src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecCoul_VdwLJ_GeomW3W3_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_double.h"
  50 #include "kernelutil_x86_sse2_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3W3_VF_sse2_double
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_VF_sse2_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     int              vdwjidx1A,vdwjidx1B;
  91     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  92     int              vdwjidx2A,vdwjidx2B;
  93     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  94     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  96     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  97     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 101     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     int              nvdwtype;
 106     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 107     int              *vdwtype;
 108     real             *vdwparam;
 109     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 110     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 111     __m128d          dummy_mask,cutoff_mask;
 112     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 113     __m128d          one     = _mm_set1_pd(1.0);
 114     __m128d          two     = _mm_set1_pd(2.0);
 115     x                = xx[0];
 116     f                = ff[0];
 117
 118     nri              = nlist->nri;
 119     iinr             = nlist->iinr;
 120     jindex           = nlist->jindex;
 121     jjnr             = nlist->jjnr;
 122     shiftidx         = nlist->shift;
 123     gid              = nlist->gid;
 124     shiftvec         = fr->shift_vec[0];
 125     fshift           = fr->fshift[0];
 126     facel            = _mm_set1_pd(fr->epsfac);
 127     charge           = mdatoms->chargeA;
 128     nvdwtype         = fr->ntype;
 129     vdwparam         = fr->nbfp;
 130     vdwtype          = mdatoms->typeA;
 131
 132     /* Setup water-specific parameters */
 133     inr              = nlist->iinr[0];
 134     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 135     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 136     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 137     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 138
 139     jq0              = _mm_set1_pd(charge[inr+0]);
 140     jq1              = _mm_set1_pd(charge[inr+1]);
 141     jq2              = _mm_set1_pd(charge[inr+2]);
 142     vdwjidx0A        = 2*vdwtype[inr+0];
 143     qq00             = _mm_mul_pd(iq0,jq0);
 144     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 145     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 146     qq01             = _mm_mul_pd(iq0,jq1);
 147     qq02             = _mm_mul_pd(iq0,jq2);
 148     qq10             = _mm_mul_pd(iq1,jq0);
 149     qq11             = _mm_mul_pd(iq1,jq1);
 150     qq12             = _mm_mul_pd(iq1,jq2);
 151     qq20             = _mm_mul_pd(iq2,jq0);
 152     qq21             = _mm_mul_pd(iq2,jq1);
 153     qq22             = _mm_mul_pd(iq2,jq2);
 154
 155     /* Avoid stupid compiler warnings */
 156     jnrA = jnrB = 0;
 157     j_coord_offsetA = 0;
 158     j_coord_offsetB = 0;
 159
 160     outeriter        = 0;
 161     inneriter        = 0;
 162
 163     /* Start outer loop over neighborlists */
 164     for(iidx=0; iidx<nri; iidx++)
 165     {
 166         /* Load shift vector for this list */
 167         i_shift_offset   = DIM*shiftidx[iidx];
 168
 169         /* Load limits for loop over neighbors */
 170         j_index_start    = jindex[iidx];
 171         j_index_end      = jindex[iidx+1];
 172
 173         /* Get outer coordinate index */
 174         inr              = iinr[iidx];
 175         i_coord_offset   = DIM*inr;
 176
 177         /* Load i particle coords and add shift vector */
 178         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 179                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 180
 181         fix0             = _mm_setzero_pd();
 182         fiy0             = _mm_setzero_pd();
 183         fiz0             = _mm_setzero_pd();
 184         fix1             = _mm_setzero_pd();
 185         fiy1             = _mm_setzero_pd();
 186         fiz1             = _mm_setzero_pd();
 187         fix2             = _mm_setzero_pd();
 188         fiy2             = _mm_setzero_pd();
 189         fiz2             = _mm_setzero_pd();
 190
 191         /* Reset potential sums */
 192         velecsum         = _mm_setzero_pd();
 193         vvdwsum          = _mm_setzero_pd();
 194
 195         /* Start inner kernel loop */
 196         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 197         {
 198
 199             /* Get j neighbor index, and coordinate index */
 200             jnrA             = jjnr[jidx];
 201             jnrB             = jjnr[jidx+1];
 202             j_coord_offsetA  = DIM*jnrA;
 203             j_coord_offsetB  = DIM*jnrB;
 204
 205             /* load j atom coordinates */
 206             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 207                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 208
 209             /* Calculate displacement vector */
 210             dx00             = _mm_sub_pd(ix0,jx0);
 211             dy00             = _mm_sub_pd(iy0,jy0);
 212             dz00             = _mm_sub_pd(iz0,jz0);
 213             dx01             = _mm_sub_pd(ix0,jx1);
 214             dy01             = _mm_sub_pd(iy0,jy1);
 215             dz01             = _mm_sub_pd(iz0,jz1);
 216             dx02             = _mm_sub_pd(ix0,jx2);
 217             dy02             = _mm_sub_pd(iy0,jy2);
 218             dz02             = _mm_sub_pd(iz0,jz2);
 219             dx10             = _mm_sub_pd(ix1,jx0);
 220             dy10             = _mm_sub_pd(iy1,jy0);
 221             dz10             = _mm_sub_pd(iz1,jz0);
 222             dx11             = _mm_sub_pd(ix1,jx1);
 223             dy11             = _mm_sub_pd(iy1,jy1);
 224             dz11             = _mm_sub_pd(iz1,jz1);
 225             dx12             = _mm_sub_pd(ix1,jx2);
 226             dy12             = _mm_sub_pd(iy1,jy2);
 227             dz12             = _mm_sub_pd(iz1,jz2);
 228             dx20             = _mm_sub_pd(ix2,jx0);
 229             dy20             = _mm_sub_pd(iy2,jy0);
 230             dz20             = _mm_sub_pd(iz2,jz0);
 231             dx21             = _mm_sub_pd(ix2,jx1);
 232             dy21             = _mm_sub_pd(iy2,jy1);
 233             dz21             = _mm_sub_pd(iz2,jz1);
 234             dx22             = _mm_sub_pd(ix2,jx2);
 235             dy22             = _mm_sub_pd(iy2,jy2);
 236             dz22             = _mm_sub_pd(iz2,jz2);
 237
 238             /* Calculate squared distance and things based on it */
 239             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 240             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 241             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 242             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 243             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 244             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 245             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 246             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 247             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 248
 249             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 250             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 251             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 252             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 253             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 254             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 255             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 256             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 257             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 258
 259             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 260             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 261             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 262             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 263             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 264             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 265             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 266             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 267             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 268
 269             fjx0             = _mm_setzero_pd();
 270             fjy0             = _mm_setzero_pd();
 271             fjz0             = _mm_setzero_pd();
 272             fjx1             = _mm_setzero_pd();
 273             fjy1             = _mm_setzero_pd();
 274             fjz1             = _mm_setzero_pd();
 275             fjx2             = _mm_setzero_pd();
 276             fjy2             = _mm_setzero_pd();
 277             fjz2             = _mm_setzero_pd();
 278
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             /* COULOMB ELECTROSTATICS */
 284             velec            = _mm_mul_pd(qq00,rinv00);
 285             felec            = _mm_mul_pd(velec,rinvsq00);
 286
 287             /* LENNARD-JONES DISPERSION/REPULSION */
 288
 289             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 290             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 291             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 292             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 293             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 294
 295             /* Update potential sum for this i atom from the interaction with this j atom. */
 296             velecsum         = _mm_add_pd(velecsum,velec);
 297             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 298
 299             fscal            = _mm_add_pd(felec,fvdw);
 300
 301             /* Calculate temporary vectorial force */
 302             tx               = _mm_mul_pd(fscal,dx00);
 303             ty               = _mm_mul_pd(fscal,dy00);
 304             tz               = _mm_mul_pd(fscal,dz00);
 305
 306             /* Update vectorial force */
 307             fix0             = _mm_add_pd(fix0,tx);
 308             fiy0             = _mm_add_pd(fiy0,ty);
 309             fiz0             = _mm_add_pd(fiz0,tz);
 310
 311             fjx0             = _mm_add_pd(fjx0,tx);
 312             fjy0             = _mm_add_pd(fjy0,ty);
 313             fjz0             = _mm_add_pd(fjz0,tz);
 314
 315             /**************************
 316              * CALCULATE INTERACTIONS *
 317              **************************/
 318
 319             /* COULOMB ELECTROSTATICS */
 320             velec            = _mm_mul_pd(qq01,rinv01);
 321             felec            = _mm_mul_pd(velec,rinvsq01);
 322
 323             /* Update potential sum for this i atom from the interaction with this j atom. */
 324             velecsum         = _mm_add_pd(velecsum,velec);
 325
 326             fscal            = felec;
 327
 328             /* Calculate temporary vectorial force */
 329             tx               = _mm_mul_pd(fscal,dx01);
 330             ty               = _mm_mul_pd(fscal,dy01);
 331             tz               = _mm_mul_pd(fscal,dz01);
 332
 333             /* Update vectorial force */
 334             fix0             = _mm_add_pd(fix0,tx);
 335             fiy0             = _mm_add_pd(fiy0,ty);
 336             fiz0             = _mm_add_pd(fiz0,tz);
 337
 338             fjx1             = _mm_add_pd(fjx1,tx);
 339             fjy1             = _mm_add_pd(fjy1,ty);
 340             fjz1             = _mm_add_pd(fjz1,tz);
 341
 342             /**************************
 343              * CALCULATE INTERACTIONS *
 344              **************************/
 345
 346             /* COULOMB ELECTROSTATICS */
 347             velec            = _mm_mul_pd(qq02,rinv02);
 348             felec            = _mm_mul_pd(velec,rinvsq02);
 349
 350             /* Update potential sum for this i atom from the interaction with this j atom. */
 351             velecsum         = _mm_add_pd(velecsum,velec);
 352
 353             fscal            = felec;
 354
 355             /* Calculate temporary vectorial force */
 356             tx               = _mm_mul_pd(fscal,dx02);
 357             ty               = _mm_mul_pd(fscal,dy02);
 358             tz               = _mm_mul_pd(fscal,dz02);
 359
 360             /* Update vectorial force */
 361             fix0             = _mm_add_pd(fix0,tx);
 362             fiy0             = _mm_add_pd(fiy0,ty);
 363             fiz0             = _mm_add_pd(fiz0,tz);
 364
 365             fjx2             = _mm_add_pd(fjx2,tx);
 366             fjy2             = _mm_add_pd(fjy2,ty);
 367             fjz2             = _mm_add_pd(fjz2,tz);
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             /* COULOMB ELECTROSTATICS */
 374             velec            = _mm_mul_pd(qq10,rinv10);
 375             felec            = _mm_mul_pd(velec,rinvsq10);
 376
 377             /* Update potential sum for this i atom from the interaction with this j atom. */
 378             velecsum         = _mm_add_pd(velecsum,velec);
 379
 380             fscal            = felec;
 381
 382             /* Calculate temporary vectorial force */
 383             tx               = _mm_mul_pd(fscal,dx10);
 384             ty               = _mm_mul_pd(fscal,dy10);
 385             tz               = _mm_mul_pd(fscal,dz10);
 386
 387             /* Update vectorial force */
 388             fix1             = _mm_add_pd(fix1,tx);
 389             fiy1             = _mm_add_pd(fiy1,ty);
 390             fiz1             = _mm_add_pd(fiz1,tz);
 391
 392             fjx0             = _mm_add_pd(fjx0,tx);
 393             fjy0             = _mm_add_pd(fjy0,ty);
 394             fjz0             = _mm_add_pd(fjz0,tz);
 395
 396             /**************************
 397              * CALCULATE INTERACTIONS *
 398              **************************/
 399
 400             /* COULOMB ELECTROSTATICS */
 401             velec            = _mm_mul_pd(qq11,rinv11);
 402             felec            = _mm_mul_pd(velec,rinvsq11);
 403
 404             /* Update potential sum for this i atom from the interaction with this j atom. */
 405             velecsum         = _mm_add_pd(velecsum,velec);
 406
 407             fscal            = felec;
 408
 409             /* Calculate temporary vectorial force */
 410             tx               = _mm_mul_pd(fscal,dx11);
 411             ty               = _mm_mul_pd(fscal,dy11);
 412             tz               = _mm_mul_pd(fscal,dz11);
 413
 414             /* Update vectorial force */
 415             fix1             = _mm_add_pd(fix1,tx);
 416             fiy1             = _mm_add_pd(fiy1,ty);
 417             fiz1             = _mm_add_pd(fiz1,tz);
 418
 419             fjx1             = _mm_add_pd(fjx1,tx);
 420             fjy1             = _mm_add_pd(fjy1,ty);
 421             fjz1             = _mm_add_pd(fjz1,tz);
 422
 423             /**************************
 424              * CALCULATE INTERACTIONS *
 425              **************************/
 426
 427             /* COULOMB ELECTROSTATICS */
 428             velec            = _mm_mul_pd(qq12,rinv12);
 429             felec            = _mm_mul_pd(velec,rinvsq12);
 430
 431             /* Update potential sum for this i atom from the interaction with this j atom. */
 432             velecsum         = _mm_add_pd(velecsum,velec);
 433
 434             fscal            = felec;
 435
 436             /* Calculate temporary vectorial force */
 437             tx               = _mm_mul_pd(fscal,dx12);
 438             ty               = _mm_mul_pd(fscal,dy12);
 439             tz               = _mm_mul_pd(fscal,dz12);
 440
 441             /* Update vectorial force */
 442             fix1             = _mm_add_pd(fix1,tx);
 443             fiy1             = _mm_add_pd(fiy1,ty);
 444             fiz1             = _mm_add_pd(fiz1,tz);
 445
 446             fjx2             = _mm_add_pd(fjx2,tx);
 447             fjy2             = _mm_add_pd(fjy2,ty);
 448             fjz2             = _mm_add_pd(fjz2,tz);
 449
 450             /**************************
 451              * CALCULATE INTERACTIONS *
 452              **************************/
 453
 454             /* COULOMB ELECTROSTATICS */
 455             velec            = _mm_mul_pd(qq20,rinv20);
 456             felec            = _mm_mul_pd(velec,rinvsq20);
 457
 458             /* Update potential sum for this i atom from the interaction with this j atom. */
 459             velecsum         = _mm_add_pd(velecsum,velec);
 460
 461             fscal            = felec;
 462
 463             /* Calculate temporary vectorial force */
 464             tx               = _mm_mul_pd(fscal,dx20);
 465             ty               = _mm_mul_pd(fscal,dy20);
 466             tz               = _mm_mul_pd(fscal,dz20);
 467
 468             /* Update vectorial force */
 469             fix2             = _mm_add_pd(fix2,tx);
 470             fiy2             = _mm_add_pd(fiy2,ty);
 471             fiz2             = _mm_add_pd(fiz2,tz);
 472
 473             fjx0             = _mm_add_pd(fjx0,tx);
 474             fjy0             = _mm_add_pd(fjy0,ty);
 475             fjz0             = _mm_add_pd(fjz0,tz);
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             /* COULOMB ELECTROSTATICS */
 482             velec            = _mm_mul_pd(qq21,rinv21);
 483             felec            = _mm_mul_pd(velec,rinvsq21);
 484
 485             /* Update potential sum for this i atom from the interaction with this j atom. */
 486             velecsum         = _mm_add_pd(velecsum,velec);
 487
 488             fscal            = felec;
 489
 490             /* Calculate temporary vectorial force */
 491             tx               = _mm_mul_pd(fscal,dx21);
 492             ty               = _mm_mul_pd(fscal,dy21);
 493             tz               = _mm_mul_pd(fscal,dz21);
 494
 495             /* Update vectorial force */
 496             fix2             = _mm_add_pd(fix2,tx);
 497             fiy2             = _mm_add_pd(fiy2,ty);
 498             fiz2             = _mm_add_pd(fiz2,tz);
 499
 500             fjx1             = _mm_add_pd(fjx1,tx);
 501             fjy1             = _mm_add_pd(fjy1,ty);
 502             fjz1             = _mm_add_pd(fjz1,tz);
 503
 504             /**************************
 505              * CALCULATE INTERACTIONS *
 506              **************************/
 507
 508             /* COULOMB ELECTROSTATICS */
 509             velec            = _mm_mul_pd(qq22,rinv22);
 510             felec            = _mm_mul_pd(velec,rinvsq22);
 511
 512             /* Update potential sum for this i atom from the interaction with this j atom. */
 513             velecsum         = _mm_add_pd(velecsum,velec);
 514
 515             fscal            = felec;
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = _mm_mul_pd(fscal,dx22);
 519             ty               = _mm_mul_pd(fscal,dy22);
 520             tz               = _mm_mul_pd(fscal,dz22);
 521
 522             /* Update vectorial force */
 523             fix2             = _mm_add_pd(fix2,tx);
 524             fiy2             = _mm_add_pd(fiy2,ty);
 525             fiz2             = _mm_add_pd(fiz2,tz);
 526
 527             fjx2             = _mm_add_pd(fjx2,tx);
 528             fjy2             = _mm_add_pd(fjy2,ty);
 529             fjz2             = _mm_add_pd(fjz2,tz);
 530
 531             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 532
 533             /* Inner loop uses 264 flops */
 534         }
 535
 536         if(jidx<j_index_end)
 537         {
 538
 539             jnrA             = jjnr[jidx];
 540             j_coord_offsetA  = DIM*jnrA;
 541
 542             /* load j atom coordinates */
 543             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 544                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 545
 546             /* Calculate displacement vector */
 547             dx00             = _mm_sub_pd(ix0,jx0);
 548             dy00             = _mm_sub_pd(iy0,jy0);
 549             dz00             = _mm_sub_pd(iz0,jz0);
 550             dx01             = _mm_sub_pd(ix0,jx1);
 551             dy01             = _mm_sub_pd(iy0,jy1);
 552             dz01             = _mm_sub_pd(iz0,jz1);
 553             dx02             = _mm_sub_pd(ix0,jx2);
 554             dy02             = _mm_sub_pd(iy0,jy2);
 555             dz02             = _mm_sub_pd(iz0,jz2);
 556             dx10             = _mm_sub_pd(ix1,jx0);
 557             dy10             = _mm_sub_pd(iy1,jy0);
 558             dz10             = _mm_sub_pd(iz1,jz0);
 559             dx11             = _mm_sub_pd(ix1,jx1);
 560             dy11             = _mm_sub_pd(iy1,jy1);
 561             dz11             = _mm_sub_pd(iz1,jz1);
 562             dx12             = _mm_sub_pd(ix1,jx2);
 563             dy12             = _mm_sub_pd(iy1,jy2);
 564             dz12             = _mm_sub_pd(iz1,jz2);
 565             dx20             = _mm_sub_pd(ix2,jx0);
 566             dy20             = _mm_sub_pd(iy2,jy0);
 567             dz20             = _mm_sub_pd(iz2,jz0);
 568             dx21             = _mm_sub_pd(ix2,jx1);
 569             dy21             = _mm_sub_pd(iy2,jy1);
 570             dz21             = _mm_sub_pd(iz2,jz1);
 571             dx22             = _mm_sub_pd(ix2,jx2);
 572             dy22             = _mm_sub_pd(iy2,jy2);
 573             dz22             = _mm_sub_pd(iz2,jz2);
 574
 575             /* Calculate squared distance and things based on it */
 576             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 577             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 578             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 579             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 580             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 581             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 582             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 583             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 584             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 585
 586             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 587             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 588             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 589             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 590             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 591             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 592             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 593             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 594             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 595
 596             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 597             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 598             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 599             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 600             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 601             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 602             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 603             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 604             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 605
 606             fjx0             = _mm_setzero_pd();
 607             fjy0             = _mm_setzero_pd();
 608             fjz0             = _mm_setzero_pd();
 609             fjx1             = _mm_setzero_pd();
 610             fjy1             = _mm_setzero_pd();
 611             fjz1             = _mm_setzero_pd();
 612             fjx2             = _mm_setzero_pd();
 613             fjy2             = _mm_setzero_pd();
 614             fjz2             = _mm_setzero_pd();
 615
 616             /**************************
 617              * CALCULATE INTERACTIONS *
 618              **************************/
 619
 620             /* COULOMB ELECTROSTATICS */
 621             velec            = _mm_mul_pd(qq00,rinv00);
 622             felec            = _mm_mul_pd(velec,rinvsq00);
 623
 624             /* LENNARD-JONES DISPERSION/REPULSION */
 625
 626             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 627             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 628             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 629             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 630             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 631
 632             /* Update potential sum for this i atom from the interaction with this j atom. */
 633             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 634             velecsum         = _mm_add_pd(velecsum,velec);
 635             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 636             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 637
 638             fscal            = _mm_add_pd(felec,fvdw);
 639
 640             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 641
 642             /* Calculate temporary vectorial force */
 643             tx               = _mm_mul_pd(fscal,dx00);
 644             ty               = _mm_mul_pd(fscal,dy00);
 645             tz               = _mm_mul_pd(fscal,dz00);
 646
 647             /* Update vectorial force */
 648             fix0             = _mm_add_pd(fix0,tx);
 649             fiy0             = _mm_add_pd(fiy0,ty);
 650             fiz0             = _mm_add_pd(fiz0,tz);
 651
 652             fjx0             = _mm_add_pd(fjx0,tx);
 653             fjy0             = _mm_add_pd(fjy0,ty);
 654             fjz0             = _mm_add_pd(fjz0,tz);
 655
 656             /**************************
 657              * CALCULATE INTERACTIONS *
 658              **************************/
 659
 660             /* COULOMB ELECTROSTATICS */
 661             velec            = _mm_mul_pd(qq01,rinv01);
 662             felec            = _mm_mul_pd(velec,rinvsq01);
 663
 664             /* Update potential sum for this i atom from the interaction with this j atom. */
 665             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 666             velecsum         = _mm_add_pd(velecsum,velec);
 667
 668             fscal            = felec;
 669
 670             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 671
 672             /* Calculate temporary vectorial force */
 673             tx               = _mm_mul_pd(fscal,dx01);
 674             ty               = _mm_mul_pd(fscal,dy01);
 675             tz               = _mm_mul_pd(fscal,dz01);
 676
 677             /* Update vectorial force */
 678             fix0             = _mm_add_pd(fix0,tx);
 679             fiy0             = _mm_add_pd(fiy0,ty);
 680             fiz0             = _mm_add_pd(fiz0,tz);
 681
 682             fjx1             = _mm_add_pd(fjx1,tx);
 683             fjy1             = _mm_add_pd(fjy1,ty);
 684             fjz1             = _mm_add_pd(fjz1,tz);
 685
 686             /**************************
 687              * CALCULATE INTERACTIONS *
 688              **************************/
 689
 690             /* COULOMB ELECTROSTATICS */
 691             velec            = _mm_mul_pd(qq02,rinv02);
 692             felec            = _mm_mul_pd(velec,rinvsq02);
 693
 694             /* Update potential sum for this i atom from the interaction with this j atom. */
 695             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 696             velecsum         = _mm_add_pd(velecsum,velec);
 697
 698             fscal            = felec;
 699
 700             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 701
 702             /* Calculate temporary vectorial force */
 703             tx               = _mm_mul_pd(fscal,dx02);
 704             ty               = _mm_mul_pd(fscal,dy02);
 705             tz               = _mm_mul_pd(fscal,dz02);
 706
 707             /* Update vectorial force */
 708             fix0             = _mm_add_pd(fix0,tx);
 709             fiy0             = _mm_add_pd(fiy0,ty);
 710             fiz0             = _mm_add_pd(fiz0,tz);
 711
 712             fjx2             = _mm_add_pd(fjx2,tx);
 713             fjy2             = _mm_add_pd(fjy2,ty);
 714             fjz2             = _mm_add_pd(fjz2,tz);
 715
 716             /**************************
 717              * CALCULATE INTERACTIONS *
 718              **************************/
 719
 720             /* COULOMB ELECTROSTATICS */
 721             velec            = _mm_mul_pd(qq10,rinv10);
 722             felec            = _mm_mul_pd(velec,rinvsq10);
 723
 724             /* Update potential sum for this i atom from the interaction with this j atom. */
 725             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 726             velecsum         = _mm_add_pd(velecsum,velec);
 727
 728             fscal            = felec;
 729
 730             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 731
 732             /* Calculate temporary vectorial force */
 733             tx               = _mm_mul_pd(fscal,dx10);
 734             ty               = _mm_mul_pd(fscal,dy10);
 735             tz               = _mm_mul_pd(fscal,dz10);
 736
 737             /* Update vectorial force */
 738             fix1             = _mm_add_pd(fix1,tx);
 739             fiy1             = _mm_add_pd(fiy1,ty);
 740             fiz1             = _mm_add_pd(fiz1,tz);
 741
 742             fjx0             = _mm_add_pd(fjx0,tx);
 743             fjy0             = _mm_add_pd(fjy0,ty);
 744             fjz0             = _mm_add_pd(fjz0,tz);
 745
 746             /**************************
 747              * CALCULATE INTERACTIONS *
 748              **************************/
 749
 750             /* COULOMB ELECTROSTATICS */
 751             velec            = _mm_mul_pd(qq11,rinv11);
 752             felec            = _mm_mul_pd(velec,rinvsq11);
 753
 754             /* Update potential sum for this i atom from the interaction with this j atom. */
 755             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 756             velecsum         = _mm_add_pd(velecsum,velec);
 757
 758             fscal            = felec;
 759
 760             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 761
 762             /* Calculate temporary vectorial force */
 763             tx               = _mm_mul_pd(fscal,dx11);
 764             ty               = _mm_mul_pd(fscal,dy11);
 765             tz               = _mm_mul_pd(fscal,dz11);
 766
 767             /* Update vectorial force */
 768             fix1             = _mm_add_pd(fix1,tx);
 769             fiy1             = _mm_add_pd(fiy1,ty);
 770             fiz1             = _mm_add_pd(fiz1,tz);
 771
 772             fjx1             = _mm_add_pd(fjx1,tx);
 773             fjy1             = _mm_add_pd(fjy1,ty);
 774             fjz1             = _mm_add_pd(fjz1,tz);
 775
 776             /**************************
 777              * CALCULATE INTERACTIONS *
 778              **************************/
 779
 780             /* COULOMB ELECTROSTATICS */
 781             velec            = _mm_mul_pd(qq12,rinv12);
 782             felec            = _mm_mul_pd(velec,rinvsq12);
 783
 784             /* Update potential sum for this i atom from the interaction with this j atom. */
 785             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 786             velecsum         = _mm_add_pd(velecsum,velec);
 787
 788             fscal            = felec;
 789
 790             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 791
 792             /* Calculate temporary vectorial force */
 793             tx               = _mm_mul_pd(fscal,dx12);
 794             ty               = _mm_mul_pd(fscal,dy12);
 795             tz               = _mm_mul_pd(fscal,dz12);
 796
 797             /* Update vectorial force */
 798             fix1             = _mm_add_pd(fix1,tx);
 799             fiy1             = _mm_add_pd(fiy1,ty);
 800             fiz1             = _mm_add_pd(fiz1,tz);
 801
 802             fjx2             = _mm_add_pd(fjx2,tx);
 803             fjy2             = _mm_add_pd(fjy2,ty);
 804             fjz2             = _mm_add_pd(fjz2,tz);
 805
 806             /**************************
 807              * CALCULATE INTERACTIONS *
 808              **************************/
 809
 810             /* COULOMB ELECTROSTATICS */
 811             velec            = _mm_mul_pd(qq20,rinv20);
 812             felec            = _mm_mul_pd(velec,rinvsq20);
 813
 814             /* Update potential sum for this i atom from the interaction with this j atom. */
 815             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 816             velecsum         = _mm_add_pd(velecsum,velec);
 817
 818             fscal            = felec;
 819
 820             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 821
 822             /* Calculate temporary vectorial force */
 823             tx               = _mm_mul_pd(fscal,dx20);
 824             ty               = _mm_mul_pd(fscal,dy20);
 825             tz               = _mm_mul_pd(fscal,dz20);
 826
 827             /* Update vectorial force */
 828             fix2             = _mm_add_pd(fix2,tx);
 829             fiy2             = _mm_add_pd(fiy2,ty);
 830             fiz2             = _mm_add_pd(fiz2,tz);
 831
 832             fjx0             = _mm_add_pd(fjx0,tx);
 833             fjy0             = _mm_add_pd(fjy0,ty);
 834             fjz0             = _mm_add_pd(fjz0,tz);
 835
 836             /**************************
 837              * CALCULATE INTERACTIONS *
 838              **************************/
 839
 840             /* COULOMB ELECTROSTATICS */
 841             velec            = _mm_mul_pd(qq21,rinv21);
 842             felec            = _mm_mul_pd(velec,rinvsq21);
 843
 844             /* Update potential sum for this i atom from the interaction with this j atom. */
 845             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 846             velecsum         = _mm_add_pd(velecsum,velec);
 847
 848             fscal            = felec;
 849
 850             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 851
 852             /* Calculate temporary vectorial force */
 853             tx               = _mm_mul_pd(fscal,dx21);
 854             ty               = _mm_mul_pd(fscal,dy21);
 855             tz               = _mm_mul_pd(fscal,dz21);
 856
 857             /* Update vectorial force */
 858             fix2             = _mm_add_pd(fix2,tx);
 859             fiy2             = _mm_add_pd(fiy2,ty);
 860             fiz2             = _mm_add_pd(fiz2,tz);
 861
 862             fjx1             = _mm_add_pd(fjx1,tx);
 863             fjy1             = _mm_add_pd(fjy1,ty);
 864             fjz1             = _mm_add_pd(fjz1,tz);
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             /* COULOMB ELECTROSTATICS */
 871             velec            = _mm_mul_pd(qq22,rinv22);
 872             felec            = _mm_mul_pd(velec,rinvsq22);
 873
 874             /* Update potential sum for this i atom from the interaction with this j atom. */
 875             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 876             velecsum         = _mm_add_pd(velecsum,velec);
 877
 878             fscal            = felec;
 879
 880             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 881
 882             /* Calculate temporary vectorial force */
 883             tx               = _mm_mul_pd(fscal,dx22);
 884             ty               = _mm_mul_pd(fscal,dy22);
 885             tz               = _mm_mul_pd(fscal,dz22);
 886
 887             /* Update vectorial force */
 888             fix2             = _mm_add_pd(fix2,tx);
 889             fiy2             = _mm_add_pd(fiy2,ty);
 890             fiz2             = _mm_add_pd(fiz2,tz);
 891
 892             fjx2             = _mm_add_pd(fjx2,tx);
 893             fjy2             = _mm_add_pd(fjy2,ty);
 894             fjz2             = _mm_add_pd(fjz2,tz);
 895
 896             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 897
 898             /* Inner loop uses 264 flops */
 899         }
 900
 901         /* End of innermost loop */
 902
 903         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 904                                               f+i_coord_offset,fshift+i_shift_offset);
 905
 906         ggid                        = gid[iidx];
 907         /* Update potential energies */
 908         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 909         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 910
 911         /* Increment number of inner iterations */
 912         inneriter                  += j_index_end - j_index_start;
 913
 914         /* Outer loop uses 20 flops */
 915     }
 916
 917     /* Increment number of outer iterations */
 918     outeriter        += nri;
 919
 920     /* Update outer/inner flops */
 921
 922     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*264);
 923 }
 924 /*
 925  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sse2_double
 926  * Electrostatics interaction: Coulomb
 927  * VdW interaction:            LennardJones
 928  * Geometry:                   Water3-Water3
 929  * Calculate force/pot:        Force
 930  */
 931 void
 932 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sse2_double
 933                     (t_nblist                    * gmx_restrict       nlist,
 934                      rvec                        * gmx_restrict          xx,
 935                      rvec                        * gmx_restrict          ff,
 936                      t_forcerec                  * gmx_restrict          fr,
 937                      t_mdatoms                   * gmx_restrict     mdatoms,
 938                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 939                      t_nrnb                      * gmx_restrict        nrnb)
 940 {
 941     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 942      * just 0 for non-waters.
 943      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 944      * jnr indices corresponding to data put in the four positions in the SIMD register.
 945      */
 946     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 947     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 948     int              jnrA,jnrB;
 949     int              j_coord_offsetA,j_coord_offsetB;
 950     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 951     real             rcutoff_scalar;
 952     real             *shiftvec,*fshift,*x,*f;
 953     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 954     int              vdwioffset0;
 955     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 956     int              vdwioffset1;
 957     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 958     int              vdwioffset2;
 959     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 960     int              vdwjidx0A,vdwjidx0B;
 961     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 962     int              vdwjidx1A,vdwjidx1B;
 963     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 964     int              vdwjidx2A,vdwjidx2B;
 965     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 966     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 967     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 968     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 969     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 970     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 971     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 972     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 973     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 974     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 975     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 976     real             *charge;
 977     int              nvdwtype;
 978     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 979     int              *vdwtype;
 980     real             *vdwparam;
 981     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 982     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 983     __m128d          dummy_mask,cutoff_mask;
 984     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 985     __m128d          one     = _mm_set1_pd(1.0);
 986     __m128d          two     = _mm_set1_pd(2.0);
 987     x                = xx[0];
 988     f                = ff[0];
 989
 990     nri              = nlist->nri;
 991     iinr             = nlist->iinr;
 992     jindex           = nlist->jindex;
 993     jjnr             = nlist->jjnr;
 994     shiftidx         = nlist->shift;
 995     gid              = nlist->gid;
 996     shiftvec         = fr->shift_vec[0];
 997     fshift           = fr->fshift[0];
 998     facel            = _mm_set1_pd(fr->epsfac);
 999     charge           = mdatoms->chargeA;
1000     nvdwtype         = fr->ntype;
1001     vdwparam         = fr->nbfp;
1002     vdwtype          = mdatoms->typeA;
1003
1004     /* Setup water-specific parameters */
1005     inr              = nlist->iinr[0];
1006     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1007     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1008     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1009     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1010
1011     jq0              = _mm_set1_pd(charge[inr+0]);
1012     jq1              = _mm_set1_pd(charge[inr+1]);
1013     jq2              = _mm_set1_pd(charge[inr+2]);
1014     vdwjidx0A        = 2*vdwtype[inr+0];
1015     qq00             = _mm_mul_pd(iq0,jq0);
1016     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1017     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1018     qq01             = _mm_mul_pd(iq0,jq1);
1019     qq02             = _mm_mul_pd(iq0,jq2);
1020     qq10             = _mm_mul_pd(iq1,jq0);
1021     qq11             = _mm_mul_pd(iq1,jq1);
1022     qq12             = _mm_mul_pd(iq1,jq2);
1023     qq20             = _mm_mul_pd(iq2,jq0);
1024     qq21             = _mm_mul_pd(iq2,jq1);
1025     qq22             = _mm_mul_pd(iq2,jq2);
1026
1027     /* Avoid stupid compiler warnings */
1028     jnrA = jnrB = 0;
1029     j_coord_offsetA = 0;
1030     j_coord_offsetB = 0;
1031
1032     outeriter        = 0;
1033     inneriter        = 0;
1034
1035     /* Start outer loop over neighborlists */
1036     for(iidx=0; iidx<nri; iidx++)
1037     {
1038         /* Load shift vector for this list */
1039         i_shift_offset   = DIM*shiftidx[iidx];
1040
1041         /* Load limits for loop over neighbors */
1042         j_index_start    = jindex[iidx];
1043         j_index_end      = jindex[iidx+1];
1044
1045         /* Get outer coordinate index */
1046         inr              = iinr[iidx];
1047         i_coord_offset   = DIM*inr;
1048
1049         /* Load i particle coords and add shift vector */
1050         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1051                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1052
1053         fix0             = _mm_setzero_pd();
1054         fiy0             = _mm_setzero_pd();
1055         fiz0             = _mm_setzero_pd();
1056         fix1             = _mm_setzero_pd();
1057         fiy1             = _mm_setzero_pd();
1058         fiz1             = _mm_setzero_pd();
1059         fix2             = _mm_setzero_pd();
1060         fiy2             = _mm_setzero_pd();
1061         fiz2             = _mm_setzero_pd();
1062
1063         /* Start inner kernel loop */
1064         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1065         {
1066
1067             /* Get j neighbor index, and coordinate index */
1068             jnrA             = jjnr[jidx];
1069             jnrB             = jjnr[jidx+1];
1070             j_coord_offsetA  = DIM*jnrA;
1071             j_coord_offsetB  = DIM*jnrB;
1072
1073             /* load j atom coordinates */
1074             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1075                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1076
1077             /* Calculate displacement vector */
1078             dx00             = _mm_sub_pd(ix0,jx0);
1079             dy00             = _mm_sub_pd(iy0,jy0);
1080             dz00             = _mm_sub_pd(iz0,jz0);
1081             dx01             = _mm_sub_pd(ix0,jx1);
1082             dy01             = _mm_sub_pd(iy0,jy1);
1083             dz01             = _mm_sub_pd(iz0,jz1);
1084             dx02             = _mm_sub_pd(ix0,jx2);
1085             dy02             = _mm_sub_pd(iy0,jy2);
1086             dz02             = _mm_sub_pd(iz0,jz2);
1087             dx10             = _mm_sub_pd(ix1,jx0);
1088             dy10             = _mm_sub_pd(iy1,jy0);
1089             dz10             = _mm_sub_pd(iz1,jz0);
1090             dx11             = _mm_sub_pd(ix1,jx1);
1091             dy11             = _mm_sub_pd(iy1,jy1);
1092             dz11             = _mm_sub_pd(iz1,jz1);
1093             dx12             = _mm_sub_pd(ix1,jx2);
1094             dy12             = _mm_sub_pd(iy1,jy2);
1095             dz12             = _mm_sub_pd(iz1,jz2);
1096             dx20             = _mm_sub_pd(ix2,jx0);
1097             dy20             = _mm_sub_pd(iy2,jy0);
1098             dz20             = _mm_sub_pd(iz2,jz0);
1099             dx21             = _mm_sub_pd(ix2,jx1);
1100             dy21             = _mm_sub_pd(iy2,jy1);
1101             dz21             = _mm_sub_pd(iz2,jz1);
1102             dx22             = _mm_sub_pd(ix2,jx2);
1103             dy22             = _mm_sub_pd(iy2,jy2);
1104             dz22             = _mm_sub_pd(iz2,jz2);
1105
1106             /* Calculate squared distance and things based on it */
1107             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1108             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1109             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1110             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1111             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1112             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1113             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1114             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1115             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1116
1117             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1118             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1119             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1120             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1121             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1122             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1123             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1124             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1125             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1126
1127             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1128             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1129             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1130             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1131             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1132             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1133             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1134             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1135             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1136
1137             fjx0             = _mm_setzero_pd();
1138             fjy0             = _mm_setzero_pd();
1139             fjz0             = _mm_setzero_pd();
1140             fjx1             = _mm_setzero_pd();
1141             fjy1             = _mm_setzero_pd();
1142             fjz1             = _mm_setzero_pd();
1143             fjx2             = _mm_setzero_pd();
1144             fjy2             = _mm_setzero_pd();
1145             fjz2             = _mm_setzero_pd();
1146
1147             /**************************
1148              * CALCULATE INTERACTIONS *
1149              **************************/
1150
1151             /* COULOMB ELECTROSTATICS */
1152             velec            = _mm_mul_pd(qq00,rinv00);
1153             felec            = _mm_mul_pd(velec,rinvsq00);
1154
1155             /* LENNARD-JONES DISPERSION/REPULSION */
1156
1157             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1158             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1159
1160             fscal            = _mm_add_pd(felec,fvdw);
1161
1162             /* Calculate temporary vectorial force */
1163             tx               = _mm_mul_pd(fscal,dx00);
1164             ty               = _mm_mul_pd(fscal,dy00);
1165             tz               = _mm_mul_pd(fscal,dz00);
1166
1167             /* Update vectorial force */
1168             fix0             = _mm_add_pd(fix0,tx);
1169             fiy0             = _mm_add_pd(fiy0,ty);
1170             fiz0             = _mm_add_pd(fiz0,tz);
1171
1172             fjx0             = _mm_add_pd(fjx0,tx);
1173             fjy0             = _mm_add_pd(fjy0,ty);
1174             fjz0             = _mm_add_pd(fjz0,tz);
1175
1176             /**************************
1177              * CALCULATE INTERACTIONS *
1178              **************************/
1179
1180             /* COULOMB ELECTROSTATICS */
1181             velec            = _mm_mul_pd(qq01,rinv01);
1182             felec            = _mm_mul_pd(velec,rinvsq01);
1183
1184             fscal            = felec;
1185
1186             /* Calculate temporary vectorial force */
1187             tx               = _mm_mul_pd(fscal,dx01);
1188             ty               = _mm_mul_pd(fscal,dy01);
1189             tz               = _mm_mul_pd(fscal,dz01);
1190
1191             /* Update vectorial force */
1192             fix0             = _mm_add_pd(fix0,tx);
1193             fiy0             = _mm_add_pd(fiy0,ty);
1194             fiz0             = _mm_add_pd(fiz0,tz);
1195
1196             fjx1             = _mm_add_pd(fjx1,tx);
1197             fjy1             = _mm_add_pd(fjy1,ty);
1198             fjz1             = _mm_add_pd(fjz1,tz);
1199
1200             /**************************
1201              * CALCULATE INTERACTIONS *
1202              **************************/
1203
1204             /* COULOMB ELECTROSTATICS */
1205             velec            = _mm_mul_pd(qq02,rinv02);
1206             felec            = _mm_mul_pd(velec,rinvsq02);
1207
1208             fscal            = felec;
1209
1210             /* Calculate temporary vectorial force */
1211             tx               = _mm_mul_pd(fscal,dx02);
1212             ty               = _mm_mul_pd(fscal,dy02);
1213             tz               = _mm_mul_pd(fscal,dz02);
1214
1215             /* Update vectorial force */
1216             fix0             = _mm_add_pd(fix0,tx);
1217             fiy0             = _mm_add_pd(fiy0,ty);
1218             fiz0             = _mm_add_pd(fiz0,tz);
1219
1220             fjx2             = _mm_add_pd(fjx2,tx);
1221             fjy2             = _mm_add_pd(fjy2,ty);
1222             fjz2             = _mm_add_pd(fjz2,tz);
1223
1224             /**************************
1225              * CALCULATE INTERACTIONS *
1226              **************************/
1227
1228             /* COULOMB ELECTROSTATICS */
1229             velec            = _mm_mul_pd(qq10,rinv10);
1230             felec            = _mm_mul_pd(velec,rinvsq10);
1231
1232             fscal            = felec;
1233
1234             /* Calculate temporary vectorial force */
1235             tx               = _mm_mul_pd(fscal,dx10);
1236             ty               = _mm_mul_pd(fscal,dy10);
1237             tz               = _mm_mul_pd(fscal,dz10);
1238
1239             /* Update vectorial force */
1240             fix1             = _mm_add_pd(fix1,tx);
1241             fiy1             = _mm_add_pd(fiy1,ty);
1242             fiz1             = _mm_add_pd(fiz1,tz);
1243
1244             fjx0             = _mm_add_pd(fjx0,tx);
1245             fjy0             = _mm_add_pd(fjy0,ty);
1246             fjz0             = _mm_add_pd(fjz0,tz);
1247
1248             /**************************
1249              * CALCULATE INTERACTIONS *
1250              **************************/
1251
1252             /* COULOMB ELECTROSTATICS */
1253             velec            = _mm_mul_pd(qq11,rinv11);
1254             felec            = _mm_mul_pd(velec,rinvsq11);
1255
1256             fscal            = felec;
1257
1258             /* Calculate temporary vectorial force */
1259             tx               = _mm_mul_pd(fscal,dx11);
1260             ty               = _mm_mul_pd(fscal,dy11);
1261             tz               = _mm_mul_pd(fscal,dz11);
1262
1263             /* Update vectorial force */
1264             fix1             = _mm_add_pd(fix1,tx);
1265             fiy1             = _mm_add_pd(fiy1,ty);
1266             fiz1             = _mm_add_pd(fiz1,tz);
1267
1268             fjx1             = _mm_add_pd(fjx1,tx);
1269             fjy1             = _mm_add_pd(fjy1,ty);
1270             fjz1             = _mm_add_pd(fjz1,tz);
1271
1272             /**************************
1273              * CALCULATE INTERACTIONS *
1274              **************************/
1275
1276             /* COULOMB ELECTROSTATICS */
1277             velec            = _mm_mul_pd(qq12,rinv12);
1278             felec            = _mm_mul_pd(velec,rinvsq12);
1279
1280             fscal            = felec;
1281
1282             /* Calculate temporary vectorial force */
1283             tx               = _mm_mul_pd(fscal,dx12);
1284             ty               = _mm_mul_pd(fscal,dy12);
1285             tz               = _mm_mul_pd(fscal,dz12);
1286
1287             /* Update vectorial force */
1288             fix1             = _mm_add_pd(fix1,tx);
1289             fiy1             = _mm_add_pd(fiy1,ty);
1290             fiz1             = _mm_add_pd(fiz1,tz);
1291
1292             fjx2             = _mm_add_pd(fjx2,tx);
1293             fjy2             = _mm_add_pd(fjy2,ty);
1294             fjz2             = _mm_add_pd(fjz2,tz);
1295
1296             /**************************
1297              * CALCULATE INTERACTIONS *
1298              **************************/
1299
1300             /* COULOMB ELECTROSTATICS */
1301             velec            = _mm_mul_pd(qq20,rinv20);
1302             felec            = _mm_mul_pd(velec,rinvsq20);
1303
1304             fscal            = felec;
1305
1306             /* Calculate temporary vectorial force */
1307             tx               = _mm_mul_pd(fscal,dx20);
1308             ty               = _mm_mul_pd(fscal,dy20);
1309             tz               = _mm_mul_pd(fscal,dz20);
1310
1311             /* Update vectorial force */
1312             fix2             = _mm_add_pd(fix2,tx);
1313             fiy2             = _mm_add_pd(fiy2,ty);
1314             fiz2             = _mm_add_pd(fiz2,tz);
1315
1316             fjx0             = _mm_add_pd(fjx0,tx);
1317             fjy0             = _mm_add_pd(fjy0,ty);
1318             fjz0             = _mm_add_pd(fjz0,tz);
1319
1320             /**************************
1321              * CALCULATE INTERACTIONS *
1322              **************************/
1323
1324             /* COULOMB ELECTROSTATICS */
1325             velec            = _mm_mul_pd(qq21,rinv21);
1326             felec            = _mm_mul_pd(velec,rinvsq21);
1327
1328             fscal            = felec;
1329
1330             /* Calculate temporary vectorial force */
1331             tx               = _mm_mul_pd(fscal,dx21);
1332             ty               = _mm_mul_pd(fscal,dy21);
1333             tz               = _mm_mul_pd(fscal,dz21);
1334
1335             /* Update vectorial force */
1336             fix2             = _mm_add_pd(fix2,tx);
1337             fiy2             = _mm_add_pd(fiy2,ty);
1338             fiz2             = _mm_add_pd(fiz2,tz);
1339
1340             fjx1             = _mm_add_pd(fjx1,tx);
1341             fjy1             = _mm_add_pd(fjy1,ty);
1342             fjz1             = _mm_add_pd(fjz1,tz);
1343
1344             /**************************
1345              * CALCULATE INTERACTIONS *
1346              **************************/
1347
1348             /* COULOMB ELECTROSTATICS */
1349             velec            = _mm_mul_pd(qq22,rinv22);
1350             felec            = _mm_mul_pd(velec,rinvsq22);
1351
1352             fscal            = felec;
1353
1354             /* Calculate temporary vectorial force */
1355             tx               = _mm_mul_pd(fscal,dx22);
1356             ty               = _mm_mul_pd(fscal,dy22);
1357             tz               = _mm_mul_pd(fscal,dz22);
1358
1359             /* Update vectorial force */
1360             fix2             = _mm_add_pd(fix2,tx);
1361             fiy2             = _mm_add_pd(fiy2,ty);
1362             fiz2             = _mm_add_pd(fiz2,tz);
1363
1364             fjx2             = _mm_add_pd(fjx2,tx);
1365             fjy2             = _mm_add_pd(fjy2,ty);
1366             fjz2             = _mm_add_pd(fjz2,tz);
1367
1368             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1369
1370             /* Inner loop uses 250 flops */
1371         }
1372
1373         if(jidx<j_index_end)
1374         {
1375
1376             jnrA             = jjnr[jidx];
1377             j_coord_offsetA  = DIM*jnrA;
1378
1379             /* load j atom coordinates */
1380             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1381                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1382
1383             /* Calculate displacement vector */
1384             dx00             = _mm_sub_pd(ix0,jx0);
1385             dy00             = _mm_sub_pd(iy0,jy0);
1386             dz00             = _mm_sub_pd(iz0,jz0);
1387             dx01             = _mm_sub_pd(ix0,jx1);
1388             dy01             = _mm_sub_pd(iy0,jy1);
1389             dz01             = _mm_sub_pd(iz0,jz1);
1390             dx02             = _mm_sub_pd(ix0,jx2);
1391             dy02             = _mm_sub_pd(iy0,jy2);
1392             dz02             = _mm_sub_pd(iz0,jz2);
1393             dx10             = _mm_sub_pd(ix1,jx0);
1394             dy10             = _mm_sub_pd(iy1,jy0);
1395             dz10             = _mm_sub_pd(iz1,jz0);
1396             dx11             = _mm_sub_pd(ix1,jx1);
1397             dy11             = _mm_sub_pd(iy1,jy1);
1398             dz11             = _mm_sub_pd(iz1,jz1);
1399             dx12             = _mm_sub_pd(ix1,jx2);
1400             dy12             = _mm_sub_pd(iy1,jy2);
1401             dz12             = _mm_sub_pd(iz1,jz2);
1402             dx20             = _mm_sub_pd(ix2,jx0);
1403             dy20             = _mm_sub_pd(iy2,jy0);
1404             dz20             = _mm_sub_pd(iz2,jz0);
1405             dx21             = _mm_sub_pd(ix2,jx1);
1406             dy21             = _mm_sub_pd(iy2,jy1);
1407             dz21             = _mm_sub_pd(iz2,jz1);
1408             dx22             = _mm_sub_pd(ix2,jx2);
1409             dy22             = _mm_sub_pd(iy2,jy2);
1410             dz22             = _mm_sub_pd(iz2,jz2);
1411
1412             /* Calculate squared distance and things based on it */
1413             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1414             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1415             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1416             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1417             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1418             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1419             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1420             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1421             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1422
1423             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1424             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1425             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1426             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1427             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1428             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1429             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1430             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1431             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1432
1433             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1434             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1435             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1436             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1437             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1438             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1439             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1440             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1441             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1442
1443             fjx0             = _mm_setzero_pd();
1444             fjy0             = _mm_setzero_pd();
1445             fjz0             = _mm_setzero_pd();
1446             fjx1             = _mm_setzero_pd();
1447             fjy1             = _mm_setzero_pd();
1448             fjz1             = _mm_setzero_pd();
1449             fjx2             = _mm_setzero_pd();
1450             fjy2             = _mm_setzero_pd();
1451             fjz2             = _mm_setzero_pd();
1452
1453             /**************************
1454              * CALCULATE INTERACTIONS *
1455              **************************/
1456
1457             /* COULOMB ELECTROSTATICS */
1458             velec            = _mm_mul_pd(qq00,rinv00);
1459             felec            = _mm_mul_pd(velec,rinvsq00);
1460
1461             /* LENNARD-JONES DISPERSION/REPULSION */
1462
1463             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1464             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1465
1466             fscal            = _mm_add_pd(felec,fvdw);
1467
1468             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1469
1470             /* Calculate temporary vectorial force */
1471             tx               = _mm_mul_pd(fscal,dx00);
1472             ty               = _mm_mul_pd(fscal,dy00);
1473             tz               = _mm_mul_pd(fscal,dz00);
1474
1475             /* Update vectorial force */
1476             fix0             = _mm_add_pd(fix0,tx);
1477             fiy0             = _mm_add_pd(fiy0,ty);
1478             fiz0             = _mm_add_pd(fiz0,tz);
1479
1480             fjx0             = _mm_add_pd(fjx0,tx);
1481             fjy0             = _mm_add_pd(fjy0,ty);
1482             fjz0             = _mm_add_pd(fjz0,tz);
1483
1484             /**************************
1485              * CALCULATE INTERACTIONS *
1486              **************************/
1487
1488             /* COULOMB ELECTROSTATICS */
1489             velec            = _mm_mul_pd(qq01,rinv01);
1490             felec            = _mm_mul_pd(velec,rinvsq01);
1491
1492             fscal            = felec;
1493
1494             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1495
1496             /* Calculate temporary vectorial force */
1497             tx               = _mm_mul_pd(fscal,dx01);
1498             ty               = _mm_mul_pd(fscal,dy01);
1499             tz               = _mm_mul_pd(fscal,dz01);
1500
1501             /* Update vectorial force */
1502             fix0             = _mm_add_pd(fix0,tx);
1503             fiy0             = _mm_add_pd(fiy0,ty);
1504             fiz0             = _mm_add_pd(fiz0,tz);
1505
1506             fjx1             = _mm_add_pd(fjx1,tx);
1507             fjy1             = _mm_add_pd(fjy1,ty);
1508             fjz1             = _mm_add_pd(fjz1,tz);
1509
1510             /**************************
1511              * CALCULATE INTERACTIONS *
1512              **************************/
1513
1514             /* COULOMB ELECTROSTATICS */
1515             velec            = _mm_mul_pd(qq02,rinv02);
1516             felec            = _mm_mul_pd(velec,rinvsq02);
1517
1518             fscal            = felec;
1519
1520             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1521
1522             /* Calculate temporary vectorial force */
1523             tx               = _mm_mul_pd(fscal,dx02);
1524             ty               = _mm_mul_pd(fscal,dy02);
1525             tz               = _mm_mul_pd(fscal,dz02);
1526
1527             /* Update vectorial force */
1528             fix0             = _mm_add_pd(fix0,tx);
1529             fiy0             = _mm_add_pd(fiy0,ty);
1530             fiz0             = _mm_add_pd(fiz0,tz);
1531
1532             fjx2             = _mm_add_pd(fjx2,tx);
1533             fjy2             = _mm_add_pd(fjy2,ty);
1534             fjz2             = _mm_add_pd(fjz2,tz);
1535
1536             /**************************
1537              * CALCULATE INTERACTIONS *
1538              **************************/
1539
1540             /* COULOMB ELECTROSTATICS */
1541             velec            = _mm_mul_pd(qq10,rinv10);
1542             felec            = _mm_mul_pd(velec,rinvsq10);
1543
1544             fscal            = felec;
1545
1546             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1547
1548             /* Calculate temporary vectorial force */
1549             tx               = _mm_mul_pd(fscal,dx10);
1550             ty               = _mm_mul_pd(fscal,dy10);
1551             tz               = _mm_mul_pd(fscal,dz10);
1552
1553             /* Update vectorial force */
1554             fix1             = _mm_add_pd(fix1,tx);
1555             fiy1             = _mm_add_pd(fiy1,ty);
1556             fiz1             = _mm_add_pd(fiz1,tz);
1557
1558             fjx0             = _mm_add_pd(fjx0,tx);
1559             fjy0             = _mm_add_pd(fjy0,ty);
1560             fjz0             = _mm_add_pd(fjz0,tz);
1561
1562             /**************************
1563              * CALCULATE INTERACTIONS *
1564              **************************/
1565
1566             /* COULOMB ELECTROSTATICS */
1567             velec            = _mm_mul_pd(qq11,rinv11);
1568             felec            = _mm_mul_pd(velec,rinvsq11);
1569
1570             fscal            = felec;
1571
1572             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1573
1574             /* Calculate temporary vectorial force */
1575             tx               = _mm_mul_pd(fscal,dx11);
1576             ty               = _mm_mul_pd(fscal,dy11);
1577             tz               = _mm_mul_pd(fscal,dz11);
1578
1579             /* Update vectorial force */
1580             fix1             = _mm_add_pd(fix1,tx);
1581             fiy1             = _mm_add_pd(fiy1,ty);
1582             fiz1             = _mm_add_pd(fiz1,tz);
1583
1584             fjx1             = _mm_add_pd(fjx1,tx);
1585             fjy1             = _mm_add_pd(fjy1,ty);
1586             fjz1             = _mm_add_pd(fjz1,tz);
1587
1588             /**************************
1589              * CALCULATE INTERACTIONS *
1590              **************************/
1591
1592             /* COULOMB ELECTROSTATICS */
1593             velec            = _mm_mul_pd(qq12,rinv12);
1594             felec            = _mm_mul_pd(velec,rinvsq12);
1595
1596             fscal            = felec;
1597
1598             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1599
1600             /* Calculate temporary vectorial force */
1601             tx               = _mm_mul_pd(fscal,dx12);
1602             ty               = _mm_mul_pd(fscal,dy12);
1603             tz               = _mm_mul_pd(fscal,dz12);
1604
1605             /* Update vectorial force */
1606             fix1             = _mm_add_pd(fix1,tx);
1607             fiy1             = _mm_add_pd(fiy1,ty);
1608             fiz1             = _mm_add_pd(fiz1,tz);
1609
1610             fjx2             = _mm_add_pd(fjx2,tx);
1611             fjy2             = _mm_add_pd(fjy2,ty);
1612             fjz2             = _mm_add_pd(fjz2,tz);
1613
1614             /**************************
1615              * CALCULATE INTERACTIONS *
1616              **************************/
1617
1618             /* COULOMB ELECTROSTATICS */
1619             velec            = _mm_mul_pd(qq20,rinv20);
1620             felec            = _mm_mul_pd(velec,rinvsq20);
1621
1622             fscal            = felec;
1623
1624             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1625
1626             /* Calculate temporary vectorial force */
1627             tx               = _mm_mul_pd(fscal,dx20);
1628             ty               = _mm_mul_pd(fscal,dy20);
1629             tz               = _mm_mul_pd(fscal,dz20);
1630
1631             /* Update vectorial force */
1632             fix2             = _mm_add_pd(fix2,tx);
1633             fiy2             = _mm_add_pd(fiy2,ty);
1634             fiz2             = _mm_add_pd(fiz2,tz);
1635
1636             fjx0             = _mm_add_pd(fjx0,tx);
1637             fjy0             = _mm_add_pd(fjy0,ty);
1638             fjz0             = _mm_add_pd(fjz0,tz);
1639
1640             /**************************
1641              * CALCULATE INTERACTIONS *
1642              **************************/
1643
1644             /* COULOMB ELECTROSTATICS */
1645             velec            = _mm_mul_pd(qq21,rinv21);
1646             felec            = _mm_mul_pd(velec,rinvsq21);
1647
1648             fscal            = felec;
1649
1650             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1651
1652             /* Calculate temporary vectorial force */
1653             tx               = _mm_mul_pd(fscal,dx21);
1654             ty               = _mm_mul_pd(fscal,dy21);
1655             tz               = _mm_mul_pd(fscal,dz21);
1656
1657             /* Update vectorial force */
1658             fix2             = _mm_add_pd(fix2,tx);
1659             fiy2             = _mm_add_pd(fiy2,ty);
1660             fiz2             = _mm_add_pd(fiz2,tz);
1661
1662             fjx1             = _mm_add_pd(fjx1,tx);
1663             fjy1             = _mm_add_pd(fjy1,ty);
1664             fjz1             = _mm_add_pd(fjz1,tz);
1665
1666             /**************************
1667              * CALCULATE INTERACTIONS *
1668              **************************/
1669
1670             /* COULOMB ELECTROSTATICS */
1671             velec            = _mm_mul_pd(qq22,rinv22);
1672             felec            = _mm_mul_pd(velec,rinvsq22);
1673
1674             fscal            = felec;
1675
1676             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1677
1678             /* Calculate temporary vectorial force */
1679             tx               = _mm_mul_pd(fscal,dx22);
1680             ty               = _mm_mul_pd(fscal,dy22);
1681             tz               = _mm_mul_pd(fscal,dz22);
1682
1683             /* Update vectorial force */
1684             fix2             = _mm_add_pd(fix2,tx);
1685             fiy2             = _mm_add_pd(fiy2,ty);
1686             fiz2             = _mm_add_pd(fiz2,tz);
1687
1688             fjx2             = _mm_add_pd(fjx2,tx);
1689             fjy2             = _mm_add_pd(fjy2,ty);
1690             fjz2             = _mm_add_pd(fjz2,tz);
1691
1692             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1693
1694             /* Inner loop uses 250 flops */
1695         }
1696
1697         /* End of innermost loop */
1698
1699         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1700                                               f+i_coord_offset,fshift+i_shift_offset);
1701
1702         /* Increment number of inner iterations */
1703         inneriter                  += j_index_end - j_index_start;
1704
1705         /* Outer loop uses 18 flops */
1706     }
1707
1708     /* Increment number of outer iterations */
1709     outeriter        += nri;
1710
1711     /* Update outer/inner flops */
1712
1713     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);
1714 }