src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_avx_128_fma_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_double.h"
  34 #include "kernelutil_x86_avx_128_fma_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_avx_128_fma_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_avx_128_fma_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B;
  75     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  78     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  79     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  80     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     int              nvdwtype;
  83     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  87     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  88     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  89     real             rswitch_scalar,d_scalar;
  90     __m128d          dummy_mask,cutoff_mask;
  91     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  92     __m128d          one     = _mm_set1_pd(1.0);
  93     __m128d          two     = _mm_set1_pd(2.0);
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = _mm_set1_pd(fr->epsfac);
 106     charge           = mdatoms->chargeA;
 107     krf              = _mm_set1_pd(fr->ic->k_rf);
 108     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 109     crf              = _mm_set1_pd(fr->ic->c_rf);
 110     nvdwtype         = fr->ntype;
 111     vdwparam         = fr->nbfp;
 112     vdwtype          = mdatoms->typeA;
 113
 114     /* Setup water-specific parameters */
 115     inr              = nlist->iinr[0];
 116     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 117     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 118     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 119     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 120
 121     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 122     rcutoff_scalar   = fr->rcoulomb;
 123     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 124     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 125
 126     rswitch_scalar   = fr->rvdw_switch;
 127     rswitch          = _mm_set1_pd(rswitch_scalar);
 128     /* Setup switch parameters */
 129     d_scalar         = rcutoff_scalar-rswitch_scalar;
 130     d                = _mm_set1_pd(d_scalar);
 131     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 132     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 133     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 134     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 135     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 136     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 137
 138     /* Avoid stupid compiler warnings */
 139     jnrA = jnrB = 0;
 140     j_coord_offsetA = 0;
 141     j_coord_offsetB = 0;
 142
 143     outeriter        = 0;
 144     inneriter        = 0;
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151
 152         /* Load limits for loop over neighbors */
 153         j_index_start    = jindex[iidx];
 154         j_index_end      = jindex[iidx+1];
 155
 156         /* Get outer coordinate index */
 157         inr              = iinr[iidx];
 158         i_coord_offset   = DIM*inr;
 159
 160         /* Load i particle coords and add shift vector */
 161         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 162                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 163
 164         fix0             = _mm_setzero_pd();
 165         fiy0             = _mm_setzero_pd();
 166         fiz0             = _mm_setzero_pd();
 167         fix1             = _mm_setzero_pd();
 168         fiy1             = _mm_setzero_pd();
 169         fiz1             = _mm_setzero_pd();
 170         fix2             = _mm_setzero_pd();
 171         fiy2             = _mm_setzero_pd();
 172         fiz2             = _mm_setzero_pd();
 173         fix3             = _mm_setzero_pd();
 174         fiy3             = _mm_setzero_pd();
 175         fiz3             = _mm_setzero_pd();
 176
 177         /* Reset potential sums */
 178         velecsum         = _mm_setzero_pd();
 179         vvdwsum          = _mm_setzero_pd();
 180
 181         /* Start inner kernel loop */
 182         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 183         {
 184
 185             /* Get j neighbor index, and coordinate index */
 186             jnrA             = jjnr[jidx];
 187             jnrB             = jjnr[jidx+1];
 188             j_coord_offsetA  = DIM*jnrA;
 189             j_coord_offsetB  = DIM*jnrB;
 190
 191             /* load j atom coordinates */
 192             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 193                                               &jx0,&jy0,&jz0);
 194
 195             /* Calculate displacement vector */
 196             dx00             = _mm_sub_pd(ix0,jx0);
 197             dy00             = _mm_sub_pd(iy0,jy0);
 198             dz00             = _mm_sub_pd(iz0,jz0);
 199             dx10             = _mm_sub_pd(ix1,jx0);
 200             dy10             = _mm_sub_pd(iy1,jy0);
 201             dz10             = _mm_sub_pd(iz1,jz0);
 202             dx20             = _mm_sub_pd(ix2,jx0);
 203             dy20             = _mm_sub_pd(iy2,jy0);
 204             dz20             = _mm_sub_pd(iz2,jz0);
 205             dx30             = _mm_sub_pd(ix3,jx0);
 206             dy30             = _mm_sub_pd(iy3,jy0);
 207             dz30             = _mm_sub_pd(iz3,jz0);
 208
 209             /* Calculate squared distance and things based on it */
 210             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 211             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 212             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 213             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 214
 215             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 216             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 217             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 218             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 219
 220             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 221             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 222             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 223             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 224
 225             /* Load parameters for j particles */
 226             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 227             vdwjidx0A        = 2*vdwtype[jnrA+0];
 228             vdwjidx0B        = 2*vdwtype[jnrB+0];
 229
 230             fjx0             = _mm_setzero_pd();
 231             fjy0             = _mm_setzero_pd();
 232             fjz0             = _mm_setzero_pd();
 233
 234             /**************************
 235              * CALCULATE INTERACTIONS *
 236              **************************/
 237
 238             if (gmx_mm_any_lt(rsq00,rcutoff2))
 239             {
 240
 241             r00              = _mm_mul_pd(rsq00,rinv00);
 242
 243             /* Compute parameters for interactions between i and j atoms */
 244             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 245                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 246
 247             /* LENNARD-JONES DISPERSION/REPULSION */
 248
 249             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 250             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 251             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 252             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 253             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 254
 255             d                = _mm_sub_pd(r00,rswitch);
 256             d                = _mm_max_pd(d,_mm_setzero_pd());
 257             d2               = _mm_mul_pd(d,d);
 258             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
 259
 260             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
 261
 262             /* Evaluate switch function */
 263             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 264             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 265             vvdw             = _mm_mul_pd(vvdw,sw);
 266             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 267
 268             /* Update potential sum for this i atom from the interaction with this j atom. */
 269             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 270             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 271
 272             fscal            = fvdw;
 273
 274             fscal            = _mm_and_pd(fscal,cutoff_mask);
 275
 276             /* Update vectorial force */
 277             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 278             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 279             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 280
 281             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 282             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 283             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 284
 285             }
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             if (gmx_mm_any_lt(rsq10,rcutoff2))
 292             {
 293
 294             /* Compute parameters for interactions between i and j atoms */
 295             qq10             = _mm_mul_pd(iq1,jq0);
 296
 297             /* REACTION-FIELD ELECTROSTATICS */
 298             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 299             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 300
 301             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 302
 303             /* Update potential sum for this i atom from the interaction with this j atom. */
 304             velec            = _mm_and_pd(velec,cutoff_mask);
 305             velecsum         = _mm_add_pd(velecsum,velec);
 306
 307             fscal            = felec;
 308
 309             fscal            = _mm_and_pd(fscal,cutoff_mask);
 310
 311             /* Update vectorial force */
 312             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 313             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 314             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 315
 316             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 317             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 318             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 319
 320             }
 321
 322             /**************************
 323              * CALCULATE INTERACTIONS *
 324              **************************/
 325
 326             if (gmx_mm_any_lt(rsq20,rcutoff2))
 327             {
 328
 329             /* Compute parameters for interactions between i and j atoms */
 330             qq20             = _mm_mul_pd(iq2,jq0);
 331
 332             /* REACTION-FIELD ELECTROSTATICS */
 333             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 334             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 335
 336             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 337
 338             /* Update potential sum for this i atom from the interaction with this j atom. */
 339             velec            = _mm_and_pd(velec,cutoff_mask);
 340             velecsum         = _mm_add_pd(velecsum,velec);
 341
 342             fscal            = felec;
 343
 344             fscal            = _mm_and_pd(fscal,cutoff_mask);
 345
 346             /* Update vectorial force */
 347             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 348             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 349             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 350
 351             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 352             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 353             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 354
 355             }
 356
 357             /**************************
 358              * CALCULATE INTERACTIONS *
 359              **************************/
 360
 361             if (gmx_mm_any_lt(rsq30,rcutoff2))
 362             {
 363
 364             /* Compute parameters for interactions between i and j atoms */
 365             qq30             = _mm_mul_pd(iq3,jq0);
 366
 367             /* REACTION-FIELD ELECTROSTATICS */
 368             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 369             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 370
 371             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 372
 373             /* Update potential sum for this i atom from the interaction with this j atom. */
 374             velec            = _mm_and_pd(velec,cutoff_mask);
 375             velecsum         = _mm_add_pd(velecsum,velec);
 376
 377             fscal            = felec;
 378
 379             fscal            = _mm_and_pd(fscal,cutoff_mask);
 380
 381             /* Update vectorial force */
 382             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 383             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 384             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 385
 386             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 387             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 388             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 389
 390             }
 391
 392             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 393
 394             /* Inner loop uses 182 flops */
 395         }
 396
 397         if(jidx<j_index_end)
 398         {
 399
 400             jnrA             = jjnr[jidx];
 401             j_coord_offsetA  = DIM*jnrA;
 402
 403             /* load j atom coordinates */
 404             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 405                                               &jx0,&jy0,&jz0);
 406
 407             /* Calculate displacement vector */
 408             dx00             = _mm_sub_pd(ix0,jx0);
 409             dy00             = _mm_sub_pd(iy0,jy0);
 410             dz00             = _mm_sub_pd(iz0,jz0);
 411             dx10             = _mm_sub_pd(ix1,jx0);
 412             dy10             = _mm_sub_pd(iy1,jy0);
 413             dz10             = _mm_sub_pd(iz1,jz0);
 414             dx20             = _mm_sub_pd(ix2,jx0);
 415             dy20             = _mm_sub_pd(iy2,jy0);
 416             dz20             = _mm_sub_pd(iz2,jz0);
 417             dx30             = _mm_sub_pd(ix3,jx0);
 418             dy30             = _mm_sub_pd(iy3,jy0);
 419             dz30             = _mm_sub_pd(iz3,jz0);
 420
 421             /* Calculate squared distance and things based on it */
 422             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 423             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 424             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 425             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 426
 427             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 428             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 429             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 430             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 431
 432             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 433             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 434             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 435             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 436
 437             /* Load parameters for j particles */
 438             jq0              = _mm_load_sd(charge+jnrA+0);
 439             vdwjidx0A        = 2*vdwtype[jnrA+0];
 440
 441             fjx0             = _mm_setzero_pd();
 442             fjy0             = _mm_setzero_pd();
 443             fjz0             = _mm_setzero_pd();
 444
 445             /**************************
 446              * CALCULATE INTERACTIONS *
 447              **************************/
 448
 449             if (gmx_mm_any_lt(rsq00,rcutoff2))
 450             {
 451
 452             r00              = _mm_mul_pd(rsq00,rinv00);
 453
 454             /* Compute parameters for interactions between i and j atoms */
 455             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 456
 457             /* LENNARD-JONES DISPERSION/REPULSION */
 458
 459             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 460             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 461             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 462             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 463             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 464
 465             d                = _mm_sub_pd(r00,rswitch);
 466             d                = _mm_max_pd(d,_mm_setzero_pd());
 467             d2               = _mm_mul_pd(d,d);
 468             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
 469
 470             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
 471
 472             /* Evaluate switch function */
 473             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 474             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 475             vvdw             = _mm_mul_pd(vvdw,sw);
 476             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 477
 478             /* Update potential sum for this i atom from the interaction with this j atom. */
 479             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 480             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 481             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 482
 483             fscal            = fvdw;
 484
 485             fscal            = _mm_and_pd(fscal,cutoff_mask);
 486
 487             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 488
 489             /* Update vectorial force */
 490             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 491             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 492             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 493
 494             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 495             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 496             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 497
 498             }
 499
 500             /**************************
 501              * CALCULATE INTERACTIONS *
 502              **************************/
 503
 504             if (gmx_mm_any_lt(rsq10,rcutoff2))
 505             {
 506
 507             /* Compute parameters for interactions between i and j atoms */
 508             qq10             = _mm_mul_pd(iq1,jq0);
 509
 510             /* REACTION-FIELD ELECTROSTATICS */
 511             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 512             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 513
 514             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 515
 516             /* Update potential sum for this i atom from the interaction with this j atom. */
 517             velec            = _mm_and_pd(velec,cutoff_mask);
 518             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 519             velecsum         = _mm_add_pd(velecsum,velec);
 520
 521             fscal            = felec;
 522
 523             fscal            = _mm_and_pd(fscal,cutoff_mask);
 524
 525             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 526
 527             /* Update vectorial force */
 528             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 529             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 530             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 531
 532             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 533             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 534             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 535
 536             }
 537
 538             /**************************
 539              * CALCULATE INTERACTIONS *
 540              **************************/
 541
 542             if (gmx_mm_any_lt(rsq20,rcutoff2))
 543             {
 544
 545             /* Compute parameters for interactions between i and j atoms */
 546             qq20             = _mm_mul_pd(iq2,jq0);
 547
 548             /* REACTION-FIELD ELECTROSTATICS */
 549             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 550             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 551
 552             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 553
 554             /* Update potential sum for this i atom from the interaction with this j atom. */
 555             velec            = _mm_and_pd(velec,cutoff_mask);
 556             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 557             velecsum         = _mm_add_pd(velecsum,velec);
 558
 559             fscal            = felec;
 560
 561             fscal            = _mm_and_pd(fscal,cutoff_mask);
 562
 563             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 564
 565             /* Update vectorial force */
 566             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 567             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 568             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 569
 570             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 571             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 572             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 573
 574             }
 575
 576             /**************************
 577              * CALCULATE INTERACTIONS *
 578              **************************/
 579
 580             if (gmx_mm_any_lt(rsq30,rcutoff2))
 581             {
 582
 583             /* Compute parameters for interactions between i and j atoms */
 584             qq30             = _mm_mul_pd(iq3,jq0);
 585
 586             /* REACTION-FIELD ELECTROSTATICS */
 587             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 588             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 589
 590             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 591
 592             /* Update potential sum for this i atom from the interaction with this j atom. */
 593             velec            = _mm_and_pd(velec,cutoff_mask);
 594             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 595             velecsum         = _mm_add_pd(velecsum,velec);
 596
 597             fscal            = felec;
 598
 599             fscal            = _mm_and_pd(fscal,cutoff_mask);
 600
 601             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 602
 603             /* Update vectorial force */
 604             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 605             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 606             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 607
 608             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 609             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 610             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 611
 612             }
 613
 614             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 615
 616             /* Inner loop uses 182 flops */
 617         }
 618
 619         /* End of innermost loop */
 620
 621         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 622                                               f+i_coord_offset,fshift+i_shift_offset);
 623
 624         ggid                        = gid[iidx];
 625         /* Update potential energies */
 626         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 627         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 628
 629         /* Increment number of inner iterations */
 630         inneriter                  += j_index_end - j_index_start;
 631
 632         /* Outer loop uses 26 flops */
 633     }
 634
 635     /* Increment number of outer iterations */
 636     outeriter        += nri;
 637
 638     /* Update outer/inner flops */
 639
 640     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*182);
 641 }
 642 /*
 643  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_avx_128_fma_double
 644  * Electrostatics interaction: ReactionField
 645  * VdW interaction:            LennardJones
 646  * Geometry:                   Water4-Particle
 647  * Calculate force/pot:        Force
 648  */
 649 void
 650 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_avx_128_fma_double
 651                     (t_nblist * gmx_restrict                nlist,
 652                      rvec * gmx_restrict                    xx,
 653                      rvec * gmx_restrict                    ff,
 654                      t_forcerec * gmx_restrict              fr,
 655                      t_mdatoms * gmx_restrict               mdatoms,
 656                      nb_kernel_data_t * gmx_restrict        kernel_data,
 657                      t_nrnb * gmx_restrict                  nrnb)
 658 {
 659     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 660      * just 0 for non-waters.
 661      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 662      * jnr indices corresponding to data put in the four positions in the SIMD register.
 663      */
 664     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 665     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 666     int              jnrA,jnrB;
 667     int              j_coord_offsetA,j_coord_offsetB;
 668     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 669     real             rcutoff_scalar;
 670     real             *shiftvec,*fshift,*x,*f;
 671     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 672     int              vdwioffset0;
 673     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 674     int              vdwioffset1;
 675     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 676     int              vdwioffset2;
 677     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 678     int              vdwioffset3;
 679     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 680     int              vdwjidx0A,vdwjidx0B;
 681     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 682     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 683     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 684     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 685     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 686     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 687     real             *charge;
 688     int              nvdwtype;
 689     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 690     int              *vdwtype;
 691     real             *vdwparam;
 692     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 693     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 694     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 695     real             rswitch_scalar,d_scalar;
 696     __m128d          dummy_mask,cutoff_mask;
 697     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 698     __m128d          one     = _mm_set1_pd(1.0);
 699     __m128d          two     = _mm_set1_pd(2.0);
 700     x                = xx[0];
 701     f                = ff[0];
 702
 703     nri              = nlist->nri;
 704     iinr             = nlist->iinr;
 705     jindex           = nlist->jindex;
 706     jjnr             = nlist->jjnr;
 707     shiftidx         = nlist->shift;
 708     gid              = nlist->gid;
 709     shiftvec         = fr->shift_vec[0];
 710     fshift           = fr->fshift[0];
 711     facel            = _mm_set1_pd(fr->epsfac);
 712     charge           = mdatoms->chargeA;
 713     krf              = _mm_set1_pd(fr->ic->k_rf);
 714     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 715     crf              = _mm_set1_pd(fr->ic->c_rf);
 716     nvdwtype         = fr->ntype;
 717     vdwparam         = fr->nbfp;
 718     vdwtype          = mdatoms->typeA;
 719
 720     /* Setup water-specific parameters */
 721     inr              = nlist->iinr[0];
 722     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 723     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 724     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 725     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 726
 727     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 728     rcutoff_scalar   = fr->rcoulomb;
 729     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 730     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 731
 732     rswitch_scalar   = fr->rvdw_switch;
 733     rswitch          = _mm_set1_pd(rswitch_scalar);
 734     /* Setup switch parameters */
 735     d_scalar         = rcutoff_scalar-rswitch_scalar;
 736     d                = _mm_set1_pd(d_scalar);
 737     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 738     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 739     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 740     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 741     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 742     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 743
 744     /* Avoid stupid compiler warnings */
 745     jnrA = jnrB = 0;
 746     j_coord_offsetA = 0;
 747     j_coord_offsetB = 0;
 748
 749     outeriter        = 0;
 750     inneriter        = 0;
 751
 752     /* Start outer loop over neighborlists */
 753     for(iidx=0; iidx<nri; iidx++)
 754     {
 755         /* Load shift vector for this list */
 756         i_shift_offset   = DIM*shiftidx[iidx];
 757
 758         /* Load limits for loop over neighbors */
 759         j_index_start    = jindex[iidx];
 760         j_index_end      = jindex[iidx+1];
 761
 762         /* Get outer coordinate index */
 763         inr              = iinr[iidx];
 764         i_coord_offset   = DIM*inr;
 765
 766         /* Load i particle coords and add shift vector */
 767         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 768                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 769
 770         fix0             = _mm_setzero_pd();
 771         fiy0             = _mm_setzero_pd();
 772         fiz0             = _mm_setzero_pd();
 773         fix1             = _mm_setzero_pd();
 774         fiy1             = _mm_setzero_pd();
 775         fiz1             = _mm_setzero_pd();
 776         fix2             = _mm_setzero_pd();
 777         fiy2             = _mm_setzero_pd();
 778         fiz2             = _mm_setzero_pd();
 779         fix3             = _mm_setzero_pd();
 780         fiy3             = _mm_setzero_pd();
 781         fiz3             = _mm_setzero_pd();
 782
 783         /* Start inner kernel loop */
 784         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 785         {
 786
 787             /* Get j neighbor index, and coordinate index */
 788             jnrA             = jjnr[jidx];
 789             jnrB             = jjnr[jidx+1];
 790             j_coord_offsetA  = DIM*jnrA;
 791             j_coord_offsetB  = DIM*jnrB;
 792
 793             /* load j atom coordinates */
 794             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 795                                               &jx0,&jy0,&jz0);
 796
 797             /* Calculate displacement vector */
 798             dx00             = _mm_sub_pd(ix0,jx0);
 799             dy00             = _mm_sub_pd(iy0,jy0);
 800             dz00             = _mm_sub_pd(iz0,jz0);
 801             dx10             = _mm_sub_pd(ix1,jx0);
 802             dy10             = _mm_sub_pd(iy1,jy0);
 803             dz10             = _mm_sub_pd(iz1,jz0);
 804             dx20             = _mm_sub_pd(ix2,jx0);
 805             dy20             = _mm_sub_pd(iy2,jy0);
 806             dz20             = _mm_sub_pd(iz2,jz0);
 807             dx30             = _mm_sub_pd(ix3,jx0);
 808             dy30             = _mm_sub_pd(iy3,jy0);
 809             dz30             = _mm_sub_pd(iz3,jz0);
 810
 811             /* Calculate squared distance and things based on it */
 812             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 813             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 814             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 815             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 816
 817             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 818             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 819             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 820             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 821
 822             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 823             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 824             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 825             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 826
 827             /* Load parameters for j particles */
 828             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 829             vdwjidx0A        = 2*vdwtype[jnrA+0];
 830             vdwjidx0B        = 2*vdwtype[jnrB+0];
 831
 832             fjx0             = _mm_setzero_pd();
 833             fjy0             = _mm_setzero_pd();
 834             fjz0             = _mm_setzero_pd();
 835
 836             /**************************
 837              * CALCULATE INTERACTIONS *
 838              **************************/
 839
 840             if (gmx_mm_any_lt(rsq00,rcutoff2))
 841             {
 842
 843             r00              = _mm_mul_pd(rsq00,rinv00);
 844
 845             /* Compute parameters for interactions between i and j atoms */
 846             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 847                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 848
 849             /* LENNARD-JONES DISPERSION/REPULSION */
 850
 851             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 852             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 853             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 854             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 855             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 856
 857             d                = _mm_sub_pd(r00,rswitch);
 858             d                = _mm_max_pd(d,_mm_setzero_pd());
 859             d2               = _mm_mul_pd(d,d);
 860             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
 861
 862             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
 863
 864             /* Evaluate switch function */
 865             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 866             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 867             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 868
 869             fscal            = fvdw;
 870
 871             fscal            = _mm_and_pd(fscal,cutoff_mask);
 872
 873             /* Update vectorial force */
 874             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 875             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 876             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 877
 878             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 879             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 880             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 881
 882             }
 883
 884             /**************************
 885              * CALCULATE INTERACTIONS *
 886              **************************/
 887
 888             if (gmx_mm_any_lt(rsq10,rcutoff2))
 889             {
 890
 891             /* Compute parameters for interactions between i and j atoms */
 892             qq10             = _mm_mul_pd(iq1,jq0);
 893
 894             /* REACTION-FIELD ELECTROSTATICS */
 895             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 896
 897             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 898
 899             fscal            = felec;
 900
 901             fscal            = _mm_and_pd(fscal,cutoff_mask);
 902
 903             /* Update vectorial force */
 904             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 905             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 906             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 907
 908             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 909             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 910             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 911
 912             }
 913
 914             /**************************
 915              * CALCULATE INTERACTIONS *
 916              **************************/
 917
 918             if (gmx_mm_any_lt(rsq20,rcutoff2))
 919             {
 920
 921             /* Compute parameters for interactions between i and j atoms */
 922             qq20             = _mm_mul_pd(iq2,jq0);
 923
 924             /* REACTION-FIELD ELECTROSTATICS */
 925             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 926
 927             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 928
 929             fscal            = felec;
 930
 931             fscal            = _mm_and_pd(fscal,cutoff_mask);
 932
 933             /* Update vectorial force */
 934             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 935             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 936             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 937
 938             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 939             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 940             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 941
 942             }
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             if (gmx_mm_any_lt(rsq30,rcutoff2))
 949             {
 950
 951             /* Compute parameters for interactions between i and j atoms */
 952             qq30             = _mm_mul_pd(iq3,jq0);
 953
 954             /* REACTION-FIELD ELECTROSTATICS */
 955             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 956
 957             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 958
 959             fscal            = felec;
 960
 961             fscal            = _mm_and_pd(fscal,cutoff_mask);
 962
 963             /* Update vectorial force */
 964             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 965             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 966             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 967
 968             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 969             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 970             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 971
 972             }
 973
 974             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 975
 976             /* Inner loop uses 161 flops */
 977         }
 978
 979         if(jidx<j_index_end)
 980         {
 981
 982             jnrA             = jjnr[jidx];
 983             j_coord_offsetA  = DIM*jnrA;
 984
 985             /* load j atom coordinates */
 986             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 987                                               &jx0,&jy0,&jz0);
 988
 989             /* Calculate displacement vector */
 990             dx00             = _mm_sub_pd(ix0,jx0);
 991             dy00             = _mm_sub_pd(iy0,jy0);
 992             dz00             = _mm_sub_pd(iz0,jz0);
 993             dx10             = _mm_sub_pd(ix1,jx0);
 994             dy10             = _mm_sub_pd(iy1,jy0);
 995             dz10             = _mm_sub_pd(iz1,jz0);
 996             dx20             = _mm_sub_pd(ix2,jx0);
 997             dy20             = _mm_sub_pd(iy2,jy0);
 998             dz20             = _mm_sub_pd(iz2,jz0);
 999             dx30             = _mm_sub_pd(ix3,jx0);
1000             dy30             = _mm_sub_pd(iy3,jy0);
1001             dz30             = _mm_sub_pd(iz3,jz0);
1002
1003             /* Calculate squared distance and things based on it */
1004             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1005             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1006             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1007             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1008
1009             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1010             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1011             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1012             rinv30           = gmx_mm_invsqrt_pd(rsq30);
1013
1014             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1015             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1016             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1017             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
1018
1019             /* Load parameters for j particles */
1020             jq0              = _mm_load_sd(charge+jnrA+0);
1021             vdwjidx0A        = 2*vdwtype[jnrA+0];
1022
1023             fjx0             = _mm_setzero_pd();
1024             fjy0             = _mm_setzero_pd();
1025             fjz0             = _mm_setzero_pd();
1026
1027             /**************************
1028              * CALCULATE INTERACTIONS *
1029              **************************/
1030
1031             if (gmx_mm_any_lt(rsq00,rcutoff2))
1032             {
1033
1034             r00              = _mm_mul_pd(rsq00,rinv00);
1035
1036             /* Compute parameters for interactions between i and j atoms */
1037             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1038
1039             /* LENNARD-JONES DISPERSION/REPULSION */
1040
1041             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1042             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1043             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1044             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
1045             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1046
1047             d                = _mm_sub_pd(r00,rswitch);
1048             d                = _mm_max_pd(d,_mm_setzero_pd());
1049             d2               = _mm_mul_pd(d,d);
1050             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1051
1052             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1053
1054             /* Evaluate switch function */
1055             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1056             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1057             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1058
1059             fscal            = fvdw;
1060
1061             fscal            = _mm_and_pd(fscal,cutoff_mask);
1062
1063             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1064
1065             /* Update vectorial force */
1066             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1067             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1068             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1069
1070             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1071             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1072             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1073
1074             }
1075
1076             /**************************
1077              * CALCULATE INTERACTIONS *
1078              **************************/
1079
1080             if (gmx_mm_any_lt(rsq10,rcutoff2))
1081             {
1082
1083             /* Compute parameters for interactions between i and j atoms */
1084             qq10             = _mm_mul_pd(iq1,jq0);
1085
1086             /* REACTION-FIELD ELECTROSTATICS */
1087             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1088
1089             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1090
1091             fscal            = felec;
1092
1093             fscal            = _mm_and_pd(fscal,cutoff_mask);
1094
1095             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1096
1097             /* Update vectorial force */
1098             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1099             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1100             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1101
1102             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1103             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1104             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1105
1106             }
1107
1108             /**************************
1109              * CALCULATE INTERACTIONS *
1110              **************************/
1111
1112             if (gmx_mm_any_lt(rsq20,rcutoff2))
1113             {
1114
1115             /* Compute parameters for interactions between i and j atoms */
1116             qq20             = _mm_mul_pd(iq2,jq0);
1117
1118             /* REACTION-FIELD ELECTROSTATICS */
1119             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1120
1121             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1122
1123             fscal            = felec;
1124
1125             fscal            = _mm_and_pd(fscal,cutoff_mask);
1126
1127             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1128
1129             /* Update vectorial force */
1130             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1131             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1132             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1133
1134             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1135             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1136             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1137
1138             }
1139
1140             /**************************
1141              * CALCULATE INTERACTIONS *
1142              **************************/
1143
1144             if (gmx_mm_any_lt(rsq30,rcutoff2))
1145             {
1146
1147             /* Compute parameters for interactions between i and j atoms */
1148             qq30             = _mm_mul_pd(iq3,jq0);
1149
1150             /* REACTION-FIELD ELECTROSTATICS */
1151             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
1152
1153             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1154
1155             fscal            = felec;
1156
1157             fscal            = _mm_and_pd(fscal,cutoff_mask);
1158
1159             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1160
1161             /* Update vectorial force */
1162             fix3             = _mm_macc_pd(dx30,fscal,fix3);
1163             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
1164             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
1165
1166             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
1167             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
1168             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
1169
1170             }
1171
1172             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1173
1174             /* Inner loop uses 161 flops */
1175         }
1176
1177         /* End of innermost loop */
1178
1179         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1180                                               f+i_coord_offset,fshift+i_shift_offset);
1181
1182         /* Increment number of inner iterations */
1183         inneriter                  += j_index_end - j_index_start;
1184
1185         /* Outer loop uses 24 flops */
1186     }
1187
1188     /* Increment number of outer iterations */
1189     outeriter        += nri;
1190
1191     /* Update outer/inner flops */
1192
1193     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*161);
1194 }