src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecRF_VdwNone_GeomW4P1_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_ElecRF_VdwNone_GeomW4P1_VF_sse4_1_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            None
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwNone_GeomW4P1_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              vdwioffset1;
  67     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  68     int              vdwioffset2;
  69     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  70     int              vdwioffset3;
  71     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  72     int              vdwjidx0A,vdwjidx0B;
  73     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  75     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  76     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  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     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 103     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 104     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 105
 106     /* Avoid stupid compiler warnings */
 107     jnrA = jnrB = 0;
 108     j_coord_offsetA = 0;
 109     j_coord_offsetB = 0;
 110
 111     outeriter        = 0;
 112     inneriter        = 0;
 113
 114     /* Start outer loop over neighborlists */
 115     for(iidx=0; iidx<nri; iidx++)
 116     {
 117         /* Load shift vector for this list */
 118         i_shift_offset   = DIM*shiftidx[iidx];
 119
 120         /* Load limits for loop over neighbors */
 121         j_index_start    = jindex[iidx];
 122         j_index_end      = jindex[iidx+1];
 123
 124         /* Get outer coordinate index */
 125         inr              = iinr[iidx];
 126         i_coord_offset   = DIM*inr;
 127
 128         /* Load i particle coords and add shift vector */
 129         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 130                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 131
 132         fix1             = _mm_setzero_pd();
 133         fiy1             = _mm_setzero_pd();
 134         fiz1             = _mm_setzero_pd();
 135         fix2             = _mm_setzero_pd();
 136         fiy2             = _mm_setzero_pd();
 137         fiz2             = _mm_setzero_pd();
 138         fix3             = _mm_setzero_pd();
 139         fiy3             = _mm_setzero_pd();
 140         fiz3             = _mm_setzero_pd();
 141
 142         /* Reset potential sums */
 143         velecsum         = _mm_setzero_pd();
 144
 145         /* Start inner kernel loop */
 146         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 147         {
 148
 149             /* Get j neighbor index, and coordinate index */
 150             jnrA             = jjnr[jidx];
 151             jnrB             = jjnr[jidx+1];
 152             j_coord_offsetA  = DIM*jnrA;
 153             j_coord_offsetB  = DIM*jnrB;
 154
 155             /* load j atom coordinates */
 156             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 157                                               &jx0,&jy0,&jz0);
 158
 159             /* Calculate displacement vector */
 160             dx10             = _mm_sub_pd(ix1,jx0);
 161             dy10             = _mm_sub_pd(iy1,jy0);
 162             dz10             = _mm_sub_pd(iz1,jz0);
 163             dx20             = _mm_sub_pd(ix2,jx0);
 164             dy20             = _mm_sub_pd(iy2,jy0);
 165             dz20             = _mm_sub_pd(iz2,jz0);
 166             dx30             = _mm_sub_pd(ix3,jx0);
 167             dy30             = _mm_sub_pd(iy3,jy0);
 168             dz30             = _mm_sub_pd(iz3,jz0);
 169
 170             /* Calculate squared distance and things based on it */
 171             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 172             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 173             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 174
 175             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 176             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 177             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 178
 179             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 180             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 181             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 182
 183             /* Load parameters for j particles */
 184             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 185
 186             fjx0             = _mm_setzero_pd();
 187             fjy0             = _mm_setzero_pd();
 188             fjz0             = _mm_setzero_pd();
 189
 190             /**************************
 191              * CALCULATE INTERACTIONS *
 192              **************************/
 193
 194             /* Compute parameters for interactions between i and j atoms */
 195             qq10             = _mm_mul_pd(iq1,jq0);
 196
 197             /* REACTION-FIELD ELECTROSTATICS */
 198             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 199             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 200
 201             /* Update potential sum for this i atom from the interaction with this j atom. */
 202             velecsum         = _mm_add_pd(velecsum,velec);
 203
 204             fscal            = felec;
 205
 206             /* Calculate temporary vectorial force */
 207             tx               = _mm_mul_pd(fscal,dx10);
 208             ty               = _mm_mul_pd(fscal,dy10);
 209             tz               = _mm_mul_pd(fscal,dz10);
 210
 211             /* Update vectorial force */
 212             fix1             = _mm_add_pd(fix1,tx);
 213             fiy1             = _mm_add_pd(fiy1,ty);
 214             fiz1             = _mm_add_pd(fiz1,tz);
 215
 216             fjx0             = _mm_add_pd(fjx0,tx);
 217             fjy0             = _mm_add_pd(fjy0,ty);
 218             fjz0             = _mm_add_pd(fjz0,tz);
 219
 220             /**************************
 221              * CALCULATE INTERACTIONS *
 222              **************************/
 223
 224             /* Compute parameters for interactions between i and j atoms */
 225             qq20             = _mm_mul_pd(iq2,jq0);
 226
 227             /* REACTION-FIELD ELECTROSTATICS */
 228             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 229             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 230
 231             /* Update potential sum for this i atom from the interaction with this j atom. */
 232             velecsum         = _mm_add_pd(velecsum,velec);
 233
 234             fscal            = felec;
 235
 236             /* Calculate temporary vectorial force */
 237             tx               = _mm_mul_pd(fscal,dx20);
 238             ty               = _mm_mul_pd(fscal,dy20);
 239             tz               = _mm_mul_pd(fscal,dz20);
 240
 241             /* Update vectorial force */
 242             fix2             = _mm_add_pd(fix2,tx);
 243             fiy2             = _mm_add_pd(fiy2,ty);
 244             fiz2             = _mm_add_pd(fiz2,tz);
 245
 246             fjx0             = _mm_add_pd(fjx0,tx);
 247             fjy0             = _mm_add_pd(fjy0,ty);
 248             fjz0             = _mm_add_pd(fjz0,tz);
 249
 250             /**************************
 251              * CALCULATE INTERACTIONS *
 252              **************************/
 253
 254             /* Compute parameters for interactions between i and j atoms */
 255             qq30             = _mm_mul_pd(iq3,jq0);
 256
 257             /* REACTION-FIELD ELECTROSTATICS */
 258             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
 259             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 260
 261             /* Update potential sum for this i atom from the interaction with this j atom. */
 262             velecsum         = _mm_add_pd(velecsum,velec);
 263
 264             fscal            = felec;
 265
 266             /* Calculate temporary vectorial force */
 267             tx               = _mm_mul_pd(fscal,dx30);
 268             ty               = _mm_mul_pd(fscal,dy30);
 269             tz               = _mm_mul_pd(fscal,dz30);
 270
 271             /* Update vectorial force */
 272             fix3             = _mm_add_pd(fix3,tx);
 273             fiy3             = _mm_add_pd(fiy3,ty);
 274             fiz3             = _mm_add_pd(fiz3,tz);
 275
 276             fjx0             = _mm_add_pd(fjx0,tx);
 277             fjy0             = _mm_add_pd(fjy0,ty);
 278             fjz0             = _mm_add_pd(fjz0,tz);
 279
 280             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 281
 282             /* Inner loop uses 99 flops */
 283         }
 284
 285         if(jidx<j_index_end)
 286         {
 287
 288             jnrA             = jjnr[jidx];
 289             j_coord_offsetA  = DIM*jnrA;
 290
 291             /* load j atom coordinates */
 292             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 293                                               &jx0,&jy0,&jz0);
 294
 295             /* Calculate displacement vector */
 296             dx10             = _mm_sub_pd(ix1,jx0);
 297             dy10             = _mm_sub_pd(iy1,jy0);
 298             dz10             = _mm_sub_pd(iz1,jz0);
 299             dx20             = _mm_sub_pd(ix2,jx0);
 300             dy20             = _mm_sub_pd(iy2,jy0);
 301             dz20             = _mm_sub_pd(iz2,jz0);
 302             dx30             = _mm_sub_pd(ix3,jx0);
 303             dy30             = _mm_sub_pd(iy3,jy0);
 304             dz30             = _mm_sub_pd(iz3,jz0);
 305
 306             /* Calculate squared distance and things based on it */
 307             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 308             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 309             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 310
 311             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 312             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 313             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 314
 315             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 316             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 317             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 318
 319             /* Load parameters for j particles */
 320             jq0              = _mm_load_sd(charge+jnrA+0);
 321
 322             fjx0             = _mm_setzero_pd();
 323             fjy0             = _mm_setzero_pd();
 324             fjz0             = _mm_setzero_pd();
 325
 326             /**************************
 327              * CALCULATE INTERACTIONS *
 328              **************************/
 329
 330             /* Compute parameters for interactions between i and j atoms */
 331             qq10             = _mm_mul_pd(iq1,jq0);
 332
 333             /* REACTION-FIELD ELECTROSTATICS */
 334             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 335             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 336
 337             /* Update potential sum for this i atom from the interaction with this j atom. */
 338             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 339             velecsum         = _mm_add_pd(velecsum,velec);
 340
 341             fscal            = felec;
 342
 343             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 344
 345             /* Calculate temporary vectorial force */
 346             tx               = _mm_mul_pd(fscal,dx10);
 347             ty               = _mm_mul_pd(fscal,dy10);
 348             tz               = _mm_mul_pd(fscal,dz10);
 349
 350             /* Update vectorial force */
 351             fix1             = _mm_add_pd(fix1,tx);
 352             fiy1             = _mm_add_pd(fiy1,ty);
 353             fiz1             = _mm_add_pd(fiz1,tz);
 354
 355             fjx0             = _mm_add_pd(fjx0,tx);
 356             fjy0             = _mm_add_pd(fjy0,ty);
 357             fjz0             = _mm_add_pd(fjz0,tz);
 358
 359             /**************************
 360              * CALCULATE INTERACTIONS *
 361              **************************/
 362
 363             /* Compute parameters for interactions between i and j atoms */
 364             qq20             = _mm_mul_pd(iq2,jq0);
 365
 366             /* REACTION-FIELD ELECTROSTATICS */
 367             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 368             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 369
 370             /* Update potential sum for this i atom from the interaction with this j atom. */
 371             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 372             velecsum         = _mm_add_pd(velecsum,velec);
 373
 374             fscal            = felec;
 375
 376             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 377
 378             /* Calculate temporary vectorial force */
 379             tx               = _mm_mul_pd(fscal,dx20);
 380             ty               = _mm_mul_pd(fscal,dy20);
 381             tz               = _mm_mul_pd(fscal,dz20);
 382
 383             /* Update vectorial force */
 384             fix2             = _mm_add_pd(fix2,tx);
 385             fiy2             = _mm_add_pd(fiy2,ty);
 386             fiz2             = _mm_add_pd(fiz2,tz);
 387
 388             fjx0             = _mm_add_pd(fjx0,tx);
 389             fjy0             = _mm_add_pd(fjy0,ty);
 390             fjz0             = _mm_add_pd(fjz0,tz);
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             /* Compute parameters for interactions between i and j atoms */
 397             qq30             = _mm_mul_pd(iq3,jq0);
 398
 399             /* REACTION-FIELD ELECTROSTATICS */
 400             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
 401             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 402
 403             /* Update potential sum for this i atom from the interaction with this j atom. */
 404             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 405             velecsum         = _mm_add_pd(velecsum,velec);
 406
 407             fscal            = felec;
 408
 409             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 410
 411             /* Calculate temporary vectorial force */
 412             tx               = _mm_mul_pd(fscal,dx30);
 413             ty               = _mm_mul_pd(fscal,dy30);
 414             tz               = _mm_mul_pd(fscal,dz30);
 415
 416             /* Update vectorial force */
 417             fix3             = _mm_add_pd(fix3,tx);
 418             fiy3             = _mm_add_pd(fiy3,ty);
 419             fiz3             = _mm_add_pd(fiz3,tz);
 420
 421             fjx0             = _mm_add_pd(fjx0,tx);
 422             fjy0             = _mm_add_pd(fjy0,ty);
 423             fjz0             = _mm_add_pd(fjz0,tz);
 424
 425             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 426
 427             /* Inner loop uses 99 flops */
 428         }
 429
 430         /* End of innermost loop */
 431
 432         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 433                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 434
 435         ggid                        = gid[iidx];
 436         /* Update potential energies */
 437         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 438
 439         /* Increment number of inner iterations */
 440         inneriter                  += j_index_end - j_index_start;
 441
 442         /* Outer loop uses 19 flops */
 443     }
 444
 445     /* Increment number of outer iterations */
 446     outeriter        += nri;
 447
 448     /* Update outer/inner flops */
 449
 450     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*99);
 451 }
 452 /*
 453  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW4P1_F_sse4_1_double
 454  * Electrostatics interaction: ReactionField
 455  * VdW interaction:            None
 456  * Geometry:                   Water4-Particle
 457  * Calculate force/pot:        Force
 458  */
 459 void
 460 nb_kernel_ElecRF_VdwNone_GeomW4P1_F_sse4_1_double
 461                     (t_nblist * gmx_restrict                nlist,
 462                      rvec * gmx_restrict                    xx,
 463                      rvec * gmx_restrict                    ff,
 464                      t_forcerec * gmx_restrict              fr,
 465                      t_mdatoms * gmx_restrict               mdatoms,
 466                      nb_kernel_data_t * gmx_restrict        kernel_data,
 467                      t_nrnb * gmx_restrict                  nrnb)
 468 {
 469     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 470      * just 0 for non-waters.
 471      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 472      * jnr indices corresponding to data put in the four positions in the SIMD register.
 473      */
 474     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 475     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 476     int              jnrA,jnrB;
 477     int              j_coord_offsetA,j_coord_offsetB;
 478     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 479     real             rcutoff_scalar;
 480     real             *shiftvec,*fshift,*x,*f;
 481     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 482     int              vdwioffset1;
 483     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 484     int              vdwioffset2;
 485     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 486     int              vdwioffset3;
 487     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 488     int              vdwjidx0A,vdwjidx0B;
 489     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 490     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 491     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 492     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 493     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 494     real             *charge;
 495     __m128d          dummy_mask,cutoff_mask;
 496     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 497     __m128d          one     = _mm_set1_pd(1.0);
 498     __m128d          two     = _mm_set1_pd(2.0);
 499     x                = xx[0];
 500     f                = ff[0];
 501
 502     nri              = nlist->nri;
 503     iinr             = nlist->iinr;
 504     jindex           = nlist->jindex;
 505     jjnr             = nlist->jjnr;
 506     shiftidx         = nlist->shift;
 507     gid              = nlist->gid;
 508     shiftvec         = fr->shift_vec[0];
 509     fshift           = fr->fshift[0];
 510     facel            = _mm_set1_pd(fr->epsfac);
 511     charge           = mdatoms->chargeA;
 512     krf              = _mm_set1_pd(fr->ic->k_rf);
 513     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 514     crf              = _mm_set1_pd(fr->ic->c_rf);
 515
 516     /* Setup water-specific parameters */
 517     inr              = nlist->iinr[0];
 518     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 519     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 520     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 521
 522     /* Avoid stupid compiler warnings */
 523     jnrA = jnrB = 0;
 524     j_coord_offsetA = 0;
 525     j_coord_offsetB = 0;
 526
 527     outeriter        = 0;
 528     inneriter        = 0;
 529
 530     /* Start outer loop over neighborlists */
 531     for(iidx=0; iidx<nri; iidx++)
 532     {
 533         /* Load shift vector for this list */
 534         i_shift_offset   = DIM*shiftidx[iidx];
 535
 536         /* Load limits for loop over neighbors */
 537         j_index_start    = jindex[iidx];
 538         j_index_end      = jindex[iidx+1];
 539
 540         /* Get outer coordinate index */
 541         inr              = iinr[iidx];
 542         i_coord_offset   = DIM*inr;
 543
 544         /* Load i particle coords and add shift vector */
 545         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 546                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 547
 548         fix1             = _mm_setzero_pd();
 549         fiy1             = _mm_setzero_pd();
 550         fiz1             = _mm_setzero_pd();
 551         fix2             = _mm_setzero_pd();
 552         fiy2             = _mm_setzero_pd();
 553         fiz2             = _mm_setzero_pd();
 554         fix3             = _mm_setzero_pd();
 555         fiy3             = _mm_setzero_pd();
 556         fiz3             = _mm_setzero_pd();
 557
 558         /* Start inner kernel loop */
 559         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 560         {
 561
 562             /* Get j neighbor index, and coordinate index */
 563             jnrA             = jjnr[jidx];
 564             jnrB             = jjnr[jidx+1];
 565             j_coord_offsetA  = DIM*jnrA;
 566             j_coord_offsetB  = DIM*jnrB;
 567
 568             /* load j atom coordinates */
 569             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 570                                               &jx0,&jy0,&jz0);
 571
 572             /* Calculate displacement vector */
 573             dx10             = _mm_sub_pd(ix1,jx0);
 574             dy10             = _mm_sub_pd(iy1,jy0);
 575             dz10             = _mm_sub_pd(iz1,jz0);
 576             dx20             = _mm_sub_pd(ix2,jx0);
 577             dy20             = _mm_sub_pd(iy2,jy0);
 578             dz20             = _mm_sub_pd(iz2,jz0);
 579             dx30             = _mm_sub_pd(ix3,jx0);
 580             dy30             = _mm_sub_pd(iy3,jy0);
 581             dz30             = _mm_sub_pd(iz3,jz0);
 582
 583             /* Calculate squared distance and things based on it */
 584             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 585             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 586             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 587
 588             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 589             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 590             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 591
 592             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 593             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 594             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 595
 596             /* Load parameters for j particles */
 597             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 598
 599             fjx0             = _mm_setzero_pd();
 600             fjy0             = _mm_setzero_pd();
 601             fjz0             = _mm_setzero_pd();
 602
 603             /**************************
 604              * CALCULATE INTERACTIONS *
 605              **************************/
 606
 607             /* Compute parameters for interactions between i and j atoms */
 608             qq10             = _mm_mul_pd(iq1,jq0);
 609
 610             /* REACTION-FIELD ELECTROSTATICS */
 611             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 612
 613             fscal            = felec;
 614
 615             /* Calculate temporary vectorial force */
 616             tx               = _mm_mul_pd(fscal,dx10);
 617             ty               = _mm_mul_pd(fscal,dy10);
 618             tz               = _mm_mul_pd(fscal,dz10);
 619
 620             /* Update vectorial force */
 621             fix1             = _mm_add_pd(fix1,tx);
 622             fiy1             = _mm_add_pd(fiy1,ty);
 623             fiz1             = _mm_add_pd(fiz1,tz);
 624
 625             fjx0             = _mm_add_pd(fjx0,tx);
 626             fjy0             = _mm_add_pd(fjy0,ty);
 627             fjz0             = _mm_add_pd(fjz0,tz);
 628
 629             /**************************
 630              * CALCULATE INTERACTIONS *
 631              **************************/
 632
 633             /* Compute parameters for interactions between i and j atoms */
 634             qq20             = _mm_mul_pd(iq2,jq0);
 635
 636             /* REACTION-FIELD ELECTROSTATICS */
 637             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 638
 639             fscal            = felec;
 640
 641             /* Calculate temporary vectorial force */
 642             tx               = _mm_mul_pd(fscal,dx20);
 643             ty               = _mm_mul_pd(fscal,dy20);
 644             tz               = _mm_mul_pd(fscal,dz20);
 645
 646             /* Update vectorial force */
 647             fix2             = _mm_add_pd(fix2,tx);
 648             fiy2             = _mm_add_pd(fiy2,ty);
 649             fiz2             = _mm_add_pd(fiz2,tz);
 650
 651             fjx0             = _mm_add_pd(fjx0,tx);
 652             fjy0             = _mm_add_pd(fjy0,ty);
 653             fjz0             = _mm_add_pd(fjz0,tz);
 654
 655             /**************************
 656              * CALCULATE INTERACTIONS *
 657              **************************/
 658
 659             /* Compute parameters for interactions between i and j atoms */
 660             qq30             = _mm_mul_pd(iq3,jq0);
 661
 662             /* REACTION-FIELD ELECTROSTATICS */
 663             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 664
 665             fscal            = felec;
 666
 667             /* Calculate temporary vectorial force */
 668             tx               = _mm_mul_pd(fscal,dx30);
 669             ty               = _mm_mul_pd(fscal,dy30);
 670             tz               = _mm_mul_pd(fscal,dz30);
 671
 672             /* Update vectorial force */
 673             fix3             = _mm_add_pd(fix3,tx);
 674             fiy3             = _mm_add_pd(fiy3,ty);
 675             fiz3             = _mm_add_pd(fiz3,tz);
 676
 677             fjx0             = _mm_add_pd(fjx0,tx);
 678             fjy0             = _mm_add_pd(fjy0,ty);
 679             fjz0             = _mm_add_pd(fjz0,tz);
 680
 681             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 682
 683             /* Inner loop uses 84 flops */
 684         }
 685
 686         if(jidx<j_index_end)
 687         {
 688
 689             jnrA             = jjnr[jidx];
 690             j_coord_offsetA  = DIM*jnrA;
 691
 692             /* load j atom coordinates */
 693             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 694                                               &jx0,&jy0,&jz0);
 695
 696             /* Calculate displacement vector */
 697             dx10             = _mm_sub_pd(ix1,jx0);
 698             dy10             = _mm_sub_pd(iy1,jy0);
 699             dz10             = _mm_sub_pd(iz1,jz0);
 700             dx20             = _mm_sub_pd(ix2,jx0);
 701             dy20             = _mm_sub_pd(iy2,jy0);
 702             dz20             = _mm_sub_pd(iz2,jz0);
 703             dx30             = _mm_sub_pd(ix3,jx0);
 704             dy30             = _mm_sub_pd(iy3,jy0);
 705             dz30             = _mm_sub_pd(iz3,jz0);
 706
 707             /* Calculate squared distance and things based on it */
 708             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 709             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 710             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 711
 712             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 713             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 714             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 715
 716             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 717             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 718             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 719
 720             /* Load parameters for j particles */
 721             jq0              = _mm_load_sd(charge+jnrA+0);
 722
 723             fjx0             = _mm_setzero_pd();
 724             fjy0             = _mm_setzero_pd();
 725             fjz0             = _mm_setzero_pd();
 726
 727             /**************************
 728              * CALCULATE INTERACTIONS *
 729              **************************/
 730
 731             /* Compute parameters for interactions between i and j atoms */
 732             qq10             = _mm_mul_pd(iq1,jq0);
 733
 734             /* REACTION-FIELD ELECTROSTATICS */
 735             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 736
 737             fscal            = felec;
 738
 739             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 740
 741             /* Calculate temporary vectorial force */
 742             tx               = _mm_mul_pd(fscal,dx10);
 743             ty               = _mm_mul_pd(fscal,dy10);
 744             tz               = _mm_mul_pd(fscal,dz10);
 745
 746             /* Update vectorial force */
 747             fix1             = _mm_add_pd(fix1,tx);
 748             fiy1             = _mm_add_pd(fiy1,ty);
 749             fiz1             = _mm_add_pd(fiz1,tz);
 750
 751             fjx0             = _mm_add_pd(fjx0,tx);
 752             fjy0             = _mm_add_pd(fjy0,ty);
 753             fjz0             = _mm_add_pd(fjz0,tz);
 754
 755             /**************************
 756              * CALCULATE INTERACTIONS *
 757              **************************/
 758
 759             /* Compute parameters for interactions between i and j atoms */
 760             qq20             = _mm_mul_pd(iq2,jq0);
 761
 762             /* REACTION-FIELD ELECTROSTATICS */
 763             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 764
 765             fscal            = felec;
 766
 767             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 768
 769             /* Calculate temporary vectorial force */
 770             tx               = _mm_mul_pd(fscal,dx20);
 771             ty               = _mm_mul_pd(fscal,dy20);
 772             tz               = _mm_mul_pd(fscal,dz20);
 773
 774             /* Update vectorial force */
 775             fix2             = _mm_add_pd(fix2,tx);
 776             fiy2             = _mm_add_pd(fiy2,ty);
 777             fiz2             = _mm_add_pd(fiz2,tz);
 778
 779             fjx0             = _mm_add_pd(fjx0,tx);
 780             fjy0             = _mm_add_pd(fjy0,ty);
 781             fjz0             = _mm_add_pd(fjz0,tz);
 782
 783             /**************************
 784              * CALCULATE INTERACTIONS *
 785              **************************/
 786
 787             /* Compute parameters for interactions between i and j atoms */
 788             qq30             = _mm_mul_pd(iq3,jq0);
 789
 790             /* REACTION-FIELD ELECTROSTATICS */
 791             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 792
 793             fscal            = felec;
 794
 795             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 796
 797             /* Calculate temporary vectorial force */
 798             tx               = _mm_mul_pd(fscal,dx30);
 799             ty               = _mm_mul_pd(fscal,dy30);
 800             tz               = _mm_mul_pd(fscal,dz30);
 801
 802             /* Update vectorial force */
 803             fix3             = _mm_add_pd(fix3,tx);
 804             fiy3             = _mm_add_pd(fiy3,ty);
 805             fiz3             = _mm_add_pd(fiz3,tz);
 806
 807             fjx0             = _mm_add_pd(fjx0,tx);
 808             fjy0             = _mm_add_pd(fjy0,ty);
 809             fjz0             = _mm_add_pd(fjz0,tz);
 810
 811             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 812
 813             /* Inner loop uses 84 flops */
 814         }
 815
 816         /* End of innermost loop */
 817
 818         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 819                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 820
 821         /* Increment number of inner iterations */
 822         inneriter                  += j_index_end - j_index_start;
 823
 824         /* Outer loop uses 18 flops */
 825     }
 826
 827     /* Increment number of outer iterations */
 828     outeriter        += nri;
 829
 830     /* Update outer/inner flops */
 831
 832     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*84);
 833 }