src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_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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  34  */
  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_ElecRFCut_VdwLJSw_GeomW3P1_VF_sse2_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_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     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  92     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  93     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 100     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 101     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 102     real             rswitch_scalar,d_scalar;
 103     __m128d          dummy_mask,cutoff_mask;
 104     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 105     __m128d          one     = _mm_set1_pd(1.0);
 106     __m128d          two     = _mm_set1_pd(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = _mm_set1_pd(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120     krf              = _mm_set1_pd(fr->ic->k_rf);
 121     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 122     crf              = _mm_set1_pd(fr->ic->c_rf);
 123     nvdwtype         = fr->ntype;
 124     vdwparam         = fr->nbfp;
 125     vdwtype          = mdatoms->typeA;
 126
 127     /* Setup water-specific parameters */
 128     inr              = nlist->iinr[0];
 129     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 130     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 131     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 132     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 133
 134     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 135     rcutoff_scalar   = fr->rcoulomb;
 136     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 137     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 138
 139     rswitch_scalar   = fr->rvdw_switch;
 140     rswitch          = _mm_set1_pd(rswitch_scalar);
 141     /* Setup switch parameters */
 142     d_scalar         = rcutoff_scalar-rswitch_scalar;
 143     d                = _mm_set1_pd(d_scalar);
 144     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 145     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 146     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 147     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 148     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 149     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 150
 151     /* Avoid stupid compiler warnings */
 152     jnrA = jnrB = 0;
 153     j_coord_offsetA = 0;
 154     j_coord_offsetB = 0;
 155
 156     outeriter        = 0;
 157     inneriter        = 0;
 158
 159     /* Start outer loop over neighborlists */
 160     for(iidx=0; iidx<nri; iidx++)
 161     {
 162         /* Load shift vector for this list */
 163         i_shift_offset   = DIM*shiftidx[iidx];
 164
 165         /* Load limits for loop over neighbors */
 166         j_index_start    = jindex[iidx];
 167         j_index_end      = jindex[iidx+1];
 168
 169         /* Get outer coordinate index */
 170         inr              = iinr[iidx];
 171         i_coord_offset   = DIM*inr;
 172
 173         /* Load i particle coords and add shift vector */
 174         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 175                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 176
 177         fix0             = _mm_setzero_pd();
 178         fiy0             = _mm_setzero_pd();
 179         fiz0             = _mm_setzero_pd();
 180         fix1             = _mm_setzero_pd();
 181         fiy1             = _mm_setzero_pd();
 182         fiz1             = _mm_setzero_pd();
 183         fix2             = _mm_setzero_pd();
 184         fiy2             = _mm_setzero_pd();
 185         fiz2             = _mm_setzero_pd();
 186
 187         /* Reset potential sums */
 188         velecsum         = _mm_setzero_pd();
 189         vvdwsum          = _mm_setzero_pd();
 190
 191         /* Start inner kernel loop */
 192         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 193         {
 194
 195             /* Get j neighbor index, and coordinate index */
 196             jnrA             = jjnr[jidx];
 197             jnrB             = jjnr[jidx+1];
 198             j_coord_offsetA  = DIM*jnrA;
 199             j_coord_offsetB  = DIM*jnrB;
 200
 201             /* load j atom coordinates */
 202             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 203                                               &jx0,&jy0,&jz0);
 204
 205             /* Calculate displacement vector */
 206             dx00             = _mm_sub_pd(ix0,jx0);
 207             dy00             = _mm_sub_pd(iy0,jy0);
 208             dz00             = _mm_sub_pd(iz0,jz0);
 209             dx10             = _mm_sub_pd(ix1,jx0);
 210             dy10             = _mm_sub_pd(iy1,jy0);
 211             dz10             = _mm_sub_pd(iz1,jz0);
 212             dx20             = _mm_sub_pd(ix2,jx0);
 213             dy20             = _mm_sub_pd(iy2,jy0);
 214             dz20             = _mm_sub_pd(iz2,jz0);
 215
 216             /* Calculate squared distance and things based on it */
 217             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 218             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 219             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 220
 221             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 222             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 223             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 224
 225             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 226             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 227             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 228
 229             /* Load parameters for j particles */
 230             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 231             vdwjidx0A        = 2*vdwtype[jnrA+0];
 232             vdwjidx0B        = 2*vdwtype[jnrB+0];
 233
 234             fjx0             = _mm_setzero_pd();
 235             fjy0             = _mm_setzero_pd();
 236             fjz0             = _mm_setzero_pd();
 237
 238             /**************************
 239              * CALCULATE INTERACTIONS *
 240              **************************/
 241
 242             if (gmx_mm_any_lt(rsq00,rcutoff2))
 243             {
 244
 245             r00              = _mm_mul_pd(rsq00,rinv00);
 246
 247             /* Compute parameters for interactions between i and j atoms */
 248             qq00             = _mm_mul_pd(iq0,jq0);
 249             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 250                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 251
 252             /* REACTION-FIELD ELECTROSTATICS */
 253             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 254             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 255
 256             /* LENNARD-JONES DISPERSION/REPULSION */
 257
 258             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 259             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 260             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 261             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 262             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 263
 264             d                = _mm_sub_pd(r00,rswitch);
 265             d                = _mm_max_pd(d,_mm_setzero_pd());
 266             d2               = _mm_mul_pd(d,d);
 267             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 268
 269             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 270
 271             /* Evaluate switch function */
 272             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 273             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 274             vvdw             = _mm_mul_pd(vvdw,sw);
 275             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 276
 277             /* Update potential sum for this i atom from the interaction with this j atom. */
 278             velec            = _mm_and_pd(velec,cutoff_mask);
 279             velecsum         = _mm_add_pd(velecsum,velec);
 280             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 281             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 282
 283             fscal            = _mm_add_pd(felec,fvdw);
 284
 285             fscal            = _mm_and_pd(fscal,cutoff_mask);
 286
 287             /* Calculate temporary vectorial force */
 288             tx               = _mm_mul_pd(fscal,dx00);
 289             ty               = _mm_mul_pd(fscal,dy00);
 290             tz               = _mm_mul_pd(fscal,dz00);
 291
 292             /* Update vectorial force */
 293             fix0             = _mm_add_pd(fix0,tx);
 294             fiy0             = _mm_add_pd(fiy0,ty);
 295             fiz0             = _mm_add_pd(fiz0,tz);
 296
 297             fjx0             = _mm_add_pd(fjx0,tx);
 298             fjy0             = _mm_add_pd(fjy0,ty);
 299             fjz0             = _mm_add_pd(fjz0,tz);
 300
 301             }
 302
 303             /**************************
 304              * CALCULATE INTERACTIONS *
 305              **************************/
 306
 307             if (gmx_mm_any_lt(rsq10,rcutoff2))
 308             {
 309
 310             /* Compute parameters for interactions between i and j atoms */
 311             qq10             = _mm_mul_pd(iq1,jq0);
 312
 313             /* REACTION-FIELD ELECTROSTATICS */
 314             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 315             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 316
 317             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 318
 319             /* Update potential sum for this i atom from the interaction with this j atom. */
 320             velec            = _mm_and_pd(velec,cutoff_mask);
 321             velecsum         = _mm_add_pd(velecsum,velec);
 322
 323             fscal            = felec;
 324
 325             fscal            = _mm_and_pd(fscal,cutoff_mask);
 326
 327             /* Calculate temporary vectorial force */
 328             tx               = _mm_mul_pd(fscal,dx10);
 329             ty               = _mm_mul_pd(fscal,dy10);
 330             tz               = _mm_mul_pd(fscal,dz10);
 331
 332             /* Update vectorial force */
 333             fix1             = _mm_add_pd(fix1,tx);
 334             fiy1             = _mm_add_pd(fiy1,ty);
 335             fiz1             = _mm_add_pd(fiz1,tz);
 336
 337             fjx0             = _mm_add_pd(fjx0,tx);
 338             fjy0             = _mm_add_pd(fjy0,ty);
 339             fjz0             = _mm_add_pd(fjz0,tz);
 340
 341             }
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             if (gmx_mm_any_lt(rsq20,rcutoff2))
 348             {
 349
 350             /* Compute parameters for interactions between i and j atoms */
 351             qq20             = _mm_mul_pd(iq2,jq0);
 352
 353             /* REACTION-FIELD ELECTROSTATICS */
 354             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 355             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 356
 357             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 358
 359             /* Update potential sum for this i atom from the interaction with this j atom. */
 360             velec            = _mm_and_pd(velec,cutoff_mask);
 361             velecsum         = _mm_add_pd(velecsum,velec);
 362
 363             fscal            = felec;
 364
 365             fscal            = _mm_and_pd(fscal,cutoff_mask);
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = _mm_mul_pd(fscal,dx20);
 369             ty               = _mm_mul_pd(fscal,dy20);
 370             tz               = _mm_mul_pd(fscal,dz20);
 371
 372             /* Update vectorial force */
 373             fix2             = _mm_add_pd(fix2,tx);
 374             fiy2             = _mm_add_pd(fiy2,ty);
 375             fiz2             = _mm_add_pd(fiz2,tz);
 376
 377             fjx0             = _mm_add_pd(fjx0,tx);
 378             fjy0             = _mm_add_pd(fjy0,ty);
 379             fjz0             = _mm_add_pd(fjz0,tz);
 380
 381             }
 382
 383             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 384
 385             /* Inner loop uses 145 flops */
 386         }
 387
 388         if(jidx<j_index_end)
 389         {
 390
 391             jnrA             = jjnr[jidx];
 392             j_coord_offsetA  = DIM*jnrA;
 393
 394             /* load j atom coordinates */
 395             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 396                                               &jx0,&jy0,&jz0);
 397
 398             /* Calculate displacement vector */
 399             dx00             = _mm_sub_pd(ix0,jx0);
 400             dy00             = _mm_sub_pd(iy0,jy0);
 401             dz00             = _mm_sub_pd(iz0,jz0);
 402             dx10             = _mm_sub_pd(ix1,jx0);
 403             dy10             = _mm_sub_pd(iy1,jy0);
 404             dz10             = _mm_sub_pd(iz1,jz0);
 405             dx20             = _mm_sub_pd(ix2,jx0);
 406             dy20             = _mm_sub_pd(iy2,jy0);
 407             dz20             = _mm_sub_pd(iz2,jz0);
 408
 409             /* Calculate squared distance and things based on it */
 410             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 411             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 412             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 413
 414             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 415             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 416             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 417
 418             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 419             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 420             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 421
 422             /* Load parameters for j particles */
 423             jq0              = _mm_load_sd(charge+jnrA+0);
 424             vdwjidx0A        = 2*vdwtype[jnrA+0];
 425
 426             fjx0             = _mm_setzero_pd();
 427             fjy0             = _mm_setzero_pd();
 428             fjz0             = _mm_setzero_pd();
 429
 430             /**************************
 431              * CALCULATE INTERACTIONS *
 432              **************************/
 433
 434             if (gmx_mm_any_lt(rsq00,rcutoff2))
 435             {
 436
 437             r00              = _mm_mul_pd(rsq00,rinv00);
 438
 439             /* Compute parameters for interactions between i and j atoms */
 440             qq00             = _mm_mul_pd(iq0,jq0);
 441             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 442
 443             /* REACTION-FIELD ELECTROSTATICS */
 444             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 445             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 446
 447             /* LENNARD-JONES DISPERSION/REPULSION */
 448
 449             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 450             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 451             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 452             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 453             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 454
 455             d                = _mm_sub_pd(r00,rswitch);
 456             d                = _mm_max_pd(d,_mm_setzero_pd());
 457             d2               = _mm_mul_pd(d,d);
 458             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 459
 460             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 461
 462             /* Evaluate switch function */
 463             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 464             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 465             vvdw             = _mm_mul_pd(vvdw,sw);
 466             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 467
 468             /* Update potential sum for this i atom from the interaction with this j atom. */
 469             velec            = _mm_and_pd(velec,cutoff_mask);
 470             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 471             velecsum         = _mm_add_pd(velecsum,velec);
 472             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 473             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 474             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 475
 476             fscal            = _mm_add_pd(felec,fvdw);
 477
 478             fscal            = _mm_and_pd(fscal,cutoff_mask);
 479
 480             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 481
 482             /* Calculate temporary vectorial force */
 483             tx               = _mm_mul_pd(fscal,dx00);
 484             ty               = _mm_mul_pd(fscal,dy00);
 485             tz               = _mm_mul_pd(fscal,dz00);
 486
 487             /* Update vectorial force */
 488             fix0             = _mm_add_pd(fix0,tx);
 489             fiy0             = _mm_add_pd(fiy0,ty);
 490             fiz0             = _mm_add_pd(fiz0,tz);
 491
 492             fjx0             = _mm_add_pd(fjx0,tx);
 493             fjy0             = _mm_add_pd(fjy0,ty);
 494             fjz0             = _mm_add_pd(fjz0,tz);
 495
 496             }
 497
 498             /**************************
 499              * CALCULATE INTERACTIONS *
 500              **************************/
 501
 502             if (gmx_mm_any_lt(rsq10,rcutoff2))
 503             {
 504
 505             /* Compute parameters for interactions between i and j atoms */
 506             qq10             = _mm_mul_pd(iq1,jq0);
 507
 508             /* REACTION-FIELD ELECTROSTATICS */
 509             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 510             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 511
 512             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 513
 514             /* Update potential sum for this i atom from the interaction with this j atom. */
 515             velec            = _mm_and_pd(velec,cutoff_mask);
 516             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 517             velecsum         = _mm_add_pd(velecsum,velec);
 518
 519             fscal            = felec;
 520
 521             fscal            = _mm_and_pd(fscal,cutoff_mask);
 522
 523             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 524
 525             /* Calculate temporary vectorial force */
 526             tx               = _mm_mul_pd(fscal,dx10);
 527             ty               = _mm_mul_pd(fscal,dy10);
 528             tz               = _mm_mul_pd(fscal,dz10);
 529
 530             /* Update vectorial force */
 531             fix1             = _mm_add_pd(fix1,tx);
 532             fiy1             = _mm_add_pd(fiy1,ty);
 533             fiz1             = _mm_add_pd(fiz1,tz);
 534
 535             fjx0             = _mm_add_pd(fjx0,tx);
 536             fjy0             = _mm_add_pd(fjy0,ty);
 537             fjz0             = _mm_add_pd(fjz0,tz);
 538
 539             }
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             if (gmx_mm_any_lt(rsq20,rcutoff2))
 546             {
 547
 548             /* Compute parameters for interactions between i and j atoms */
 549             qq20             = _mm_mul_pd(iq2,jq0);
 550
 551             /* REACTION-FIELD ELECTROSTATICS */
 552             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 553             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 554
 555             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 556
 557             /* Update potential sum for this i atom from the interaction with this j atom. */
 558             velec            = _mm_and_pd(velec,cutoff_mask);
 559             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 560             velecsum         = _mm_add_pd(velecsum,velec);
 561
 562             fscal            = felec;
 563
 564             fscal            = _mm_and_pd(fscal,cutoff_mask);
 565
 566             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 567
 568             /* Calculate temporary vectorial force */
 569             tx               = _mm_mul_pd(fscal,dx20);
 570             ty               = _mm_mul_pd(fscal,dy20);
 571             tz               = _mm_mul_pd(fscal,dz20);
 572
 573             /* Update vectorial force */
 574             fix2             = _mm_add_pd(fix2,tx);
 575             fiy2             = _mm_add_pd(fiy2,ty);
 576             fiz2             = _mm_add_pd(fiz2,tz);
 577
 578             fjx0             = _mm_add_pd(fjx0,tx);
 579             fjy0             = _mm_add_pd(fjy0,ty);
 580             fjz0             = _mm_add_pd(fjz0,tz);
 581
 582             }
 583
 584             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 585
 586             /* Inner loop uses 145 flops */
 587         }
 588
 589         /* End of innermost loop */
 590
 591         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 592                                               f+i_coord_offset,fshift+i_shift_offset);
 593
 594         ggid                        = gid[iidx];
 595         /* Update potential energies */
 596         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 597         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 598
 599         /* Increment number of inner iterations */
 600         inneriter                  += j_index_end - j_index_start;
 601
 602         /* Outer loop uses 20 flops */
 603     }
 604
 605     /* Increment number of outer iterations */
 606     outeriter        += nri;
 607
 608     /* Update outer/inner flops */
 609
 610     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145);
 611 }
 612 /*
 613  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse2_double
 614  * Electrostatics interaction: ReactionField
 615  * VdW interaction:            LennardJones
 616  * Geometry:                   Water3-Particle
 617  * Calculate force/pot:        Force
 618  */
 619 void
 620 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse2_double
 621                     (t_nblist                    * gmx_restrict       nlist,
 622                      rvec                        * gmx_restrict          xx,
 623                      rvec                        * gmx_restrict          ff,
 624                      t_forcerec                  * gmx_restrict          fr,
 625                      t_mdatoms                   * gmx_restrict     mdatoms,
 626                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 627                      t_nrnb                      * gmx_restrict        nrnb)
 628 {
 629     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 630      * just 0 for non-waters.
 631      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 632      * jnr indices corresponding to data put in the four positions in the SIMD register.
 633      */
 634     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 635     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 636     int              jnrA,jnrB;
 637     int              j_coord_offsetA,j_coord_offsetB;
 638     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 639     real             rcutoff_scalar;
 640     real             *shiftvec,*fshift,*x,*f;
 641     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 642     int              vdwioffset0;
 643     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 644     int              vdwioffset1;
 645     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 646     int              vdwioffset2;
 647     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 648     int              vdwjidx0A,vdwjidx0B;
 649     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 650     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 651     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 652     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 653     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 654     real             *charge;
 655     int              nvdwtype;
 656     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 657     int              *vdwtype;
 658     real             *vdwparam;
 659     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 660     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 661     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 662     real             rswitch_scalar,d_scalar;
 663     __m128d          dummy_mask,cutoff_mask;
 664     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 665     __m128d          one     = _mm_set1_pd(1.0);
 666     __m128d          two     = _mm_set1_pd(2.0);
 667     x                = xx[0];
 668     f                = ff[0];
 669
 670     nri              = nlist->nri;
 671     iinr             = nlist->iinr;
 672     jindex           = nlist->jindex;
 673     jjnr             = nlist->jjnr;
 674     shiftidx         = nlist->shift;
 675     gid              = nlist->gid;
 676     shiftvec         = fr->shift_vec[0];
 677     fshift           = fr->fshift[0];
 678     facel            = _mm_set1_pd(fr->epsfac);
 679     charge           = mdatoms->chargeA;
 680     krf              = _mm_set1_pd(fr->ic->k_rf);
 681     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 682     crf              = _mm_set1_pd(fr->ic->c_rf);
 683     nvdwtype         = fr->ntype;
 684     vdwparam         = fr->nbfp;
 685     vdwtype          = mdatoms->typeA;
 686
 687     /* Setup water-specific parameters */
 688     inr              = nlist->iinr[0];
 689     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 690     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 691     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 692     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 693
 694     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 695     rcutoff_scalar   = fr->rcoulomb;
 696     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 697     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 698
 699     rswitch_scalar   = fr->rvdw_switch;
 700     rswitch          = _mm_set1_pd(rswitch_scalar);
 701     /* Setup switch parameters */
 702     d_scalar         = rcutoff_scalar-rswitch_scalar;
 703     d                = _mm_set1_pd(d_scalar);
 704     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 705     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 706     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 707     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 708     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 709     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 710
 711     /* Avoid stupid compiler warnings */
 712     jnrA = jnrB = 0;
 713     j_coord_offsetA = 0;
 714     j_coord_offsetB = 0;
 715
 716     outeriter        = 0;
 717     inneriter        = 0;
 718
 719     /* Start outer loop over neighborlists */
 720     for(iidx=0; iidx<nri; iidx++)
 721     {
 722         /* Load shift vector for this list */
 723         i_shift_offset   = DIM*shiftidx[iidx];
 724
 725         /* Load limits for loop over neighbors */
 726         j_index_start    = jindex[iidx];
 727         j_index_end      = jindex[iidx+1];
 728
 729         /* Get outer coordinate index */
 730         inr              = iinr[iidx];
 731         i_coord_offset   = DIM*inr;
 732
 733         /* Load i particle coords and add shift vector */
 734         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 735                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 736
 737         fix0             = _mm_setzero_pd();
 738         fiy0             = _mm_setzero_pd();
 739         fiz0             = _mm_setzero_pd();
 740         fix1             = _mm_setzero_pd();
 741         fiy1             = _mm_setzero_pd();
 742         fiz1             = _mm_setzero_pd();
 743         fix2             = _mm_setzero_pd();
 744         fiy2             = _mm_setzero_pd();
 745         fiz2             = _mm_setzero_pd();
 746
 747         /* Start inner kernel loop */
 748         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 749         {
 750
 751             /* Get j neighbor index, and coordinate index */
 752             jnrA             = jjnr[jidx];
 753             jnrB             = jjnr[jidx+1];
 754             j_coord_offsetA  = DIM*jnrA;
 755             j_coord_offsetB  = DIM*jnrB;
 756
 757             /* load j atom coordinates */
 758             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 759                                               &jx0,&jy0,&jz0);
 760
 761             /* Calculate displacement vector */
 762             dx00             = _mm_sub_pd(ix0,jx0);
 763             dy00             = _mm_sub_pd(iy0,jy0);
 764             dz00             = _mm_sub_pd(iz0,jz0);
 765             dx10             = _mm_sub_pd(ix1,jx0);
 766             dy10             = _mm_sub_pd(iy1,jy0);
 767             dz10             = _mm_sub_pd(iz1,jz0);
 768             dx20             = _mm_sub_pd(ix2,jx0);
 769             dy20             = _mm_sub_pd(iy2,jy0);
 770             dz20             = _mm_sub_pd(iz2,jz0);
 771
 772             /* Calculate squared distance and things based on it */
 773             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 774             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 775             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 776
 777             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 778             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 779             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 780
 781             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 782             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 783             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 784
 785             /* Load parameters for j particles */
 786             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 787             vdwjidx0A        = 2*vdwtype[jnrA+0];
 788             vdwjidx0B        = 2*vdwtype[jnrB+0];
 789
 790             fjx0             = _mm_setzero_pd();
 791             fjy0             = _mm_setzero_pd();
 792             fjz0             = _mm_setzero_pd();
 793
 794             /**************************
 795              * CALCULATE INTERACTIONS *
 796              **************************/
 797
 798             if (gmx_mm_any_lt(rsq00,rcutoff2))
 799             {
 800
 801             r00              = _mm_mul_pd(rsq00,rinv00);
 802
 803             /* Compute parameters for interactions between i and j atoms */
 804             qq00             = _mm_mul_pd(iq0,jq0);
 805             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 806                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 807
 808             /* REACTION-FIELD ELECTROSTATICS */
 809             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 810
 811             /* LENNARD-JONES DISPERSION/REPULSION */
 812
 813             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 814             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 815             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 816             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 817             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 818
 819             d                = _mm_sub_pd(r00,rswitch);
 820             d                = _mm_max_pd(d,_mm_setzero_pd());
 821             d2               = _mm_mul_pd(d,d);
 822             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 823
 824             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 825
 826             /* Evaluate switch function */
 827             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 828             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 829             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 830
 831             fscal            = _mm_add_pd(felec,fvdw);
 832
 833             fscal            = _mm_and_pd(fscal,cutoff_mask);
 834
 835             /* Calculate temporary vectorial force */
 836             tx               = _mm_mul_pd(fscal,dx00);
 837             ty               = _mm_mul_pd(fscal,dy00);
 838             tz               = _mm_mul_pd(fscal,dz00);
 839
 840             /* Update vectorial force */
 841             fix0             = _mm_add_pd(fix0,tx);
 842             fiy0             = _mm_add_pd(fiy0,ty);
 843             fiz0             = _mm_add_pd(fiz0,tz);
 844
 845             fjx0             = _mm_add_pd(fjx0,tx);
 846             fjy0             = _mm_add_pd(fjy0,ty);
 847             fjz0             = _mm_add_pd(fjz0,tz);
 848
 849             }
 850
 851             /**************************
 852              * CALCULATE INTERACTIONS *
 853              **************************/
 854
 855             if (gmx_mm_any_lt(rsq10,rcutoff2))
 856             {
 857
 858             /* Compute parameters for interactions between i and j atoms */
 859             qq10             = _mm_mul_pd(iq1,jq0);
 860
 861             /* REACTION-FIELD ELECTROSTATICS */
 862             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 863
 864             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 865
 866             fscal            = felec;
 867
 868             fscal            = _mm_and_pd(fscal,cutoff_mask);
 869
 870             /* Calculate temporary vectorial force */
 871             tx               = _mm_mul_pd(fscal,dx10);
 872             ty               = _mm_mul_pd(fscal,dy10);
 873             tz               = _mm_mul_pd(fscal,dz10);
 874
 875             /* Update vectorial force */
 876             fix1             = _mm_add_pd(fix1,tx);
 877             fiy1             = _mm_add_pd(fiy1,ty);
 878             fiz1             = _mm_add_pd(fiz1,tz);
 879
 880             fjx0             = _mm_add_pd(fjx0,tx);
 881             fjy0             = _mm_add_pd(fjy0,ty);
 882             fjz0             = _mm_add_pd(fjz0,tz);
 883
 884             }
 885
 886             /**************************
 887              * CALCULATE INTERACTIONS *
 888              **************************/
 889
 890             if (gmx_mm_any_lt(rsq20,rcutoff2))
 891             {
 892
 893             /* Compute parameters for interactions between i and j atoms */
 894             qq20             = _mm_mul_pd(iq2,jq0);
 895
 896             /* REACTION-FIELD ELECTROSTATICS */
 897             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 898
 899             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 900
 901             fscal            = felec;
 902
 903             fscal            = _mm_and_pd(fscal,cutoff_mask);
 904
 905             /* Calculate temporary vectorial force */
 906             tx               = _mm_mul_pd(fscal,dx20);
 907             ty               = _mm_mul_pd(fscal,dy20);
 908             tz               = _mm_mul_pd(fscal,dz20);
 909
 910             /* Update vectorial force */
 911             fix2             = _mm_add_pd(fix2,tx);
 912             fiy2             = _mm_add_pd(fiy2,ty);
 913             fiz2             = _mm_add_pd(fiz2,tz);
 914
 915             fjx0             = _mm_add_pd(fjx0,tx);
 916             fjy0             = _mm_add_pd(fjy0,ty);
 917             fjz0             = _mm_add_pd(fjz0,tz);
 918
 919             }
 920
 921             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 922
 923             /* Inner loop uses 124 flops */
 924         }
 925
 926         if(jidx<j_index_end)
 927         {
 928
 929             jnrA             = jjnr[jidx];
 930             j_coord_offsetA  = DIM*jnrA;
 931
 932             /* load j atom coordinates */
 933             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 934                                               &jx0,&jy0,&jz0);
 935
 936             /* Calculate displacement vector */
 937             dx00             = _mm_sub_pd(ix0,jx0);
 938             dy00             = _mm_sub_pd(iy0,jy0);
 939             dz00             = _mm_sub_pd(iz0,jz0);
 940             dx10             = _mm_sub_pd(ix1,jx0);
 941             dy10             = _mm_sub_pd(iy1,jy0);
 942             dz10             = _mm_sub_pd(iz1,jz0);
 943             dx20             = _mm_sub_pd(ix2,jx0);
 944             dy20             = _mm_sub_pd(iy2,jy0);
 945             dz20             = _mm_sub_pd(iz2,jz0);
 946
 947             /* Calculate squared distance and things based on it */
 948             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 949             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 950             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 951
 952             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 953             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 954             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 955
 956             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 957             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 958             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 959
 960             /* Load parameters for j particles */
 961             jq0              = _mm_load_sd(charge+jnrA+0);
 962             vdwjidx0A        = 2*vdwtype[jnrA+0];
 963
 964             fjx0             = _mm_setzero_pd();
 965             fjy0             = _mm_setzero_pd();
 966             fjz0             = _mm_setzero_pd();
 967
 968             /**************************
 969              * CALCULATE INTERACTIONS *
 970              **************************/
 971
 972             if (gmx_mm_any_lt(rsq00,rcutoff2))
 973             {
 974
 975             r00              = _mm_mul_pd(rsq00,rinv00);
 976
 977             /* Compute parameters for interactions between i and j atoms */
 978             qq00             = _mm_mul_pd(iq0,jq0);
 979             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 980
 981             /* REACTION-FIELD ELECTROSTATICS */
 982             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 983
 984             /* LENNARD-JONES DISPERSION/REPULSION */
 985
 986             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 987             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 988             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 989             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 990             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 991
 992             d                = _mm_sub_pd(r00,rswitch);
 993             d                = _mm_max_pd(d,_mm_setzero_pd());
 994             d2               = _mm_mul_pd(d,d);
 995             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 996
 997             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 998
 999             /* Evaluate switch function */
1000             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1001             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1002             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1003
1004             fscal            = _mm_add_pd(felec,fvdw);
1005
1006             fscal            = _mm_and_pd(fscal,cutoff_mask);
1007
1008             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1009
1010             /* Calculate temporary vectorial force */
1011             tx               = _mm_mul_pd(fscal,dx00);
1012             ty               = _mm_mul_pd(fscal,dy00);
1013             tz               = _mm_mul_pd(fscal,dz00);
1014
1015             /* Update vectorial force */
1016             fix0             = _mm_add_pd(fix0,tx);
1017             fiy0             = _mm_add_pd(fiy0,ty);
1018             fiz0             = _mm_add_pd(fiz0,tz);
1019
1020             fjx0             = _mm_add_pd(fjx0,tx);
1021             fjy0             = _mm_add_pd(fjy0,ty);
1022             fjz0             = _mm_add_pd(fjz0,tz);
1023
1024             }
1025
1026             /**************************
1027              * CALCULATE INTERACTIONS *
1028              **************************/
1029
1030             if (gmx_mm_any_lt(rsq10,rcutoff2))
1031             {
1032
1033             /* Compute parameters for interactions between i and j atoms */
1034             qq10             = _mm_mul_pd(iq1,jq0);
1035
1036             /* REACTION-FIELD ELECTROSTATICS */
1037             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1038
1039             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1040
1041             fscal            = felec;
1042
1043             fscal            = _mm_and_pd(fscal,cutoff_mask);
1044
1045             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1046
1047             /* Calculate temporary vectorial force */
1048             tx               = _mm_mul_pd(fscal,dx10);
1049             ty               = _mm_mul_pd(fscal,dy10);
1050             tz               = _mm_mul_pd(fscal,dz10);
1051
1052             /* Update vectorial force */
1053             fix1             = _mm_add_pd(fix1,tx);
1054             fiy1             = _mm_add_pd(fiy1,ty);
1055             fiz1             = _mm_add_pd(fiz1,tz);
1056
1057             fjx0             = _mm_add_pd(fjx0,tx);
1058             fjy0             = _mm_add_pd(fjy0,ty);
1059             fjz0             = _mm_add_pd(fjz0,tz);
1060
1061             }
1062
1063             /**************************
1064              * CALCULATE INTERACTIONS *
1065              **************************/
1066
1067             if (gmx_mm_any_lt(rsq20,rcutoff2))
1068             {
1069
1070             /* Compute parameters for interactions between i and j atoms */
1071             qq20             = _mm_mul_pd(iq2,jq0);
1072
1073             /* REACTION-FIELD ELECTROSTATICS */
1074             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1075
1076             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1077
1078             fscal            = felec;
1079
1080             fscal            = _mm_and_pd(fscal,cutoff_mask);
1081
1082             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1083
1084             /* Calculate temporary vectorial force */
1085             tx               = _mm_mul_pd(fscal,dx20);
1086             ty               = _mm_mul_pd(fscal,dy20);
1087             tz               = _mm_mul_pd(fscal,dz20);
1088
1089             /* Update vectorial force */
1090             fix2             = _mm_add_pd(fix2,tx);
1091             fiy2             = _mm_add_pd(fiy2,ty);
1092             fiz2             = _mm_add_pd(fiz2,tz);
1093
1094             fjx0             = _mm_add_pd(fjx0,tx);
1095             fjy0             = _mm_add_pd(fjy0,ty);
1096             fjz0             = _mm_add_pd(fjz0,tz);
1097
1098             }
1099
1100             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1101
1102             /* Inner loop uses 124 flops */
1103         }
1104
1105         /* End of innermost loop */
1106
1107         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1108                                               f+i_coord_offset,fshift+i_shift_offset);
1109
1110         /* Increment number of inner iterations */
1111         inneriter                  += j_index_end - j_index_start;
1112
1113         /* Outer loop uses 18 flops */
1114     }
1115
1116     /* Increment number of outer iterations */
1117     outeriter        += nri;
1118
1119     /* Update outer/inner flops */
1120
1121     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*124);
1122 }