src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecCoul_VdwNone_GeomW4P1_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_double.h"
  48 #include "kernelutil_x86_sse2_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW4P1_VF_sse2_double
  52  * Electrostatics interaction: Coulomb
  53  * VdW interaction:            None
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCoul_VdwNone_GeomW4P1_VF_sse2_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset1;
  81     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  82     int              vdwioffset2;
  83     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  84     int              vdwioffset3;
  85     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  86     int              vdwjidx0A,vdwjidx0B;
  87     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  89     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  90     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  91     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     __m128d          dummy_mask,cutoff_mask;
  94     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  95     __m128d          one     = _mm_set1_pd(1.0);
  96     __m128d          two     = _mm_set1_pd(2.0);
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = _mm_set1_pd(fr->epsfac);
 109     charge           = mdatoms->chargeA;
 110
 111     /* Setup water-specific parameters */
 112     inr              = nlist->iinr[0];
 113     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 114     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 115     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 116
 117     /* Avoid stupid compiler warnings */
 118     jnrA = jnrB = 0;
 119     j_coord_offsetA = 0;
 120     j_coord_offsetB = 0;
 121
 122     outeriter        = 0;
 123     inneriter        = 0;
 124
 125     /* Start outer loop over neighborlists */
 126     for(iidx=0; iidx<nri; iidx++)
 127     {
 128         /* Load shift vector for this list */
 129         i_shift_offset   = DIM*shiftidx[iidx];
 130
 131         /* Load limits for loop over neighbors */
 132         j_index_start    = jindex[iidx];
 133         j_index_end      = jindex[iidx+1];
 134
 135         /* Get outer coordinate index */
 136         inr              = iinr[iidx];
 137         i_coord_offset   = DIM*inr;
 138
 139         /* Load i particle coords and add shift vector */
 140         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 141                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 142
 143         fix1             = _mm_setzero_pd();
 144         fiy1             = _mm_setzero_pd();
 145         fiz1             = _mm_setzero_pd();
 146         fix2             = _mm_setzero_pd();
 147         fiy2             = _mm_setzero_pd();
 148         fiz2             = _mm_setzero_pd();
 149         fix3             = _mm_setzero_pd();
 150         fiy3             = _mm_setzero_pd();
 151         fiz3             = _mm_setzero_pd();
 152
 153         /* Reset potential sums */
 154         velecsum         = _mm_setzero_pd();
 155
 156         /* Start inner kernel loop */
 157         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 158         {
 159
 160             /* Get j neighbor index, and coordinate index */
 161             jnrA             = jjnr[jidx];
 162             jnrB             = jjnr[jidx+1];
 163             j_coord_offsetA  = DIM*jnrA;
 164             j_coord_offsetB  = DIM*jnrB;
 165
 166             /* load j atom coordinates */
 167             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 168                                               &jx0,&jy0,&jz0);
 169
 170             /* Calculate displacement vector */
 171             dx10             = _mm_sub_pd(ix1,jx0);
 172             dy10             = _mm_sub_pd(iy1,jy0);
 173             dz10             = _mm_sub_pd(iz1,jz0);
 174             dx20             = _mm_sub_pd(ix2,jx0);
 175             dy20             = _mm_sub_pd(iy2,jy0);
 176             dz20             = _mm_sub_pd(iz2,jz0);
 177             dx30             = _mm_sub_pd(ix3,jx0);
 178             dy30             = _mm_sub_pd(iy3,jy0);
 179             dz30             = _mm_sub_pd(iz3,jz0);
 180
 181             /* Calculate squared distance and things based on it */
 182             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 183             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 184             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 185
 186             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 187             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 188             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 189
 190             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 191             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 192             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 193
 194             /* Load parameters for j particles */
 195             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 196
 197             fjx0             = _mm_setzero_pd();
 198             fjy0             = _mm_setzero_pd();
 199             fjz0             = _mm_setzero_pd();
 200
 201             /**************************
 202              * CALCULATE INTERACTIONS *
 203              **************************/
 204
 205             /* Compute parameters for interactions between i and j atoms */
 206             qq10             = _mm_mul_pd(iq1,jq0);
 207
 208             /* COULOMB ELECTROSTATICS */
 209             velec            = _mm_mul_pd(qq10,rinv10);
 210             felec            = _mm_mul_pd(velec,rinvsq10);
 211
 212             /* Update potential sum for this i atom from the interaction with this j atom. */
 213             velecsum         = _mm_add_pd(velecsum,velec);
 214
 215             fscal            = felec;
 216
 217             /* Calculate temporary vectorial force */
 218             tx               = _mm_mul_pd(fscal,dx10);
 219             ty               = _mm_mul_pd(fscal,dy10);
 220             tz               = _mm_mul_pd(fscal,dz10);
 221
 222             /* Update vectorial force */
 223             fix1             = _mm_add_pd(fix1,tx);
 224             fiy1             = _mm_add_pd(fiy1,ty);
 225             fiz1             = _mm_add_pd(fiz1,tz);
 226
 227             fjx0             = _mm_add_pd(fjx0,tx);
 228             fjy0             = _mm_add_pd(fjy0,ty);
 229             fjz0             = _mm_add_pd(fjz0,tz);
 230
 231             /**************************
 232              * CALCULATE INTERACTIONS *
 233              **************************/
 234
 235             /* Compute parameters for interactions between i and j atoms */
 236             qq20             = _mm_mul_pd(iq2,jq0);
 237
 238             /* COULOMB ELECTROSTATICS */
 239             velec            = _mm_mul_pd(qq20,rinv20);
 240             felec            = _mm_mul_pd(velec,rinvsq20);
 241
 242             /* Update potential sum for this i atom from the interaction with this j atom. */
 243             velecsum         = _mm_add_pd(velecsum,velec);
 244
 245             fscal            = felec;
 246
 247             /* Calculate temporary vectorial force */
 248             tx               = _mm_mul_pd(fscal,dx20);
 249             ty               = _mm_mul_pd(fscal,dy20);
 250             tz               = _mm_mul_pd(fscal,dz20);
 251
 252             /* Update vectorial force */
 253             fix2             = _mm_add_pd(fix2,tx);
 254             fiy2             = _mm_add_pd(fiy2,ty);
 255             fiz2             = _mm_add_pd(fiz2,tz);
 256
 257             fjx0             = _mm_add_pd(fjx0,tx);
 258             fjy0             = _mm_add_pd(fjy0,ty);
 259             fjz0             = _mm_add_pd(fjz0,tz);
 260
 261             /**************************
 262              * CALCULATE INTERACTIONS *
 263              **************************/
 264
 265             /* Compute parameters for interactions between i and j atoms */
 266             qq30             = _mm_mul_pd(iq3,jq0);
 267
 268             /* COULOMB ELECTROSTATICS */
 269             velec            = _mm_mul_pd(qq30,rinv30);
 270             felec            = _mm_mul_pd(velec,rinvsq30);
 271
 272             /* Update potential sum for this i atom from the interaction with this j atom. */
 273             velecsum         = _mm_add_pd(velecsum,velec);
 274
 275             fscal            = felec;
 276
 277             /* Calculate temporary vectorial force */
 278             tx               = _mm_mul_pd(fscal,dx30);
 279             ty               = _mm_mul_pd(fscal,dy30);
 280             tz               = _mm_mul_pd(fscal,dz30);
 281
 282             /* Update vectorial force */
 283             fix3             = _mm_add_pd(fix3,tx);
 284             fiy3             = _mm_add_pd(fiy3,ty);
 285             fiz3             = _mm_add_pd(fiz3,tz);
 286
 287             fjx0             = _mm_add_pd(fjx0,tx);
 288             fjy0             = _mm_add_pd(fjy0,ty);
 289             fjz0             = _mm_add_pd(fjz0,tz);
 290
 291             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 292
 293             /* Inner loop uses 87 flops */
 294         }
 295
 296         if(jidx<j_index_end)
 297         {
 298
 299             jnrA             = jjnr[jidx];
 300             j_coord_offsetA  = DIM*jnrA;
 301
 302             /* load j atom coordinates */
 303             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 304                                               &jx0,&jy0,&jz0);
 305
 306             /* Calculate displacement vector */
 307             dx10             = _mm_sub_pd(ix1,jx0);
 308             dy10             = _mm_sub_pd(iy1,jy0);
 309             dz10             = _mm_sub_pd(iz1,jz0);
 310             dx20             = _mm_sub_pd(ix2,jx0);
 311             dy20             = _mm_sub_pd(iy2,jy0);
 312             dz20             = _mm_sub_pd(iz2,jz0);
 313             dx30             = _mm_sub_pd(ix3,jx0);
 314             dy30             = _mm_sub_pd(iy3,jy0);
 315             dz30             = _mm_sub_pd(iz3,jz0);
 316
 317             /* Calculate squared distance and things based on it */
 318             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 319             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 320             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 321
 322             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 323             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 324             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 325
 326             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 327             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 328             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 329
 330             /* Load parameters for j particles */
 331             jq0              = _mm_load_sd(charge+jnrA+0);
 332
 333             fjx0             = _mm_setzero_pd();
 334             fjy0             = _mm_setzero_pd();
 335             fjz0             = _mm_setzero_pd();
 336
 337             /**************************
 338              * CALCULATE INTERACTIONS *
 339              **************************/
 340
 341             /* Compute parameters for interactions between i and j atoms */
 342             qq10             = _mm_mul_pd(iq1,jq0);
 343
 344             /* COULOMB ELECTROSTATICS */
 345             velec            = _mm_mul_pd(qq10,rinv10);
 346             felec            = _mm_mul_pd(velec,rinvsq10);
 347
 348             /* Update potential sum for this i atom from the interaction with this j atom. */
 349             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 350             velecsum         = _mm_add_pd(velecsum,velec);
 351
 352             fscal            = felec;
 353
 354             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 355
 356             /* Calculate temporary vectorial force */
 357             tx               = _mm_mul_pd(fscal,dx10);
 358             ty               = _mm_mul_pd(fscal,dy10);
 359             tz               = _mm_mul_pd(fscal,dz10);
 360
 361             /* Update vectorial force */
 362             fix1             = _mm_add_pd(fix1,tx);
 363             fiy1             = _mm_add_pd(fiy1,ty);
 364             fiz1             = _mm_add_pd(fiz1,tz);
 365
 366             fjx0             = _mm_add_pd(fjx0,tx);
 367             fjy0             = _mm_add_pd(fjy0,ty);
 368             fjz0             = _mm_add_pd(fjz0,tz);
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             /* Compute parameters for interactions between i and j atoms */
 375             qq20             = _mm_mul_pd(iq2,jq0);
 376
 377             /* COULOMB ELECTROSTATICS */
 378             velec            = _mm_mul_pd(qq20,rinv20);
 379             felec            = _mm_mul_pd(velec,rinvsq20);
 380
 381             /* Update potential sum for this i atom from the interaction with this j atom. */
 382             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 383             velecsum         = _mm_add_pd(velecsum,velec);
 384
 385             fscal            = felec;
 386
 387             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 388
 389             /* Calculate temporary vectorial force */
 390             tx               = _mm_mul_pd(fscal,dx20);
 391             ty               = _mm_mul_pd(fscal,dy20);
 392             tz               = _mm_mul_pd(fscal,dz20);
 393
 394             /* Update vectorial force */
 395             fix2             = _mm_add_pd(fix2,tx);
 396             fiy2             = _mm_add_pd(fiy2,ty);
 397             fiz2             = _mm_add_pd(fiz2,tz);
 398
 399             fjx0             = _mm_add_pd(fjx0,tx);
 400             fjy0             = _mm_add_pd(fjy0,ty);
 401             fjz0             = _mm_add_pd(fjz0,tz);
 402
 403             /**************************
 404              * CALCULATE INTERACTIONS *
 405              **************************/
 406
 407             /* Compute parameters for interactions between i and j atoms */
 408             qq30             = _mm_mul_pd(iq3,jq0);
 409
 410             /* COULOMB ELECTROSTATICS */
 411             velec            = _mm_mul_pd(qq30,rinv30);
 412             felec            = _mm_mul_pd(velec,rinvsq30);
 413
 414             /* Update potential sum for this i atom from the interaction with this j atom. */
 415             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 416             velecsum         = _mm_add_pd(velecsum,velec);
 417
 418             fscal            = felec;
 419
 420             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 421
 422             /* Calculate temporary vectorial force */
 423             tx               = _mm_mul_pd(fscal,dx30);
 424             ty               = _mm_mul_pd(fscal,dy30);
 425             tz               = _mm_mul_pd(fscal,dz30);
 426
 427             /* Update vectorial force */
 428             fix3             = _mm_add_pd(fix3,tx);
 429             fiy3             = _mm_add_pd(fiy3,ty);
 430             fiz3             = _mm_add_pd(fiz3,tz);
 431
 432             fjx0             = _mm_add_pd(fjx0,tx);
 433             fjy0             = _mm_add_pd(fjy0,ty);
 434             fjz0             = _mm_add_pd(fjz0,tz);
 435
 436             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 437
 438             /* Inner loop uses 87 flops */
 439         }
 440
 441         /* End of innermost loop */
 442
 443         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 444                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 445
 446         ggid                        = gid[iidx];
 447         /* Update potential energies */
 448         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 449
 450         /* Increment number of inner iterations */
 451         inneriter                  += j_index_end - j_index_start;
 452
 453         /* Outer loop uses 19 flops */
 454     }
 455
 456     /* Increment number of outer iterations */
 457     outeriter        += nri;
 458
 459     /* Update outer/inner flops */
 460
 461     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*87);
 462 }
 463 /*
 464  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW4P1_F_sse2_double
 465  * Electrostatics interaction: Coulomb
 466  * VdW interaction:            None
 467  * Geometry:                   Water4-Particle
 468  * Calculate force/pot:        Force
 469  */
 470 void
 471 nb_kernel_ElecCoul_VdwNone_GeomW4P1_F_sse2_double
 472                     (t_nblist                    * gmx_restrict       nlist,
 473                      rvec                        * gmx_restrict          xx,
 474                      rvec                        * gmx_restrict          ff,
 475                      t_forcerec                  * gmx_restrict          fr,
 476                      t_mdatoms                   * gmx_restrict     mdatoms,
 477                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 478                      t_nrnb                      * gmx_restrict        nrnb)
 479 {
 480     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 481      * just 0 for non-waters.
 482      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 483      * jnr indices corresponding to data put in the four positions in the SIMD register.
 484      */
 485     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 486     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 487     int              jnrA,jnrB;
 488     int              j_coord_offsetA,j_coord_offsetB;
 489     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 490     real             rcutoff_scalar;
 491     real             *shiftvec,*fshift,*x,*f;
 492     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 493     int              vdwioffset1;
 494     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 495     int              vdwioffset2;
 496     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 497     int              vdwioffset3;
 498     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 499     int              vdwjidx0A,vdwjidx0B;
 500     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 501     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 502     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 503     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 504     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 505     real             *charge;
 506     __m128d          dummy_mask,cutoff_mask;
 507     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 508     __m128d          one     = _mm_set1_pd(1.0);
 509     __m128d          two     = _mm_set1_pd(2.0);
 510     x                = xx[0];
 511     f                = ff[0];
 512
 513     nri              = nlist->nri;
 514     iinr             = nlist->iinr;
 515     jindex           = nlist->jindex;
 516     jjnr             = nlist->jjnr;
 517     shiftidx         = nlist->shift;
 518     gid              = nlist->gid;
 519     shiftvec         = fr->shift_vec[0];
 520     fshift           = fr->fshift[0];
 521     facel            = _mm_set1_pd(fr->epsfac);
 522     charge           = mdatoms->chargeA;
 523
 524     /* Setup water-specific parameters */
 525     inr              = nlist->iinr[0];
 526     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 527     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 528     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 529
 530     /* Avoid stupid compiler warnings */
 531     jnrA = jnrB = 0;
 532     j_coord_offsetA = 0;
 533     j_coord_offsetB = 0;
 534
 535     outeriter        = 0;
 536     inneriter        = 0;
 537
 538     /* Start outer loop over neighborlists */
 539     for(iidx=0; iidx<nri; iidx++)
 540     {
 541         /* Load shift vector for this list */
 542         i_shift_offset   = DIM*shiftidx[iidx];
 543
 544         /* Load limits for loop over neighbors */
 545         j_index_start    = jindex[iidx];
 546         j_index_end      = jindex[iidx+1];
 547
 548         /* Get outer coordinate index */
 549         inr              = iinr[iidx];
 550         i_coord_offset   = DIM*inr;
 551
 552         /* Load i particle coords and add shift vector */
 553         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 554                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 555
 556         fix1             = _mm_setzero_pd();
 557         fiy1             = _mm_setzero_pd();
 558         fiz1             = _mm_setzero_pd();
 559         fix2             = _mm_setzero_pd();
 560         fiy2             = _mm_setzero_pd();
 561         fiz2             = _mm_setzero_pd();
 562         fix3             = _mm_setzero_pd();
 563         fiy3             = _mm_setzero_pd();
 564         fiz3             = _mm_setzero_pd();
 565
 566         /* Start inner kernel loop */
 567         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 568         {
 569
 570             /* Get j neighbor index, and coordinate index */
 571             jnrA             = jjnr[jidx];
 572             jnrB             = jjnr[jidx+1];
 573             j_coord_offsetA  = DIM*jnrA;
 574             j_coord_offsetB  = DIM*jnrB;
 575
 576             /* load j atom coordinates */
 577             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 578                                               &jx0,&jy0,&jz0);
 579
 580             /* Calculate displacement vector */
 581             dx10             = _mm_sub_pd(ix1,jx0);
 582             dy10             = _mm_sub_pd(iy1,jy0);
 583             dz10             = _mm_sub_pd(iz1,jz0);
 584             dx20             = _mm_sub_pd(ix2,jx0);
 585             dy20             = _mm_sub_pd(iy2,jy0);
 586             dz20             = _mm_sub_pd(iz2,jz0);
 587             dx30             = _mm_sub_pd(ix3,jx0);
 588             dy30             = _mm_sub_pd(iy3,jy0);
 589             dz30             = _mm_sub_pd(iz3,jz0);
 590
 591             /* Calculate squared distance and things based on it */
 592             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 593             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 594             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 595
 596             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 597             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 598             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 599
 600             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 601             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 602             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 603
 604             /* Load parameters for j particles */
 605             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 606
 607             fjx0             = _mm_setzero_pd();
 608             fjy0             = _mm_setzero_pd();
 609             fjz0             = _mm_setzero_pd();
 610
 611             /**************************
 612              * CALCULATE INTERACTIONS *
 613              **************************/
 614
 615             /* Compute parameters for interactions between i and j atoms */
 616             qq10             = _mm_mul_pd(iq1,jq0);
 617
 618             /* COULOMB ELECTROSTATICS */
 619             velec            = _mm_mul_pd(qq10,rinv10);
 620             felec            = _mm_mul_pd(velec,rinvsq10);
 621
 622             fscal            = felec;
 623
 624             /* Calculate temporary vectorial force */
 625             tx               = _mm_mul_pd(fscal,dx10);
 626             ty               = _mm_mul_pd(fscal,dy10);
 627             tz               = _mm_mul_pd(fscal,dz10);
 628
 629             /* Update vectorial force */
 630             fix1             = _mm_add_pd(fix1,tx);
 631             fiy1             = _mm_add_pd(fiy1,ty);
 632             fiz1             = _mm_add_pd(fiz1,tz);
 633
 634             fjx0             = _mm_add_pd(fjx0,tx);
 635             fjy0             = _mm_add_pd(fjy0,ty);
 636             fjz0             = _mm_add_pd(fjz0,tz);
 637
 638             /**************************
 639              * CALCULATE INTERACTIONS *
 640              **************************/
 641
 642             /* Compute parameters for interactions between i and j atoms */
 643             qq20             = _mm_mul_pd(iq2,jq0);
 644
 645             /* COULOMB ELECTROSTATICS */
 646             velec            = _mm_mul_pd(qq20,rinv20);
 647             felec            = _mm_mul_pd(velec,rinvsq20);
 648
 649             fscal            = felec;
 650
 651             /* Calculate temporary vectorial force */
 652             tx               = _mm_mul_pd(fscal,dx20);
 653             ty               = _mm_mul_pd(fscal,dy20);
 654             tz               = _mm_mul_pd(fscal,dz20);
 655
 656             /* Update vectorial force */
 657             fix2             = _mm_add_pd(fix2,tx);
 658             fiy2             = _mm_add_pd(fiy2,ty);
 659             fiz2             = _mm_add_pd(fiz2,tz);
 660
 661             fjx0             = _mm_add_pd(fjx0,tx);
 662             fjy0             = _mm_add_pd(fjy0,ty);
 663             fjz0             = _mm_add_pd(fjz0,tz);
 664
 665             /**************************
 666              * CALCULATE INTERACTIONS *
 667              **************************/
 668
 669             /* Compute parameters for interactions between i and j atoms */
 670             qq30             = _mm_mul_pd(iq3,jq0);
 671
 672             /* COULOMB ELECTROSTATICS */
 673             velec            = _mm_mul_pd(qq30,rinv30);
 674             felec            = _mm_mul_pd(velec,rinvsq30);
 675
 676             fscal            = felec;
 677
 678             /* Calculate temporary vectorial force */
 679             tx               = _mm_mul_pd(fscal,dx30);
 680             ty               = _mm_mul_pd(fscal,dy30);
 681             tz               = _mm_mul_pd(fscal,dz30);
 682
 683             /* Update vectorial force */
 684             fix3             = _mm_add_pd(fix3,tx);
 685             fiy3             = _mm_add_pd(fiy3,ty);
 686             fiz3             = _mm_add_pd(fiz3,tz);
 687
 688             fjx0             = _mm_add_pd(fjx0,tx);
 689             fjy0             = _mm_add_pd(fjy0,ty);
 690             fjz0             = _mm_add_pd(fjz0,tz);
 691
 692             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 693
 694             /* Inner loop uses 84 flops */
 695         }
 696
 697         if(jidx<j_index_end)
 698         {
 699
 700             jnrA             = jjnr[jidx];
 701             j_coord_offsetA  = DIM*jnrA;
 702
 703             /* load j atom coordinates */
 704             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 705                                               &jx0,&jy0,&jz0);
 706
 707             /* Calculate displacement vector */
 708             dx10             = _mm_sub_pd(ix1,jx0);
 709             dy10             = _mm_sub_pd(iy1,jy0);
 710             dz10             = _mm_sub_pd(iz1,jz0);
 711             dx20             = _mm_sub_pd(ix2,jx0);
 712             dy20             = _mm_sub_pd(iy2,jy0);
 713             dz20             = _mm_sub_pd(iz2,jz0);
 714             dx30             = _mm_sub_pd(ix3,jx0);
 715             dy30             = _mm_sub_pd(iy3,jy0);
 716             dz30             = _mm_sub_pd(iz3,jz0);
 717
 718             /* Calculate squared distance and things based on it */
 719             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 720             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 721             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 722
 723             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 724             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 725             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 726
 727             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 728             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 729             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 730
 731             /* Load parameters for j particles */
 732             jq0              = _mm_load_sd(charge+jnrA+0);
 733
 734             fjx0             = _mm_setzero_pd();
 735             fjy0             = _mm_setzero_pd();
 736             fjz0             = _mm_setzero_pd();
 737
 738             /**************************
 739              * CALCULATE INTERACTIONS *
 740              **************************/
 741
 742             /* Compute parameters for interactions between i and j atoms */
 743             qq10             = _mm_mul_pd(iq1,jq0);
 744
 745             /* COULOMB ELECTROSTATICS */
 746             velec            = _mm_mul_pd(qq10,rinv10);
 747             felec            = _mm_mul_pd(velec,rinvsq10);
 748
 749             fscal            = felec;
 750
 751             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 752
 753             /* Calculate temporary vectorial force */
 754             tx               = _mm_mul_pd(fscal,dx10);
 755             ty               = _mm_mul_pd(fscal,dy10);
 756             tz               = _mm_mul_pd(fscal,dz10);
 757
 758             /* Update vectorial force */
 759             fix1             = _mm_add_pd(fix1,tx);
 760             fiy1             = _mm_add_pd(fiy1,ty);
 761             fiz1             = _mm_add_pd(fiz1,tz);
 762
 763             fjx0             = _mm_add_pd(fjx0,tx);
 764             fjy0             = _mm_add_pd(fjy0,ty);
 765             fjz0             = _mm_add_pd(fjz0,tz);
 766
 767             /**************************
 768              * CALCULATE INTERACTIONS *
 769              **************************/
 770
 771             /* Compute parameters for interactions between i and j atoms */
 772             qq20             = _mm_mul_pd(iq2,jq0);
 773
 774             /* COULOMB ELECTROSTATICS */
 775             velec            = _mm_mul_pd(qq20,rinv20);
 776             felec            = _mm_mul_pd(velec,rinvsq20);
 777
 778             fscal            = felec;
 779
 780             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 781
 782             /* Calculate temporary vectorial force */
 783             tx               = _mm_mul_pd(fscal,dx20);
 784             ty               = _mm_mul_pd(fscal,dy20);
 785             tz               = _mm_mul_pd(fscal,dz20);
 786
 787             /* Update vectorial force */
 788             fix2             = _mm_add_pd(fix2,tx);
 789             fiy2             = _mm_add_pd(fiy2,ty);
 790             fiz2             = _mm_add_pd(fiz2,tz);
 791
 792             fjx0             = _mm_add_pd(fjx0,tx);
 793             fjy0             = _mm_add_pd(fjy0,ty);
 794             fjz0             = _mm_add_pd(fjz0,tz);
 795
 796             /**************************
 797              * CALCULATE INTERACTIONS *
 798              **************************/
 799
 800             /* Compute parameters for interactions between i and j atoms */
 801             qq30             = _mm_mul_pd(iq3,jq0);
 802
 803             /* COULOMB ELECTROSTATICS */
 804             velec            = _mm_mul_pd(qq30,rinv30);
 805             felec            = _mm_mul_pd(velec,rinvsq30);
 806
 807             fscal            = felec;
 808
 809             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 810
 811             /* Calculate temporary vectorial force */
 812             tx               = _mm_mul_pd(fscal,dx30);
 813             ty               = _mm_mul_pd(fscal,dy30);
 814             tz               = _mm_mul_pd(fscal,dz30);
 815
 816             /* Update vectorial force */
 817             fix3             = _mm_add_pd(fix3,tx);
 818             fiy3             = _mm_add_pd(fiy3,ty);
 819             fiz3             = _mm_add_pd(fiz3,tz);
 820
 821             fjx0             = _mm_add_pd(fjx0,tx);
 822             fjy0             = _mm_add_pd(fjy0,ty);
 823             fjz0             = _mm_add_pd(fjz0,tz);
 824
 825             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 826
 827             /* Inner loop uses 84 flops */
 828         }
 829
 830         /* End of innermost loop */
 831
 832         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 833                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 834
 835         /* Increment number of inner iterations */
 836         inneriter                  += j_index_end - j_index_start;
 837
 838         /* Outer loop uses 18 flops */
 839     }
 840
 841     /* Increment number of outer iterations */
 842     outeriter        += nri;
 843
 844     /* Update outer/inner flops */
 845
 846     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*84);
 847 }