src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_avx_128_fma_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  48 #include "kernelutil_x86_avx_128_fma_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_avx_128_fma_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_avx_128_fma_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwjidx0A,vdwjidx0B;
  87     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  89     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  90     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  91     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  98     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  99     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 100     real             rswitch_scalar,d_scalar;
 101     __m128d          dummy_mask,cutoff_mask;
 102     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 103     __m128d          one     = _mm_set1_pd(1.0);
 104     __m128d          two     = _mm_set1_pd(2.0);
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = _mm_set1_pd(fr->epsfac);
 117     charge           = mdatoms->chargeA;
 118     krf              = _mm_set1_pd(fr->ic->k_rf);
 119     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 120     crf              = _mm_set1_pd(fr->ic->c_rf);
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 128     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 129     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 130     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 131
 132     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 133     rcutoff_scalar   = fr->rcoulomb;
 134     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 135     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 136
 137     rswitch_scalar   = fr->rvdw_switch;
 138     rswitch          = _mm_set1_pd(rswitch_scalar);
 139     /* Setup switch parameters */
 140     d_scalar         = rcutoff_scalar-rswitch_scalar;
 141     d                = _mm_set1_pd(d_scalar);
 142     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 143     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 144     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 145     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 146     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 147     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 148
 149     /* Avoid stupid compiler warnings */
 150     jnrA = jnrB = 0;
 151     j_coord_offsetA = 0;
 152     j_coord_offsetB = 0;
 153
 154     outeriter        = 0;
 155     inneriter        = 0;
 156
 157     /* Start outer loop over neighborlists */
 158     for(iidx=0; iidx<nri; iidx++)
 159     {
 160         /* Load shift vector for this list */
 161         i_shift_offset   = DIM*shiftidx[iidx];
 162
 163         /* Load limits for loop over neighbors */
 164         j_index_start    = jindex[iidx];
 165         j_index_end      = jindex[iidx+1];
 166
 167         /* Get outer coordinate index */
 168         inr              = iinr[iidx];
 169         i_coord_offset   = DIM*inr;
 170
 171         /* Load i particle coords and add shift vector */
 172         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 173                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 174
 175         fix0             = _mm_setzero_pd();
 176         fiy0             = _mm_setzero_pd();
 177         fiz0             = _mm_setzero_pd();
 178         fix1             = _mm_setzero_pd();
 179         fiy1             = _mm_setzero_pd();
 180         fiz1             = _mm_setzero_pd();
 181         fix2             = _mm_setzero_pd();
 182         fiy2             = _mm_setzero_pd();
 183         fiz2             = _mm_setzero_pd();
 184
 185         /* Reset potential sums */
 186         velecsum         = _mm_setzero_pd();
 187         vvdwsum          = _mm_setzero_pd();
 188
 189         /* Start inner kernel loop */
 190         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 191         {
 192
 193             /* Get j neighbor index, and coordinate index */
 194             jnrA             = jjnr[jidx];
 195             jnrB             = jjnr[jidx+1];
 196             j_coord_offsetA  = DIM*jnrA;
 197             j_coord_offsetB  = DIM*jnrB;
 198
 199             /* load j atom coordinates */
 200             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 201                                               &jx0,&jy0,&jz0);
 202
 203             /* Calculate displacement vector */
 204             dx00             = _mm_sub_pd(ix0,jx0);
 205             dy00             = _mm_sub_pd(iy0,jy0);
 206             dz00             = _mm_sub_pd(iz0,jz0);
 207             dx10             = _mm_sub_pd(ix1,jx0);
 208             dy10             = _mm_sub_pd(iy1,jy0);
 209             dz10             = _mm_sub_pd(iz1,jz0);
 210             dx20             = _mm_sub_pd(ix2,jx0);
 211             dy20             = _mm_sub_pd(iy2,jy0);
 212             dz20             = _mm_sub_pd(iz2,jz0);
 213
 214             /* Calculate squared distance and things based on it */
 215             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 216             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 217             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 218
 219             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 220             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 221             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 222
 223             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 224             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 225             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 226
 227             /* Load parameters for j particles */
 228             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 229             vdwjidx0A        = 2*vdwtype[jnrA+0];
 230             vdwjidx0B        = 2*vdwtype[jnrB+0];
 231
 232             fjx0             = _mm_setzero_pd();
 233             fjy0             = _mm_setzero_pd();
 234             fjz0             = _mm_setzero_pd();
 235
 236             /**************************
 237              * CALCULATE INTERACTIONS *
 238              **************************/
 239
 240             if (gmx_mm_any_lt(rsq00,rcutoff2))
 241             {
 242
 243             r00              = _mm_mul_pd(rsq00,rinv00);
 244
 245             /* Compute parameters for interactions between i and j atoms */
 246             qq00             = _mm_mul_pd(iq0,jq0);
 247             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 248                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 249
 250             /* REACTION-FIELD ELECTROSTATICS */
 251             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 252             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 253
 254             /* LENNARD-JONES DISPERSION/REPULSION */
 255
 256             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 257             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 258             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 259             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 260             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 261
 262             d                = _mm_sub_pd(r00,rswitch);
 263             d                = _mm_max_pd(d,_mm_setzero_pd());
 264             d2               = _mm_mul_pd(d,d);
 265             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
 266
 267             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
 268
 269             /* Evaluate switch function */
 270             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 271             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 272             vvdw             = _mm_mul_pd(vvdw,sw);
 273             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 274
 275             /* Update potential sum for this i atom from the interaction with this j atom. */
 276             velec            = _mm_and_pd(velec,cutoff_mask);
 277             velecsum         = _mm_add_pd(velecsum,velec);
 278             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 279             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 280
 281             fscal            = _mm_add_pd(felec,fvdw);
 282
 283             fscal            = _mm_and_pd(fscal,cutoff_mask);
 284
 285             /* Update vectorial force */
 286             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 287             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 288             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 289
 290             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 291             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 292             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 293
 294             }
 295
 296             /**************************
 297              * CALCULATE INTERACTIONS *
 298              **************************/
 299
 300             if (gmx_mm_any_lt(rsq10,rcutoff2))
 301             {
 302
 303             /* Compute parameters for interactions between i and j atoms */
 304             qq10             = _mm_mul_pd(iq1,jq0);
 305
 306             /* REACTION-FIELD ELECTROSTATICS */
 307             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 308             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 309
 310             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 311
 312             /* Update potential sum for this i atom from the interaction with this j atom. */
 313             velec            = _mm_and_pd(velec,cutoff_mask);
 314             velecsum         = _mm_add_pd(velecsum,velec);
 315
 316             fscal            = felec;
 317
 318             fscal            = _mm_and_pd(fscal,cutoff_mask);
 319
 320             /* Update vectorial force */
 321             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 322             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 323             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 324
 325             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 326             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 327             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 328
 329             }
 330
 331             /**************************
 332              * CALCULATE INTERACTIONS *
 333              **************************/
 334
 335             if (gmx_mm_any_lt(rsq20,rcutoff2))
 336             {
 337
 338             /* Compute parameters for interactions between i and j atoms */
 339             qq20             = _mm_mul_pd(iq2,jq0);
 340
 341             /* REACTION-FIELD ELECTROSTATICS */
 342             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 343             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 344
 345             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 346
 347             /* Update potential sum for this i atom from the interaction with this j atom. */
 348             velec            = _mm_and_pd(velec,cutoff_mask);
 349             velecsum         = _mm_add_pd(velecsum,velec);
 350
 351             fscal            = felec;
 352
 353             fscal            = _mm_and_pd(fscal,cutoff_mask);
 354
 355             /* Update vectorial force */
 356             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 357             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 358             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 359
 360             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 361             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 362             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 363
 364             }
 365
 366             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 367
 368             /* Inner loop uses 154 flops */
 369         }
 370
 371         if(jidx<j_index_end)
 372         {
 373
 374             jnrA             = jjnr[jidx];
 375             j_coord_offsetA  = DIM*jnrA;
 376
 377             /* load j atom coordinates */
 378             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 379                                               &jx0,&jy0,&jz0);
 380
 381             /* Calculate displacement vector */
 382             dx00             = _mm_sub_pd(ix0,jx0);
 383             dy00             = _mm_sub_pd(iy0,jy0);
 384             dz00             = _mm_sub_pd(iz0,jz0);
 385             dx10             = _mm_sub_pd(ix1,jx0);
 386             dy10             = _mm_sub_pd(iy1,jy0);
 387             dz10             = _mm_sub_pd(iz1,jz0);
 388             dx20             = _mm_sub_pd(ix2,jx0);
 389             dy20             = _mm_sub_pd(iy2,jy0);
 390             dz20             = _mm_sub_pd(iz2,jz0);
 391
 392             /* Calculate squared distance and things based on it */
 393             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 394             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 395             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 396
 397             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 398             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 399             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 400
 401             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 402             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 403             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 404
 405             /* Load parameters for j particles */
 406             jq0              = _mm_load_sd(charge+jnrA+0);
 407             vdwjidx0A        = 2*vdwtype[jnrA+0];
 408
 409             fjx0             = _mm_setzero_pd();
 410             fjy0             = _mm_setzero_pd();
 411             fjz0             = _mm_setzero_pd();
 412
 413             /**************************
 414              * CALCULATE INTERACTIONS *
 415              **************************/
 416
 417             if (gmx_mm_any_lt(rsq00,rcutoff2))
 418             {
 419
 420             r00              = _mm_mul_pd(rsq00,rinv00);
 421
 422             /* Compute parameters for interactions between i and j atoms */
 423             qq00             = _mm_mul_pd(iq0,jq0);
 424             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 425
 426             /* REACTION-FIELD ELECTROSTATICS */
 427             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 428             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 429
 430             /* LENNARD-JONES DISPERSION/REPULSION */
 431
 432             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 433             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 434             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 435             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 436             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 437
 438             d                = _mm_sub_pd(r00,rswitch);
 439             d                = _mm_max_pd(d,_mm_setzero_pd());
 440             d2               = _mm_mul_pd(d,d);
 441             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
 442
 443             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
 444
 445             /* Evaluate switch function */
 446             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 447             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 448             vvdw             = _mm_mul_pd(vvdw,sw);
 449             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 450
 451             /* Update potential sum for this i atom from the interaction with this j atom. */
 452             velec            = _mm_and_pd(velec,cutoff_mask);
 453             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 454             velecsum         = _mm_add_pd(velecsum,velec);
 455             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 456             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 457             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 458
 459             fscal            = _mm_add_pd(felec,fvdw);
 460
 461             fscal            = _mm_and_pd(fscal,cutoff_mask);
 462
 463             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 464
 465             /* Update vectorial force */
 466             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 467             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 468             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 469
 470             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 471             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 472             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 473
 474             }
 475
 476             /**************************
 477              * CALCULATE INTERACTIONS *
 478              **************************/
 479
 480             if (gmx_mm_any_lt(rsq10,rcutoff2))
 481             {
 482
 483             /* Compute parameters for interactions between i and j atoms */
 484             qq10             = _mm_mul_pd(iq1,jq0);
 485
 486             /* REACTION-FIELD ELECTROSTATICS */
 487             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 488             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 489
 490             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 491
 492             /* Update potential sum for this i atom from the interaction with this j atom. */
 493             velec            = _mm_and_pd(velec,cutoff_mask);
 494             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 495             velecsum         = _mm_add_pd(velecsum,velec);
 496
 497             fscal            = felec;
 498
 499             fscal            = _mm_and_pd(fscal,cutoff_mask);
 500
 501             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 502
 503             /* Update vectorial force */
 504             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 505             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 506             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 507
 508             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 509             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 510             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 511
 512             }
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             if (gmx_mm_any_lt(rsq20,rcutoff2))
 519             {
 520
 521             /* Compute parameters for interactions between i and j atoms */
 522             qq20             = _mm_mul_pd(iq2,jq0);
 523
 524             /* REACTION-FIELD ELECTROSTATICS */
 525             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 526             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 527
 528             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 529
 530             /* Update potential sum for this i atom from the interaction with this j atom. */
 531             velec            = _mm_and_pd(velec,cutoff_mask);
 532             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 533             velecsum         = _mm_add_pd(velecsum,velec);
 534
 535             fscal            = felec;
 536
 537             fscal            = _mm_and_pd(fscal,cutoff_mask);
 538
 539             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 540
 541             /* Update vectorial force */
 542             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 543             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 544             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 545
 546             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 547             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 548             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 549
 550             }
 551
 552             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 553
 554             /* Inner loop uses 154 flops */
 555         }
 556
 557         /* End of innermost loop */
 558
 559         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 560                                               f+i_coord_offset,fshift+i_shift_offset);
 561
 562         ggid                        = gid[iidx];
 563         /* Update potential energies */
 564         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 565         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 566
 567         /* Increment number of inner iterations */
 568         inneriter                  += j_index_end - j_index_start;
 569
 570         /* Outer loop uses 20 flops */
 571     }
 572
 573     /* Increment number of outer iterations */
 574     outeriter        += nri;
 575
 576     /* Update outer/inner flops */
 577
 578     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*154);
 579 }
 580 /*
 581  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_avx_128_fma_double
 582  * Electrostatics interaction: ReactionField
 583  * VdW interaction:            LennardJones
 584  * Geometry:                   Water3-Particle
 585  * Calculate force/pot:        Force
 586  */
 587 void
 588 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_avx_128_fma_double
 589                     (t_nblist                    * gmx_restrict       nlist,
 590                      rvec                        * gmx_restrict          xx,
 591                      rvec                        * gmx_restrict          ff,
 592                      t_forcerec                  * gmx_restrict          fr,
 593                      t_mdatoms                   * gmx_restrict     mdatoms,
 594                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 595                      t_nrnb                      * gmx_restrict        nrnb)
 596 {
 597     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 598      * just 0 for non-waters.
 599      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 600      * jnr indices corresponding to data put in the four positions in the SIMD register.
 601      */
 602     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 603     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 604     int              jnrA,jnrB;
 605     int              j_coord_offsetA,j_coord_offsetB;
 606     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 607     real             rcutoff_scalar;
 608     real             *shiftvec,*fshift,*x,*f;
 609     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 610     int              vdwioffset0;
 611     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 612     int              vdwioffset1;
 613     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 614     int              vdwioffset2;
 615     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 616     int              vdwjidx0A,vdwjidx0B;
 617     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 618     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 619     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 620     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 621     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 622     real             *charge;
 623     int              nvdwtype;
 624     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 625     int              *vdwtype;
 626     real             *vdwparam;
 627     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 628     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 629     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 630     real             rswitch_scalar,d_scalar;
 631     __m128d          dummy_mask,cutoff_mask;
 632     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 633     __m128d          one     = _mm_set1_pd(1.0);
 634     __m128d          two     = _mm_set1_pd(2.0);
 635     x                = xx[0];
 636     f                = ff[0];
 637
 638     nri              = nlist->nri;
 639     iinr             = nlist->iinr;
 640     jindex           = nlist->jindex;
 641     jjnr             = nlist->jjnr;
 642     shiftidx         = nlist->shift;
 643     gid              = nlist->gid;
 644     shiftvec         = fr->shift_vec[0];
 645     fshift           = fr->fshift[0];
 646     facel            = _mm_set1_pd(fr->epsfac);
 647     charge           = mdatoms->chargeA;
 648     krf              = _mm_set1_pd(fr->ic->k_rf);
 649     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 650     crf              = _mm_set1_pd(fr->ic->c_rf);
 651     nvdwtype         = fr->ntype;
 652     vdwparam         = fr->nbfp;
 653     vdwtype          = mdatoms->typeA;
 654
 655     /* Setup water-specific parameters */
 656     inr              = nlist->iinr[0];
 657     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 658     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 659     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 660     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 661
 662     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 663     rcutoff_scalar   = fr->rcoulomb;
 664     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 665     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 666
 667     rswitch_scalar   = fr->rvdw_switch;
 668     rswitch          = _mm_set1_pd(rswitch_scalar);
 669     /* Setup switch parameters */
 670     d_scalar         = rcutoff_scalar-rswitch_scalar;
 671     d                = _mm_set1_pd(d_scalar);
 672     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 673     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 674     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 675     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 676     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 677     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 678
 679     /* Avoid stupid compiler warnings */
 680     jnrA = jnrB = 0;
 681     j_coord_offsetA = 0;
 682     j_coord_offsetB = 0;
 683
 684     outeriter        = 0;
 685     inneriter        = 0;
 686
 687     /* Start outer loop over neighborlists */
 688     for(iidx=0; iidx<nri; iidx++)
 689     {
 690         /* Load shift vector for this list */
 691         i_shift_offset   = DIM*shiftidx[iidx];
 692
 693         /* Load limits for loop over neighbors */
 694         j_index_start    = jindex[iidx];
 695         j_index_end      = jindex[iidx+1];
 696
 697         /* Get outer coordinate index */
 698         inr              = iinr[iidx];
 699         i_coord_offset   = DIM*inr;
 700
 701         /* Load i particle coords and add shift vector */
 702         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 703                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 704
 705         fix0             = _mm_setzero_pd();
 706         fiy0             = _mm_setzero_pd();
 707         fiz0             = _mm_setzero_pd();
 708         fix1             = _mm_setzero_pd();
 709         fiy1             = _mm_setzero_pd();
 710         fiz1             = _mm_setzero_pd();
 711         fix2             = _mm_setzero_pd();
 712         fiy2             = _mm_setzero_pd();
 713         fiz2             = _mm_setzero_pd();
 714
 715         /* Start inner kernel loop */
 716         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 717         {
 718
 719             /* Get j neighbor index, and coordinate index */
 720             jnrA             = jjnr[jidx];
 721             jnrB             = jjnr[jidx+1];
 722             j_coord_offsetA  = DIM*jnrA;
 723             j_coord_offsetB  = DIM*jnrB;
 724
 725             /* load j atom coordinates */
 726             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 727                                               &jx0,&jy0,&jz0);
 728
 729             /* Calculate displacement vector */
 730             dx00             = _mm_sub_pd(ix0,jx0);
 731             dy00             = _mm_sub_pd(iy0,jy0);
 732             dz00             = _mm_sub_pd(iz0,jz0);
 733             dx10             = _mm_sub_pd(ix1,jx0);
 734             dy10             = _mm_sub_pd(iy1,jy0);
 735             dz10             = _mm_sub_pd(iz1,jz0);
 736             dx20             = _mm_sub_pd(ix2,jx0);
 737             dy20             = _mm_sub_pd(iy2,jy0);
 738             dz20             = _mm_sub_pd(iz2,jz0);
 739
 740             /* Calculate squared distance and things based on it */
 741             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 742             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 743             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 744
 745             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 746             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 747             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 748
 749             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 750             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 751             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 752
 753             /* Load parameters for j particles */
 754             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 755             vdwjidx0A        = 2*vdwtype[jnrA+0];
 756             vdwjidx0B        = 2*vdwtype[jnrB+0];
 757
 758             fjx0             = _mm_setzero_pd();
 759             fjy0             = _mm_setzero_pd();
 760             fjz0             = _mm_setzero_pd();
 761
 762             /**************************
 763              * CALCULATE INTERACTIONS *
 764              **************************/
 765
 766             if (gmx_mm_any_lt(rsq00,rcutoff2))
 767             {
 768
 769             r00              = _mm_mul_pd(rsq00,rinv00);
 770
 771             /* Compute parameters for interactions between i and j atoms */
 772             qq00             = _mm_mul_pd(iq0,jq0);
 773             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 774                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 775
 776             /* REACTION-FIELD ELECTROSTATICS */
 777             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 778
 779             /* LENNARD-JONES DISPERSION/REPULSION */
 780
 781             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 782             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 783             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 784             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 785             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 786
 787             d                = _mm_sub_pd(r00,rswitch);
 788             d                = _mm_max_pd(d,_mm_setzero_pd());
 789             d2               = _mm_mul_pd(d,d);
 790             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
 791
 792             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
 793
 794             /* Evaluate switch function */
 795             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 796             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 797             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 798
 799             fscal            = _mm_add_pd(felec,fvdw);
 800
 801             fscal            = _mm_and_pd(fscal,cutoff_mask);
 802
 803             /* Update vectorial force */
 804             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 805             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 806             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 807
 808             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 809             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 810             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 811
 812             }
 813
 814             /**************************
 815              * CALCULATE INTERACTIONS *
 816              **************************/
 817
 818             if (gmx_mm_any_lt(rsq10,rcutoff2))
 819             {
 820
 821             /* Compute parameters for interactions between i and j atoms */
 822             qq10             = _mm_mul_pd(iq1,jq0);
 823
 824             /* REACTION-FIELD ELECTROSTATICS */
 825             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 826
 827             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 828
 829             fscal            = felec;
 830
 831             fscal            = _mm_and_pd(fscal,cutoff_mask);
 832
 833             /* Update vectorial force */
 834             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 835             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 836             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 837
 838             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 839             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 840             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 841
 842             }
 843
 844             /**************************
 845              * CALCULATE INTERACTIONS *
 846              **************************/
 847
 848             if (gmx_mm_any_lt(rsq20,rcutoff2))
 849             {
 850
 851             /* Compute parameters for interactions between i and j atoms */
 852             qq20             = _mm_mul_pd(iq2,jq0);
 853
 854             /* REACTION-FIELD ELECTROSTATICS */
 855             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 856
 857             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 858
 859             fscal            = felec;
 860
 861             fscal            = _mm_and_pd(fscal,cutoff_mask);
 862
 863             /* Update vectorial force */
 864             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 865             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 866             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 867
 868             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 869             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 870             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 871
 872             }
 873
 874             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 875
 876             /* Inner loop uses 133 flops */
 877         }
 878
 879         if(jidx<j_index_end)
 880         {
 881
 882             jnrA             = jjnr[jidx];
 883             j_coord_offsetA  = DIM*jnrA;
 884
 885             /* load j atom coordinates */
 886             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 887                                               &jx0,&jy0,&jz0);
 888
 889             /* Calculate displacement vector */
 890             dx00             = _mm_sub_pd(ix0,jx0);
 891             dy00             = _mm_sub_pd(iy0,jy0);
 892             dz00             = _mm_sub_pd(iz0,jz0);
 893             dx10             = _mm_sub_pd(ix1,jx0);
 894             dy10             = _mm_sub_pd(iy1,jy0);
 895             dz10             = _mm_sub_pd(iz1,jz0);
 896             dx20             = _mm_sub_pd(ix2,jx0);
 897             dy20             = _mm_sub_pd(iy2,jy0);
 898             dz20             = _mm_sub_pd(iz2,jz0);
 899
 900             /* Calculate squared distance and things based on it */
 901             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 902             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 903             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 904
 905             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 906             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 907             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 908
 909             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 910             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 911             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 912
 913             /* Load parameters for j particles */
 914             jq0              = _mm_load_sd(charge+jnrA+0);
 915             vdwjidx0A        = 2*vdwtype[jnrA+0];
 916
 917             fjx0             = _mm_setzero_pd();
 918             fjy0             = _mm_setzero_pd();
 919             fjz0             = _mm_setzero_pd();
 920
 921             /**************************
 922              * CALCULATE INTERACTIONS *
 923              **************************/
 924
 925             if (gmx_mm_any_lt(rsq00,rcutoff2))
 926             {
 927
 928             r00              = _mm_mul_pd(rsq00,rinv00);
 929
 930             /* Compute parameters for interactions between i and j atoms */
 931             qq00             = _mm_mul_pd(iq0,jq0);
 932             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 933
 934             /* REACTION-FIELD ELECTROSTATICS */
 935             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 936
 937             /* LENNARD-JONES DISPERSION/REPULSION */
 938
 939             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 940             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 941             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 942             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 943             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 944
 945             d                = _mm_sub_pd(r00,rswitch);
 946             d                = _mm_max_pd(d,_mm_setzero_pd());
 947             d2               = _mm_mul_pd(d,d);
 948             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
 949
 950             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
 951
 952             /* Evaluate switch function */
 953             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 954             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 955             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 956
 957             fscal            = _mm_add_pd(felec,fvdw);
 958
 959             fscal            = _mm_and_pd(fscal,cutoff_mask);
 960
 961             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 962
 963             /* Update vectorial force */
 964             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 965             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 966             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 967
 968             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 969             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 970             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 971
 972             }
 973
 974             /**************************
 975              * CALCULATE INTERACTIONS *
 976              **************************/
 977
 978             if (gmx_mm_any_lt(rsq10,rcutoff2))
 979             {
 980
 981             /* Compute parameters for interactions between i and j atoms */
 982             qq10             = _mm_mul_pd(iq1,jq0);
 983
 984             /* REACTION-FIELD ELECTROSTATICS */
 985             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 986
 987             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 988
 989             fscal            = felec;
 990
 991             fscal            = _mm_and_pd(fscal,cutoff_mask);
 992
 993             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 994
 995             /* Update vectorial force */
 996             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 997             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 998             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 999
1000             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1001             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1002             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1003
1004             }
1005
1006             /**************************
1007              * CALCULATE INTERACTIONS *
1008              **************************/
1009
1010             if (gmx_mm_any_lt(rsq20,rcutoff2))
1011             {
1012
1013             /* Compute parameters for interactions between i and j atoms */
1014             qq20             = _mm_mul_pd(iq2,jq0);
1015
1016             /* REACTION-FIELD ELECTROSTATICS */
1017             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1018
1019             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1020
1021             fscal            = felec;
1022
1023             fscal            = _mm_and_pd(fscal,cutoff_mask);
1024
1025             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1026
1027             /* Update vectorial force */
1028             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1029             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1030             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1031
1032             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1033             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1034             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1035
1036             }
1037
1038             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1039
1040             /* Inner loop uses 133 flops */
1041         }
1042
1043         /* End of innermost loop */
1044
1045         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1046                                               f+i_coord_offset,fshift+i_shift_offset);
1047
1048         /* Increment number of inner iterations */
1049         inneriter                  += j_index_end - j_index_start;
1050
1051         /* Outer loop uses 18 flops */
1052     }
1053
1054     /* Increment number of outer iterations */
1055     outeriter        += nri;
1056
1057     /* Update outer/inner flops */
1058
1059     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*133);
1060 }