             = _mm_add_pd(fix2,tx);
 306             fiy2             = _mm_add_pd(fiy2,ty);
 307             fiz2             = _mm_add_pd(fiz2,tz);
 308
 309             fjx0             = _mm_add_pd(fjx0,tx);
 310             fjy0             = _mm_add_pd(fjy0,ty);
 311             fjz0             = _mm_add_pd(fjz0,tz);
 312
 313             }
 314
 315             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 316
 317             /* Inner loop uses 111 flops */
 318         }
 319
 320         if(jidx<j_index_end)
 321         {
 322
 323             jnrA             = jjnr[jidx];
 324             j_coord_offsetA  = DIM*jnrA;
 325
 326             /* load j atom coordinates */
 327             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 328                                               &jx0,&jy0,&jz0);
 329
 330             /* Calculate displacement vector */
 331             dx00             = _mm_sub_pd(ix0,jx0);
 332             dy00             = _mm_sub_pd(iy0,jy0);
 333             dz00             = _mm_sub_pd(iz0,jz0);
 334             dx10             = _mm_sub_pd(ix1,jx0);
 335             dy10             = _mm_sub_pd(iy1,jy0);
 336             dz10             = _mm_sub_pd(iz1,jz0);
 337             dx20             = _mm_sub_pd(ix2,jx0);
 338             dy20             = _mm_sub_pd(iy2,jy0);
 339             dz20             = _mm_sub_pd(iz2,jz0);
 340
 341             /* Calculate squared distance and things based on it */
 342             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 343             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 344             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 345
 346             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 347             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 348             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 349
 350             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 351             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 352             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 353
 354             /* Load parameters for j particles */
 355             jq0              = _mm_load_sd(charge+jnrA+0);
 356
 357             fjx0             = _mm_setzero_pd();
 358             fjy0             = _mm_setzero_pd();
 359             fjz0             = _mm_setzero_pd();
 360
 361             /**************************
 362              * CALCULATE INTERACTIONS *
 363              **************************/
 364
 365             if (gmx_mm_any_lt(rsq00,rcutoff2))
 366             {
 367
 368             /* Compute parameters for interactions between i and j atoms */
 369             qq00             = _mm_mul_pd(iq0,jq0);
 370
 371             /* REACTION-FIELD ELECTROSTATICS */
 372             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 373             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 374
 375             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 376
 377             /* Update potential sum for this i atom from the interaction with this j atom. */
 378             velec            = _mm_and_pd(velec,cutoff_mask);
 379             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 380             velecsum         = _mm_add_pd(velecsum,velec);
 381
 382             fscal            = felec;
 383
 384             fscal            = _mm_and_pd(fscal,cutoff_mask);
 385
 386             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 387
 388             /* Calculate temporary vectorial force */
 389             tx               = _mm_mul_pd(fscal,dx00);
 390             ty               = _mm_mul_pd(fscal,dy00);
 391             tz               = _mm_mul_pd(fscal,dz00);
 392
 393             /* Update vectorial force */
 394             fix0             = _mm_add_pd(fix0,tx);
 395             fiy0             = _mm_add_pd(fiy0,ty);
 396             fiz0             = _mm_add_pd(fiz0,tz);
 397
 398             fjx0             = _mm_add_pd(fjx0,tx);
 399             fjy0             = _mm_add_pd(fjy0,ty);
 400             fjz0             = _mm_add_pd(fjz0,tz);
 401
 402             }
 403
 404             /**************************
 405              * CALCULATE INTERACTIONS *
 406              **************************/
 407
 408             if (gmx_mm_any_lt(rsq10,rcutoff2))
 409             {
 410
 411             /* Compute parameters for interactions between i and j atoms */
 412             qq10             = _mm_mul_pd(iq1,jq0);
 413
 414             /* REACTION-FIELD ELECTROSTATICS */
 415             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 416             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 417
 418             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velec            = _mm_and_pd(velec,cutoff_mask);
 422             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 423             velecsum         = _mm_add_pd(velecsum,velec);
 424
 425             fscal            = felec;
 426
 427             fscal            = _mm_and_pd(fscal,cutoff_mask);
 428
 429             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 430
 431             /* Calculate temporary vectorial force */
 432             tx               = _mm_mul_pd(fscal,dx10);
 433             ty               = _mm_mul_pd(fscal,dy10);
 434             tz               = _mm_mul_pd(fscal,dz10);
 435
 436             /* Update vectorial force */
 437             fix1             = _mm_add_pd(fix1,tx);
 438             fiy1             = _mm_add_pd(fiy1,ty);
 439             fiz1             = _mm_add_pd(fiz1,tz);
 440
 441             fjx0             = _mm_add_pd(fjx0,tx);
 442             fjy0             = _mm_add_pd(fjy0,ty);
 443             fjz0             = _mm_add_pd(fjz0,tz);
 444
 445             }
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             if (gmx_mm_any_lt(rsq20,rcutoff2))
 452             {
 453
 454             /* Compute parameters for interactions between i and j atoms */
 455             qq20             = _mm_mul_pd(iq2,jq0);
 456
 457             /* REACTION-FIELD ELECTROSTATICS */
 458             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 459             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 460
 461             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 462
 463             /* Update potential sum for this i atom from the interaction with this j atom. */
 464             velec            = _mm_and_pd(velec,cutoff_mask);
 465             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 466             velecsum         = _mm_add_pd(velecsum,velec);
 467
 468             fscal            = felec;
 469
 470             fscal            = _mm_and_pd(fscal,cutoff_mask);
 471
 472             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 473
 474             /* Calculate temporary vectorial force */
 475             tx               = _mm_mul_pd(fscal,dx20);
 476             ty               = _mm_mul_pd(fscal,dy20);
 477             tz               = _mm_mul_pd(fscal,dz20);
 478
 479             /* Update vectorial force */
 480             fix2             = _mm_add_pd(fix2,tx);
 481             fiy2             = _mm_add_pd(fiy2,ty);
 482             fiz2             = _mm_add_pd(fiz2,tz);
 483
 484             fjx0             = _mm_add_pd(fjx0,tx);
 485             fjy0             = _mm_add_pd(fjy0,ty);
 486             fjz0             = _mm_add_pd(fjz0,tz);
 487
 488             }
 489
 490             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 491
 492             /* Inner loop uses 111 flops */
 493         }
 494
 495         /* End of innermost loop */
 496
 497         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 498                                               f+i_coord_offset,fshift+i_shift_offset);
 499
 500         ggid                        = gid[iidx];
 501         /* Update potential energies */
 502         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 503
 504         /* Increment number of inner iterations */
 505         inneriter                  += j_index_end - j_index_start;
 506
 507         /* Outer loop uses 19 flops */
 508     }
 509
 510     /* Increment number of outer iterations */
 511     outeriter        += nri;
 512
 513     /* Update outer/inner flops */
 514
 515     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*111);
 516 }
 517 /*
 518  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sse4_1_double
 519  * Electrostatics interaction: ReactionField
 520  * VdW interaction:            None
 521  * Geometry:                   Water3-Particle
 522  * Calculate force/pot:        Force
 523  */
 524 void
 525 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sse4_1_double
 526                     (t_nblist * gmx_restrict                nlist,
 527                      rvec * gmx_restrict                    xx,
 528                      rvec * gmx_restrict                    ff,
 529                      t_forcerec * gmx_restrict              fr,
 530                      t_mdatoms * gmx_restrict               mdatoms,
 531                      nb_kernel_data_t * gmx_restrict        kernel_data,
 532                      t_nrnb * gmx_restrict                  nrnb)
 533 {
 534     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 535      * just 0 for non-waters.
 536      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 537      * jnr indices corresponding to data put in the four positions in the SIMD register.
 538      */
 539     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 540     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 541     int              jnrA,jnrB;
 542     int              j_coord_offsetA,j_coord_offsetB;
 543     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 544     real             rcutoff_scalar;
 545     real             *shiftvec,*fshift,*x,*f;
 546     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 547     int              vdwioffset0;
 548     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 549     int              vdwioffset1;
 550     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 551     int              vdwioffset2;
 552     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 553     int              vdwjidx0A,vdwjidx0B;
 554     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 555     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 556     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 557     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 558     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 559     real             *charge;
 560     __m128d          dummy_mask,cutoff_mask;
 561     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 562     __m128d          one     = _mm_set1_pd(1.0);
 563     __m128d          two     = _mm_set1_pd(2.0);
 564     x                = xx[0];
 565     f                = ff[0];
 566
 567     nri              = nlist->nri;
 568     iinr             = nlist->iinr;
 569     jindex           = nlist->jindex;
 570     jjnr             = nlist->jjnr;
 571     shiftidx         = nlist->shift;
 572     gid              = nlist->gid;
 573     shiftvec         = fr->shift_vec[0];
 574     fshift           = fr->fshift[0];
 575     facel            = _mm_set1_pd(fr->epsfac);
 576     charge           = mdatoms->chargeA;
 577     krf              = _mm_set1_pd(fr->ic->k_rf);
 578     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 579     crf              = _mm_set1_pd(fr->ic->c_rf);
 580
 581     /* Setup water-specific parameters */
 582     inr              = nlist->iinr[0];
 583     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 584     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 585     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 586
 587     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 588     rcutoff_scalar   = fr->rcoulomb;
 589     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 590     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 591
 592     /* Avoid stupid compiler warnings */
 593     jnrA = jnrB = 0;
 594     j_coord_offsetA = 0;
 595     j_coord_offsetB = 0;
 596
 597     outeriter        = 0;
 598     inneriter        = 0;
 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_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 616                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 617
 618         fix0             = _mm_setzero_pd();
 619         fiy0             = _mm_setzero_pd();
 620         fiz0             = _mm_setzero_pd();
 621         fix1             = _mm_setzero_pd();
 622         fiy1             = _mm_setzero_pd();
 623         fiz1             = _mm_setzero_pd();
 624         fix2             = _mm_setzero_pd();
 625         fiy2             = _mm_setzero_pd();
 626         fiz2             = _mm_setzero_pd();
 627
 628         /* Start inner kernel loop */
 629         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 630         {
 631
 632             /* Get j neighbor index, and coordinate index */
 633             jnrA             = jjnr[jidx];
 634             jnrB             = jjnr[jidx+1];
 635             j_coord_offsetA  = DIM*jnrA;
 636             j_coord_offsetB  = DIM*jnrB;
 637
 638             /* load j atom coordinates */
 639             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 640                                               &jx0,&jy0,&jz0);
 641
 642             /* Calculate displacement vector */
 643             dx00             = _mm_sub_pd(ix0,jx0);
 644             dy00             = _mm_sub_pd(iy0,jy0);
 645             dz00             = _mm_sub_pd(iz0,jz0);
 646             dx10             = _mm_sub_pd(ix1,jx0);
 647             dy10             = _mm_sub_pd(iy1,jy0);
 648             dz10             = _mm_sub_pd(iz1,jz0);
 649             dx20             = _mm_sub_pd(ix2,jx0);
 650             dy20             = _mm_sub_pd(iy2,jy0);
 651             dz20             = _mm_sub_pd(iz2,jz0);
 652
 653             /* Calculate squared distance and things based on it */
 654             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 655             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 656             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 657
 658             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 659             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 660             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 661
 662             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 663             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 664             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 665
 666             /* Load parameters for j particles */
 667             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 668
 669             fjx0             = _mm_setzero_pd();
 670             fjy0             = _mm_setzero_pd();
 671             fjz0             = _mm_setzero_pd();
 672
 673             /**************************
 674              * CALCULATE INTERACTIONS *
 675              **************************/
 676
 677             if (gmx_mm_any_lt(rsq00,rcutoff2))
 678             {
 679
 680             /* Compute parameters for interactions between i and j atoms */
 681             qq00             = _mm_mul_pd(iq0,jq0);
 682
 683             /* REACTION-FIELD ELECTROSTATICS */
 684             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 685
 686             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 687
 688             fscal            = felec;
 689
 690             fscal            = _mm_and_pd(fscal,cutoff_mask);
 691
 692             /* Calculate temporary vectorial force */
 693             tx               = _mm_mul_pd(fscal,dx00);
 694             ty               = _mm_mul_pd(fscal,dy00);
 695             tz               = _mm_mul_pd(fscal,dz00);
 696
 697             /* Update vectorial force */
 698             fix0             = _mm_add_pd(fix0,tx);
 699             fiy0             = _mm_add_pd(fiy0,ty);
 700             fiz0             = _mm_add_pd(fiz0,tz);
 701
 702             fjx0             = _mm_add_pd(fjx0,tx);
 703             fjy0             = _mm_add_pd(fjy0,ty);
 704             fjz0             = _mm_add_pd(fjz0,tz);
 705
 706             }
 707
 708             /**************************
 709              * CALCULATE INTERACTIONS *
 710              **************************/
 711
 712             if (gmx_mm_any_lt(rsq10,rcutoff2))
 713             {
 714
 715             /* Compute parameters for interactions between i and j atoms */
 716             qq10             = _mm_mul_pd(iq1,jq0);
 717
 718             /* REACTION-FIELD ELECTROSTATICS */
 719             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 720
 721             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 722
 723             fscal            = felec;
 724
 725             fscal            = _mm_and_pd(fscal,cutoff_mask);
 726
 727             /* Calculate temporary vectorial force */
 728             tx               = _mm_mul_pd(fscal,dx10);
 729             ty               = _mm_mul_pd(fscal,dy10);
 730             tz               = _mm_mul_pd(fscal,dz10);
 731
 732             /* Update vectorial force */
 733             fix1             = _mm_add_pd(fix1,tx);
 734             fiy1             = _mm_add_pd(fiy1,ty);
 735             fiz1             = _mm_add_pd(fiz1,tz);
 736
 737             fjx0             = _mm_add_pd(fjx0,tx);
 738             fjy0             = _mm_add_pd(fjy0,ty);
 739             fjz0             = _mm_add_pd(fjz0,tz);
 740
 741             }
 742
 743             /**************************
 744              * CALCULATE INTERACTIONS *
 745              **************************/
 746
 747             if (gmx_mm_any_lt(rsq20,rcutoff2))
 748             {
 749
 750             /* Compute parameters for interactions between i and j atoms */
 751             qq20             = _mm_mul_pd(iq2,jq0);
 752
 753             /* REACTION-FIELD ELECTROSTATICS */
 754             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 755
 756             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 757
 758             fscal            = felec;
 759
 760             fscal            = _mm_and_pd(fscal,cutoff_mask);
 761
 762             /* Calculate temporary vectorial force */
 763             tx               = _mm_mul_pd(fscal,dx20);
 764             ty               = _mm_mul_pd(fscal,dy20);
 765             tz               = _mm_mul_pd(fscal,dz20);
 766
 767             /* Update vectorial force */
 768             fix2             = _mm_add_pd(fix2,tx);
 769             fiy2             = _mm_add_pd(fiy2,ty);
 770             fiz2             = _mm_add_pd(fiz2,tz);
 771
 772             fjx0             = _mm_add_pd(fjx0,tx);
 773             fjy0             = _mm_add_pd(fjy0,ty);
 774             fjz0             = _mm_add_pd(fjz0,tz);
 775
 776             }
 777
 778             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 779
 780             /* Inner loop uses 93 flops */
 781         }
 782
 783         if(jidx<j_index_end)
 784         {
 785
 786             jnrA             = jjnr[jidx];
 787             j_coord_offsetA  = DIM*jnrA;
 788
 789             /* load j atom coordinates */
 790             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 791                                               &jx0,&jy0,&jz0);
 792
 793             /* Calculate displacement vector */
 794             dx00             = _mm_sub_pd(ix0,jx0);
 795             dy00             = _mm_sub_pd(iy0,jy0);
 796             dz00             = _mm_sub_pd(iz0,jz0);
 797             dx10             = _mm_sub_pd(ix1,jx0);
 798             dy10             = _mm_sub_pd(iy1,jy0);
 799             dz10             = _mm_sub_pd(iz1,jz0);
 800             dx20             = _mm_sub_pd(ix2,jx0);
 801             dy20             = _mm_sub_pd(iy2,jy0);
 802             dz20             = _mm_sub_pd(iz2,jz0);
 803
 804             /* Calculate squared distance and things based on it */
 805             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 806             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 807             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 808
 809             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 810             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 811             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 812
 813             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 814             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 815             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 816
 817             /* Load parameters for j particles */
 818             jq0              = _mm_load_sd(charge+jnrA+0);
 819
 820             fjx0             = _mm_setzero_pd();
 821             fjy0             = _mm_setzero_pd();
 822             fjz0             = _mm_setzero_pd();
 823
 824             /**************************
 825              * CALCULATE INTERACTIONS *
 826              **************************/
 827
 828             if (gmx_mm_any_lt(rsq00,rcutoff2))
 829             {
 830
 831             /* Compute parameters for interactions between i and j atoms */
 832             qq00             = _mm_mul_pd(iq0,jq0);
 833
 834             /* REACTION-FIELD ELECTROSTATICS */
 835             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 836
 837             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 838
 839             fscal            = felec;
 840
 841             fscal            = _mm_and_pd(fscal,cutoff_mask);
 842
 843             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 844
 845             /* Calculate temporary vectorial force */
 846             tx               = _mm_mul_pd(fscal,dx00);
 847             ty               = _mm_mul_pd(fscal,dy00);
 848             tz               = _mm_mul_pd(fscal,dz00);
 849
 850             /* Update vectorial force */
 851             fix0             = _mm_add_pd(fix0,tx);
 852             fiy0             = _mm_add_pd(fiy0,ty);
 853             fiz0             = _mm_add_pd(fiz0,tz);
 854
 855             fjx0             = _mm_add_pd(fjx0,tx);
 856             fjy0             = _mm_add_pd(fjy0,ty);
 857             fjz0             = _mm_add_pd(fjz0,tz);
 858
 859             }
 860
 861             /**************************
 862              * CALCULATE INTERACTIONS *
 863              **************************/
 864
 865             if (gmx_mm_any_lt(rsq10,rcutoff2))
 866             {
 867
 868             /* Compute parameters for interactions between i and j atoms */
 869             qq10             = _mm_mul_pd(iq1,jq0);
 870
 871             /* REACTION-FIELD ELECTROSTATICS */
 872             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 873
 874             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 875
 876             fscal            = felec;
 877
 878             fscal            = _mm_and_pd(fscal,cutoff_mask);
 879
 880             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 881
 882             /* Calculate temporary vectorial force */
 883             tx               = _mm_mul_pd(fscal,dx10);
 884             ty               = _mm_mul_pd(fscal,dy10);
 885             tz               = _mm_mul_pd(fscal,dz10);
 886
 887             /* Update vectorial force */
 888             fix1             = _mm_add_pd(fix1,tx);
 889             fiy1             = _mm_add_pd(fiy1,ty);
 890             fiz1             = _mm_add_pd(fiz1,tz);
 891
 892             fjx0             = _mm_add_pd(fjx0,tx);
 893             fjy0             = _mm_add_pd(fjy0,ty);
 894             fjz0             = _mm_add_pd(fjz0,tz);
 895
 896             }
 897
 898             /**************************
 899              * CALCULATE INTERACTIONS *
 900              **************************/
 901
 902             if (gmx_mm_any_lt(rsq20,rcutoff2))
 903             {
 904
 905             /* Compute parameters for interactions between i and j atoms */
 906             qq20             = _mm_mul_pd(iq2,jq0);
 907
 908             /* REACTION-FIELD ELECTROSTATICS */
 909             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 910
 911             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 912
 913             fscal            = felec;
 914
 915             fscal            = _mm_and_pd(fscal,cutoff_mask);
 916
 917             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 918
 919             /* Calculate temporary vectorial force */
 920             tx               = _mm_mul_pd(fscal,dx20);
 921             ty               = _mm_mul_pd(fscal,dy20);
 922             tz               = _mm_mul_pd(fscal,dz20);
 923
 924             /* Update vectorial force */
 925             fix2             = _mm_add_pd(fix2,tx);
 926             fiy2             = _mm_add_pd(fiy2,ty);
 927             fiz2             = _mm_add_pd(fiz2,tz);
 928
 929             fjx0             = _mm_add_pd(fjx0,tx);
 930             fjy0             = _mm_add_pd(fjy0,ty);
 931             fjz0             = _mm_add_pd(fjz0,tz);
 932
 933             }
 934
 935             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 936
 937             /* Inner loop uses 93 flops */
 938         }
 939
 940         /* End of innermost loop */
 941
 942         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 943                                               f+i_coord_offset,fshift+i_shift_offset);
 944
 945         /* Increment number of inner iterations */
 946         inneriter                  += j_index_end - j_index_start;
 947
 948         /* Outer loop uses 18 flops */
 949     }
 950
 951     /* Increment number of outer iterations */
 952     outeriter        += nri;
 953
 954     /* Update outer/inner flops */
 955
 956     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*93);
 957 }