src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_avx_128_fma_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_avx_128_fma_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_avx_128_fma_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_avx_128_fma_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwioffset3;
  89     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  90     int              vdwjidx0A,vdwjidx0B;
  91     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  94     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  95     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  96     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 103     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 104     __m128i          vfitab;
 105     __m128i          ifour       = _mm_set1_epi32(4);
 106     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 107     real             *vftab;
 108     __m128d          dummy_mask,cutoff_mask;
 109     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 110     __m128d          one     = _mm_set1_pd(1.0);
 111     __m128d          two     = _mm_set1_pd(2.0);
 112     x                = xx[0];
 113     f                = ff[0];
 114
 115     nri              = nlist->nri;
 116     iinr             = nlist->iinr;
 117     jindex           = nlist->jindex;
 118     jjnr             = nlist->jjnr;
 119     shiftidx         = nlist->shift;
 120     gid              = nlist->gid;
 121     shiftvec         = fr->shift_vec[0];
 122     fshift           = fr->fshift[0];
 123     facel            = _mm_set1_pd(fr->epsfac);
 124     charge           = mdatoms->chargeA;
 125     krf              = _mm_set1_pd(fr->ic->k_rf);
 126     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 127     crf              = _mm_set1_pd(fr->ic->c_rf);
 128     nvdwtype         = fr->ntype;
 129     vdwparam         = fr->nbfp;
 130     vdwtype          = mdatoms->typeA;
 131
 132     vftab            = kernel_data->table_vdw->data;
 133     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 134
 135     /* Setup water-specific parameters */
 136     inr              = nlist->iinr[0];
 137     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 138     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 139     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 140     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 141
 142     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 143     rcutoff_scalar   = fr->rcoulomb;
 144     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 145     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 146
 147     /* Avoid stupid compiler warnings */
 148     jnrA = jnrB = 0;
 149     j_coord_offsetA = 0;
 150     j_coord_offsetB = 0;
 151
 152     outeriter        = 0;
 153     inneriter        = 0;
 154
 155     /* Start outer loop over neighborlists */
 156     for(iidx=0; iidx<nri; iidx++)
 157     {
 158         /* Load shift vector for this list */
 159         i_shift_offset   = DIM*shiftidx[iidx];
 160
 161         /* Load limits for loop over neighbors */
 162         j_index_start    = jindex[iidx];
 163         j_index_end      = jindex[iidx+1];
 164
 165         /* Get outer coordinate index */
 166         inr              = iinr[iidx];
 167         i_coord_offset   = DIM*inr;
 168
 169         /* Load i particle coords and add shift vector */
 170         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 171                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 172
 173         fix0             = _mm_setzero_pd();
 174         fiy0             = _mm_setzero_pd();
 175         fiz0             = _mm_setzero_pd();
 176         fix1             = _mm_setzero_pd();
 177         fiy1             = _mm_setzero_pd();
 178         fiz1             = _mm_setzero_pd();
 179         fix2             = _mm_setzero_pd();
 180         fiy2             = _mm_setzero_pd();
 181         fiz2             = _mm_setzero_pd();
 182         fix3             = _mm_setzero_pd();
 183         fiy3             = _mm_setzero_pd();
 184         fiz3             = _mm_setzero_pd();
 185
 186         /* Reset potential sums */
 187         velecsum         = _mm_setzero_pd();
 188         vvdwsum          = _mm_setzero_pd();
 189
 190         /* Start inner kernel loop */
 191         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 192         {
 193
 194             /* Get j neighbor index, and coordinate index */
 195             jnrA             = jjnr[jidx];
 196             jnrB             = jjnr[jidx+1];
 197             j_coord_offsetA  = DIM*jnrA;
 198             j_coord_offsetB  = DIM*jnrB;
 199
 200             /* load j atom coordinates */
 201             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 202                                               &jx0,&jy0,&jz0);
 203
 204             /* Calculate displacement vector */
 205             dx00             = _mm_sub_pd(ix0,jx0);
 206             dy00             = _mm_sub_pd(iy0,jy0);
 207             dz00             = _mm_sub_pd(iz0,jz0);
 208             dx10             = _mm_sub_pd(ix1,jx0);
 209             dy10             = _mm_sub_pd(iy1,jy0);
 210             dz10             = _mm_sub_pd(iz1,jz0);
 211             dx20             = _mm_sub_pd(ix2,jx0);
 212             dy20             = _mm_sub_pd(iy2,jy0);
 213             dz20             = _mm_sub_pd(iz2,jz0);
 214             dx30             = _mm_sub_pd(ix3,jx0);
 215             dy30             = _mm_sub_pd(iy3,jy0);
 216             dz30             = _mm_sub_pd(iz3,jz0);
 217
 218             /* Calculate squared distance and things based on it */
 219             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 220             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 221             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 222             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 223
 224             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 225             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 226             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 227             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 228
 229             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 230             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 231             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 232
 233             /* Load parameters for j particles */
 234             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 235             vdwjidx0A        = 2*vdwtype[jnrA+0];
 236             vdwjidx0B        = 2*vdwtype[jnrB+0];
 237
 238             fjx0             = _mm_setzero_pd();
 239             fjy0             = _mm_setzero_pd();
 240             fjz0             = _mm_setzero_pd();
 241
 242             /**************************
 243              * CALCULATE INTERACTIONS *
 244              **************************/
 245
 246             r00              = _mm_mul_pd(rsq00,rinv00);
 247
 248             /* Compute parameters for interactions between i and j atoms */
 249             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 250                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 251
 252             /* Calculate table index by multiplying r with table scale and truncate to integer */
 253             rt               = _mm_mul_pd(r00,vftabscale);
 254             vfitab           = _mm_cvttpd_epi32(rt);
 255 #ifdef __XOP__
 256             vfeps            = _mm_frcz_pd(rt);
 257 #else
 258             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 259 #endif
 260             twovfeps         = _mm_add_pd(vfeps,vfeps);
 261             vfitab           = _mm_slli_epi32(vfitab,3);
 262
 263             /* CUBIC SPLINE TABLE DISPERSION */
 264             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 265             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 266             GMX_MM_TRANSPOSE2_PD(Y,F);
 267             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 268             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 269             GMX_MM_TRANSPOSE2_PD(G,H);
 270             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 271             VV               = _mm_macc_pd(vfeps,Fp,Y);
 272             vvdw6            = _mm_mul_pd(c6_00,VV);
 273             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 274             fvdw6            = _mm_mul_pd(c6_00,FF);
 275
 276             /* CUBIC SPLINE TABLE REPULSION */
 277             vfitab           = _mm_add_epi32(vfitab,ifour);
 278             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 279             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 280             GMX_MM_TRANSPOSE2_PD(Y,F);
 281             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 282             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 283             GMX_MM_TRANSPOSE2_PD(G,H);
 284             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 285             VV               = _mm_macc_pd(vfeps,Fp,Y);
 286             vvdw12           = _mm_mul_pd(c12_00,VV);
 287             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 288             fvdw12           = _mm_mul_pd(c12_00,FF);
 289             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 290             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 291
 292             /* Update potential sum for this i atom from the interaction with this j atom. */
 293             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 294
 295             fscal            = fvdw;
 296
 297             /* Update vectorial force */
 298             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 299             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 300             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 301
 302             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 303             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 304             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 305
 306             /**************************
 307              * CALCULATE INTERACTIONS *
 308              **************************/
 309
 310             if (gmx_mm_any_lt(rsq10,rcutoff2))
 311             {
 312
 313             /* Compute parameters for interactions between i and j atoms */
 314             qq10             = _mm_mul_pd(iq1,jq0);
 315
 316             /* REACTION-FIELD ELECTROSTATICS */
 317             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 318             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 319
 320             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 321
 322             /* Update potential sum for this i atom from the interaction with this j atom. */
 323             velec            = _mm_and_pd(velec,cutoff_mask);
 324             velecsum         = _mm_add_pd(velecsum,velec);
 325
 326             fscal            = felec;
 327
 328             fscal            = _mm_and_pd(fscal,cutoff_mask);
 329
 330             /* Update vectorial force */
 331             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 332             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 333             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 334
 335             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 336             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 337             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 338
 339             }
 340
 341             /**************************
 342              * CALCULATE INTERACTIONS *
 343              **************************/
 344
 345             if (gmx_mm_any_lt(rsq20,rcutoff2))
 346             {
 347
 348             /* Compute parameters for interactions between i and j atoms */
 349             qq20             = _mm_mul_pd(iq2,jq0);
 350
 351             /* REACTION-FIELD ELECTROSTATICS */
 352             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 353             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 354
 355             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 356
 357             /* Update potential sum for this i atom from the interaction with this j atom. */
 358             velec            = _mm_and_pd(velec,cutoff_mask);
 359             velecsum         = _mm_add_pd(velecsum,velec);
 360
 361             fscal            = felec;
 362
 363             fscal            = _mm_and_pd(fscal,cutoff_mask);
 364
 365             /* Update vectorial force */
 366             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 367             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 368             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 369
 370             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 371             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 372             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 373
 374             }
 375
 376             /**************************
 377              * CALCULATE INTERACTIONS *
 378              **************************/
 379
 380             if (gmx_mm_any_lt(rsq30,rcutoff2))
 381             {
 382
 383             /* Compute parameters for interactions between i and j atoms */
 384             qq30             = _mm_mul_pd(iq3,jq0);
 385
 386             /* REACTION-FIELD ELECTROSTATICS */
 387             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 388             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 389
 390             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 391
 392             /* Update potential sum for this i atom from the interaction with this j atom. */
 393             velec            = _mm_and_pd(velec,cutoff_mask);
 394             velecsum         = _mm_add_pd(velecsum,velec);
 395
 396             fscal            = felec;
 397
 398             fscal            = _mm_and_pd(fscal,cutoff_mask);
 399
 400             /* Update vectorial force */
 401             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 402             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 403             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 404
 405             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 406             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 407             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 408
 409             }
 410
 411             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 412
 413             /* Inner loop uses 179 flops */
 414         }
 415
 416         if(jidx<j_index_end)
 417         {
 418
 419             jnrA             = jjnr[jidx];
 420             j_coord_offsetA  = DIM*jnrA;
 421
 422             /* load j atom coordinates */
 423             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 424                                               &jx0,&jy0,&jz0);
 425
 426             /* Calculate displacement vector */
 427             dx00             = _mm_sub_pd(ix0,jx0);
 428             dy00             = _mm_sub_pd(iy0,jy0);
 429             dz00             = _mm_sub_pd(iz0,jz0);
 430             dx10             = _mm_sub_pd(ix1,jx0);
 431             dy10             = _mm_sub_pd(iy1,jy0);
 432             dz10             = _mm_sub_pd(iz1,jz0);
 433             dx20             = _mm_sub_pd(ix2,jx0);
 434             dy20             = _mm_sub_pd(iy2,jy0);
 435             dz20             = _mm_sub_pd(iz2,jz0);
 436             dx30             = _mm_sub_pd(ix3,jx0);
 437             dy30             = _mm_sub_pd(iy3,jy0);
 438             dz30             = _mm_sub_pd(iz3,jz0);
 439
 440             /* Calculate squared distance and things based on it */
 441             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 442             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 443             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 444             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 445
 446             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 447             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 448             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 449             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 450
 451             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 452             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 453             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 454
 455             /* Load parameters for j particles */
 456             jq0              = _mm_load_sd(charge+jnrA+0);
 457             vdwjidx0A        = 2*vdwtype[jnrA+0];
 458
 459             fjx0             = _mm_setzero_pd();
 460             fjy0             = _mm_setzero_pd();
 461             fjz0             = _mm_setzero_pd();
 462
 463             /**************************
 464              * CALCULATE INTERACTIONS *
 465              **************************/
 466
 467             r00              = _mm_mul_pd(rsq00,rinv00);
 468
 469             /* Compute parameters for interactions between i and j atoms */
 470             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 471
 472             /* Calculate table index by multiplying r with table scale and truncate to integer */
 473             rt               = _mm_mul_pd(r00,vftabscale);
 474             vfitab           = _mm_cvttpd_epi32(rt);
 475 #ifdef __XOP__
 476             vfeps            = _mm_frcz_pd(rt);
 477 #else
 478             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 479 #endif
 480             twovfeps         = _mm_add_pd(vfeps,vfeps);
 481             vfitab           = _mm_slli_epi32(vfitab,3);
 482
 483             /* CUBIC SPLINE TABLE DISPERSION */
 484             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 485             F                = _mm_setzero_pd();
 486             GMX_MM_TRANSPOSE2_PD(Y,F);
 487             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 488             H                = _mm_setzero_pd();
 489             GMX_MM_TRANSPOSE2_PD(G,H);
 490             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 491             VV               = _mm_macc_pd(vfeps,Fp,Y);
 492             vvdw6            = _mm_mul_pd(c6_00,VV);
 493             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 494             fvdw6            = _mm_mul_pd(c6_00,FF);
 495
 496             /* CUBIC SPLINE TABLE REPULSION */
 497             vfitab           = _mm_add_epi32(vfitab,ifour);
 498             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 499             F                = _mm_setzero_pd();
 500             GMX_MM_TRANSPOSE2_PD(Y,F);
 501             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 502             H                = _mm_setzero_pd();
 503             GMX_MM_TRANSPOSE2_PD(G,H);
 504             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 505             VV               = _mm_macc_pd(vfeps,Fp,Y);
 506             vvdw12           = _mm_mul_pd(c12_00,VV);
 507             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 508             fvdw12           = _mm_mul_pd(c12_00,FF);
 509             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 510             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 511
 512             /* Update potential sum for this i atom from the interaction with this j atom. */
 513             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 514             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 515
 516             fscal            = fvdw;
 517
 518             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 519
 520             /* Update vectorial force */
 521             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 522             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 523             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 524
 525             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 526             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 527             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 528
 529             /**************************
 530              * CALCULATE INTERACTIONS *
 531              **************************/
 532
 533             if (gmx_mm_any_lt(rsq10,rcutoff2))
 534             {
 535
 536             /* Compute parameters for interactions between i and j atoms */
 537             qq10             = _mm_mul_pd(iq1,jq0);
 538
 539             /* REACTION-FIELD ELECTROSTATICS */
 540             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 541             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 542
 543             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 544
 545             /* Update potential sum for this i atom from the interaction with this j atom. */
 546             velec            = _mm_and_pd(velec,cutoff_mask);
 547             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 548             velecsum         = _mm_add_pd(velecsum,velec);
 549
 550             fscal            = felec;
 551
 552             fscal            = _mm_and_pd(fscal,cutoff_mask);
 553
 554             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 555
 556             /* Update vectorial force */
 557             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 558             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 559             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 560
 561             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 562             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 563             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 564
 565             }
 566
 567             /**************************
 568              * CALCULATE INTERACTIONS *
 569              **************************/
 570
 571             if (gmx_mm_any_lt(rsq20,rcutoff2))
 572             {
 573
 574             /* Compute parameters for interactions between i and j atoms */
 575             qq20             = _mm_mul_pd(iq2,jq0);
 576
 577             /* REACTION-FIELD ELECTROSTATICS */
 578             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 579             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 580
 581             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 582
 583             /* Update potential sum for this i atom from the interaction with this j atom. */
 584             velec            = _mm_and_pd(velec,cutoff_mask);
 585             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 586             velecsum         = _mm_add_pd(velecsum,velec);
 587
 588             fscal            = felec;
 589
 590             fscal            = _mm_and_pd(fscal,cutoff_mask);
 591
 592             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 593
 594             /* Update vectorial force */
 595             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 596             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 597             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 598
 599             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 600             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 601             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 602
 603             }
 604
 605             /**************************
 606              * CALCULATE INTERACTIONS *
 607              **************************/
 608
 609             if (gmx_mm_any_lt(rsq30,rcutoff2))
 610             {
 611
 612             /* Compute parameters for interactions between i and j atoms */
 613             qq30             = _mm_mul_pd(iq3,jq0);
 614
 615             /* REACTION-FIELD ELECTROSTATICS */
 616             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
 617             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 618
 619             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 620
 621             /* Update potential sum for this i atom from the interaction with this j atom. */
 622             velec            = _mm_and_pd(velec,cutoff_mask);
 623             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 624             velecsum         = _mm_add_pd(velecsum,velec);
 625
 626             fscal            = felec;
 627
 628             fscal            = _mm_and_pd(fscal,cutoff_mask);
 629
 630             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 631
 632             /* Update vectorial force */
 633             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 634             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 635             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 636
 637             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 638             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 639             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
 640
 641             }
 642
 643             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 644
 645             /* Inner loop uses 179 flops */
 646         }
 647
 648         /* End of innermost loop */
 649
 650         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 651                                               f+i_coord_offset,fshift+i_shift_offset);
 652
 653         ggid                        = gid[iidx];
 654         /* Update potential energies */
 655         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 656         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 657
 658         /* Increment number of inner iterations */
 659         inneriter                  += j_index_end - j_index_start;
 660
 661         /* Outer loop uses 26 flops */
 662     }
 663
 664     /* Increment number of outer iterations */
 665     outeriter        += nri;
 666
 667     /* Update outer/inner flops */
 668
 669     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*179);
 670 }
 671 /*
 672  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_avx_128_fma_double
 673  * Electrostatics interaction: ReactionField
 674  * VdW interaction:            CubicSplineTable
 675  * Geometry:                   Water4-Particle
 676  * Calculate force/pot:        Force
 677  */
 678 void
 679 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_avx_128_fma_double
 680                     (t_nblist                    * gmx_restrict       nlist,
 681                      rvec                        * gmx_restrict          xx,
 682                      rvec                        * gmx_restrict          ff,
 683                      t_forcerec                  * gmx_restrict          fr,
 684                      t_mdatoms                   * gmx_restrict     mdatoms,
 685                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 686                      t_nrnb                      * gmx_restrict        nrnb)
 687 {
 688     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 689      * just 0 for non-waters.
 690      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 691      * jnr indices corresponding to data put in the four positions in the SIMD register.
 692      */
 693     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 694     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 695     int              jnrA,jnrB;
 696     int              j_coord_offsetA,j_coord_offsetB;
 697     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 698     real             rcutoff_scalar;
 699     real             *shiftvec,*fshift,*x,*f;
 700     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 701     int              vdwioffset0;
 702     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 703     int              vdwioffset1;
 704     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 705     int              vdwioffset2;
 706     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 707     int              vdwioffset3;
 708     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 709     int              vdwjidx0A,vdwjidx0B;
 710     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 711     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 712     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 713     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 714     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 715     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 716     real             *charge;
 717     int              nvdwtype;
 718     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 719     int              *vdwtype;
 720     real             *vdwparam;
 721     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 722     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 723     __m128i          vfitab;
 724     __m128i          ifour       = _mm_set1_epi32(4);
 725     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 726     real             *vftab;
 727     __m128d          dummy_mask,cutoff_mask;
 728     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 729     __m128d          one     = _mm_set1_pd(1.0);
 730     __m128d          two     = _mm_set1_pd(2.0);
 731     x                = xx[0];
 732     f                = ff[0];
 733
 734     nri              = nlist->nri;
 735     iinr             = nlist->iinr;
 736     jindex           = nlist->jindex;
 737     jjnr             = nlist->jjnr;
 738     shiftidx         = nlist->shift;
 739     gid              = nlist->gid;
 740     shiftvec         = fr->shift_vec[0];
 741     fshift           = fr->fshift[0];
 742     facel            = _mm_set1_pd(fr->epsfac);
 743     charge           = mdatoms->chargeA;
 744     krf              = _mm_set1_pd(fr->ic->k_rf);
 745     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 746     crf              = _mm_set1_pd(fr->ic->c_rf);
 747     nvdwtype         = fr->ntype;
 748     vdwparam         = fr->nbfp;
 749     vdwtype          = mdatoms->typeA;
 750
 751     vftab            = kernel_data->table_vdw->data;
 752     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 753
 754     /* Setup water-specific parameters */
 755     inr              = nlist->iinr[0];
 756     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 757     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 758     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 759     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 760
 761     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 762     rcutoff_scalar   = fr->rcoulomb;
 763     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 764     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 765
 766     /* Avoid stupid compiler warnings */
 767     jnrA = jnrB = 0;
 768     j_coord_offsetA = 0;
 769     j_coord_offsetB = 0;
 770
 771     outeriter        = 0;
 772     inneriter        = 0;
 773
 774     /* Start outer loop over neighborlists */
 775     for(iidx=0; iidx<nri; iidx++)
 776     {
 777         /* Load shift vector for this list */
 778         i_shift_offset   = DIM*shiftidx[iidx];
 779
 780         /* Load limits for loop over neighbors */
 781         j_index_start    = jindex[iidx];
 782         j_index_end      = jindex[iidx+1];
 783
 784         /* Get outer coordinate index */
 785         inr              = iinr[iidx];
 786         i_coord_offset   = DIM*inr;
 787
 788         /* Load i particle coords and add shift vector */
 789         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 790                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 791
 792         fix0             = _mm_setzero_pd();
 793         fiy0             = _mm_setzero_pd();
 794         fiz0             = _mm_setzero_pd();
 795         fix1             = _mm_setzero_pd();
 796         fiy1             = _mm_setzero_pd();
 797         fiz1             = _mm_setzero_pd();
 798         fix2             = _mm_setzero_pd();
 799         fiy2             = _mm_setzero_pd();
 800         fiz2             = _mm_setzero_pd();
 801         fix3             = _mm_setzero_pd();
 802         fiy3             = _mm_setzero_pd();
 803         fiz3             = _mm_setzero_pd();
 804
 805         /* Start inner kernel loop */
 806         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 807         {
 808
 809             /* Get j neighbor index, and coordinate index */
 810             jnrA             = jjnr[jidx];
 811             jnrB             = jjnr[jidx+1];
 812             j_coord_offsetA  = DIM*jnrA;
 813             j_coord_offsetB  = DIM*jnrB;
 814
 815             /* load j atom coordinates */
 816             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 817                                               &jx0,&jy0,&jz0);
 818
 819             /* Calculate displacement vector */
 820             dx00             = _mm_sub_pd(ix0,jx0);
 821             dy00             = _mm_sub_pd(iy0,jy0);
 822             dz00             = _mm_sub_pd(iz0,jz0);
 823             dx10             = _mm_sub_pd(ix1,jx0);
 824             dy10             = _mm_sub_pd(iy1,jy0);
 825             dz10             = _mm_sub_pd(iz1,jz0);
 826             dx20             = _mm_sub_pd(ix2,jx0);
 827             dy20             = _mm_sub_pd(iy2,jy0);
 828             dz20             = _mm_sub_pd(iz2,jz0);
 829             dx30             = _mm_sub_pd(ix3,jx0);
 830             dy30             = _mm_sub_pd(iy3,jy0);
 831             dz30             = _mm_sub_pd(iz3,jz0);
 832
 833             /* Calculate squared distance and things based on it */
 834             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 835             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 836             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 837             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 838
 839             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 840             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 841             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 842             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 843
 844             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 845             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 846             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 847
 848             /* Load parameters for j particles */
 849             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 850             vdwjidx0A        = 2*vdwtype[jnrA+0];
 851             vdwjidx0B        = 2*vdwtype[jnrB+0];
 852
 853             fjx0             = _mm_setzero_pd();
 854             fjy0             = _mm_setzero_pd();
 855             fjz0             = _mm_setzero_pd();
 856
 857             /**************************
 858              * CALCULATE INTERACTIONS *
 859              **************************/
 860
 861             r00              = _mm_mul_pd(rsq00,rinv00);
 862
 863             /* Compute parameters for interactions between i and j atoms */
 864             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 865                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 866
 867             /* Calculate table index by multiplying r with table scale and truncate to integer */
 868             rt               = _mm_mul_pd(r00,vftabscale);
 869             vfitab           = _mm_cvttpd_epi32(rt);
 870 #ifdef __XOP__
 871             vfeps            = _mm_frcz_pd(rt);
 872 #else
 873             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 874 #endif
 875             twovfeps         = _mm_add_pd(vfeps,vfeps);
 876             vfitab           = _mm_slli_epi32(vfitab,3);
 877
 878             /* CUBIC SPLINE TABLE DISPERSION */
 879             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 880             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 881             GMX_MM_TRANSPOSE2_PD(Y,F);
 882             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 883             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 884             GMX_MM_TRANSPOSE2_PD(G,H);
 885             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 886             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 887             fvdw6            = _mm_mul_pd(c6_00,FF);
 888
 889             /* CUBIC SPLINE TABLE REPULSION */
 890             vfitab           = _mm_add_epi32(vfitab,ifour);
 891             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 892             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 893             GMX_MM_TRANSPOSE2_PD(Y,F);
 894             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 895             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 896             GMX_MM_TRANSPOSE2_PD(G,H);
 897             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 898             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 899             fvdw12           = _mm_mul_pd(c12_00,FF);
 900             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 901
 902             fscal            = fvdw;
 903
 904             /* Update vectorial force */
 905             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 906             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 907             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 908
 909             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 910             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 911             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 912
 913             /**************************
 914              * CALCULATE INTERACTIONS *
 915              **************************/
 916
 917             if (gmx_mm_any_lt(rsq10,rcutoff2))
 918             {
 919
 920             /* Compute parameters for interactions between i and j atoms */
 921             qq10             = _mm_mul_pd(iq1,jq0);
 922
 923             /* REACTION-FIELD ELECTROSTATICS */
 924             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 925
 926             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 927
 928             fscal            = felec;
 929
 930             fscal            = _mm_and_pd(fscal,cutoff_mask);
 931
 932             /* Update vectorial force */
 933             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 934             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 935             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 936
 937             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 938             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 939             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 940
 941             }
 942
 943             /**************************
 944              * CALCULATE INTERACTIONS *
 945              **************************/
 946
 947             if (gmx_mm_any_lt(rsq20,rcutoff2))
 948             {
 949
 950             /* Compute parameters for interactions between i and j atoms */
 951             qq20             = _mm_mul_pd(iq2,jq0);
 952
 953             /* REACTION-FIELD ELECTROSTATICS */
 954             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 955
 956             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 957
 958             fscal            = felec;
 959
 960             fscal            = _mm_and_pd(fscal,cutoff_mask);
 961
 962             /* Update vectorial force */
 963             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 964             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 965             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 966
 967             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 968             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 969             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 970
 971             }
 972
 973             /**************************
 974              * CALCULATE INTERACTIONS *
 975              **************************/
 976
 977             if (gmx_mm_any_lt(rsq30,rcutoff2))
 978             {
 979
 980             /* Compute parameters for interactions between i and j atoms */
 981             qq30             = _mm_mul_pd(iq3,jq0);
 982
 983             /* REACTION-FIELD ELECTROSTATICS */
 984             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
 985
 986             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 987
 988             fscal            = felec;
 989
 990             fscal            = _mm_and_pd(fscal,cutoff_mask);
 991
 992             /* Update vectorial force */
 993             fix3             = _mm_macc_pd(dx30,fscal,fix3);
 994             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
 995             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
 996
 997             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
 998             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
 999             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
1000
1001             }
1002
1003             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1004
1005             /* Inner loop uses 153 flops */
1006         }
1007
1008         if(jidx<j_index_end)
1009         {
1010
1011             jnrA             = jjnr[jidx];
1012             j_coord_offsetA  = DIM*jnrA;
1013
1014             /* load j atom coordinates */
1015             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1016                                               &jx0,&jy0,&jz0);
1017
1018             /* Calculate displacement vector */
1019             dx00             = _mm_sub_pd(ix0,jx0);
1020             dy00             = _mm_sub_pd(iy0,jy0);
1021             dz00             = _mm_sub_pd(iz0,jz0);
1022             dx10             = _mm_sub_pd(ix1,jx0);
1023             dy10             = _mm_sub_pd(iy1,jy0);
1024             dz10             = _mm_sub_pd(iz1,jz0);
1025             dx20             = _mm_sub_pd(ix2,jx0);
1026             dy20             = _mm_sub_pd(iy2,jy0);
1027             dz20             = _mm_sub_pd(iz2,jz0);
1028             dx30             = _mm_sub_pd(ix3,jx0);
1029             dy30             = _mm_sub_pd(iy3,jy0);
1030             dz30             = _mm_sub_pd(iz3,jz0);
1031
1032             /* Calculate squared distance and things based on it */
1033             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1034             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1035             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1036             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1037
1038             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1039             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1040             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1041             rinv30           = gmx_mm_invsqrt_pd(rsq30);
1042
1043             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1044             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1045             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
1046
1047             /* Load parameters for j particles */
1048             jq0              = _mm_load_sd(charge+jnrA+0);
1049             vdwjidx0A        = 2*vdwtype[jnrA+0];
1050
1051             fjx0             = _mm_setzero_pd();
1052             fjy0             = _mm_setzero_pd();
1053             fjz0             = _mm_setzero_pd();
1054
1055             /**************************
1056              * CALCULATE INTERACTIONS *
1057              **************************/
1058
1059             r00              = _mm_mul_pd(rsq00,rinv00);
1060
1061             /* Compute parameters for interactions between i and j atoms */
1062             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1063
1064             /* Calculate table index by multiplying r with table scale and truncate to integer */
1065             rt               = _mm_mul_pd(r00,vftabscale);
1066             vfitab           = _mm_cvttpd_epi32(rt);
1067 #ifdef __XOP__
1068             vfeps            = _mm_frcz_pd(rt);
1069 #else
1070             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1071 #endif
1072             twovfeps         = _mm_add_pd(vfeps,vfeps);
1073             vfitab           = _mm_slli_epi32(vfitab,3);
1074
1075             /* CUBIC SPLINE TABLE DISPERSION */
1076             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1077             F                = _mm_setzero_pd();
1078             GMX_MM_TRANSPOSE2_PD(Y,F);
1079             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1080             H                = _mm_setzero_pd();
1081             GMX_MM_TRANSPOSE2_PD(G,H);
1082             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1083             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1084             fvdw6            = _mm_mul_pd(c6_00,FF);
1085
1086             /* CUBIC SPLINE TABLE REPULSION */
1087             vfitab           = _mm_add_epi32(vfitab,ifour);
1088             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1089             F                = _mm_setzero_pd();
1090             GMX_MM_TRANSPOSE2_PD(Y,F);
1091             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1092             H                = _mm_setzero_pd();
1093             GMX_MM_TRANSPOSE2_PD(G,H);
1094             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1095             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1096             fvdw12           = _mm_mul_pd(c12_00,FF);
1097             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1098
1099             fscal            = fvdw;
1100
1101             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1102
1103             /* Update vectorial force */
1104             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1105             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1106             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1107
1108             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1109             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1110             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1111
1112             /**************************
1113              * CALCULATE INTERACTIONS *
1114              **************************/
1115
1116             if (gmx_mm_any_lt(rsq10,rcutoff2))
1117             {
1118
1119             /* Compute parameters for interactions between i and j atoms */
1120             qq10             = _mm_mul_pd(iq1,jq0);
1121
1122             /* REACTION-FIELD ELECTROSTATICS */
1123             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1124
1125             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1126
1127             fscal            = felec;
1128
1129             fscal            = _mm_and_pd(fscal,cutoff_mask);
1130
1131             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1132
1133             /* Update vectorial force */
1134             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1135             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1136             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1137
1138             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1139             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1140             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1141
1142             }
1143
1144             /**************************
1145              * CALCULATE INTERACTIONS *
1146              **************************/
1147
1148             if (gmx_mm_any_lt(rsq20,rcutoff2))
1149             {
1150
1151             /* Compute parameters for interactions between i and j atoms */
1152             qq20             = _mm_mul_pd(iq2,jq0);
1153
1154             /* REACTION-FIELD ELECTROSTATICS */
1155             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1156
1157             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1158
1159             fscal            = felec;
1160
1161             fscal            = _mm_and_pd(fscal,cutoff_mask);
1162
1163             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1164
1165             /* Update vectorial force */
1166             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1167             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1168             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1169
1170             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1171             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1172             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1173
1174             }
1175
1176             /**************************
1177              * CALCULATE INTERACTIONS *
1178              **************************/
1179
1180             if (gmx_mm_any_lt(rsq30,rcutoff2))
1181             {
1182
1183             /* Compute parameters for interactions between i and j atoms */
1184             qq30             = _mm_mul_pd(iq3,jq0);
1185
1186             /* REACTION-FIELD ELECTROSTATICS */
1187             felec            = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
1188
1189             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1190
1191             fscal            = felec;
1192
1193             fscal            = _mm_and_pd(fscal,cutoff_mask);
1194
1195             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1196
1197             /* Update vectorial force */
1198             fix3             = _mm_macc_pd(dx30,fscal,fix3);
1199             fiy3             = _mm_macc_pd(dy30,fscal,fiy3);
1200             fiz3             = _mm_macc_pd(dz30,fscal,fiz3);
1201
1202             fjx0             = _mm_macc_pd(dx30,fscal,fjx0);
1203             fjy0             = _mm_macc_pd(dy30,fscal,fjy0);
1204             fjz0             = _mm_macc_pd(dz30,fscal,fjz0);
1205
1206             }
1207
1208             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1209
1210             /* Inner loop uses 153 flops */
1211         }
1212
1213         /* End of innermost loop */
1214
1215         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1216                                               f+i_coord_offset,fshift+i_shift_offset);
1217
1218         /* Increment number of inner iterations */
1219         inneriter                  += j_index_end - j_index_start;
1220
1221         /* Outer loop uses 24 flops */
1222     }
1223
1224     /* Increment number of outer iterations */
1225     outeriter        += nri;
1226
1227     /* Update outer/inner flops */
1228
1229     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*153);
1230 }