src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRF_VdwCSTab_GeomP1P1_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_double.h"
  48 #include "kernelutil_x86_sse2_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomP1P1_VF_sse2_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_VF_sse2_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwjidx0A,vdwjidx0B;
  83     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  84     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  86     real             *charge;
  87     int              nvdwtype;
  88     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  89     int              *vdwtype;
  90     real             *vdwparam;
  91     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  92     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  93     __m128i          vfitab;
  94     __m128i          ifour       = _mm_set1_epi32(4);
  95     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  96     real             *vftab;
  97     __m128d          dummy_mask,cutoff_mask;
  98     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  99     __m128d          one     = _mm_set1_pd(1.0);
 100     __m128d          two     = _mm_set1_pd(2.0);
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     facel            = _mm_set1_pd(fr->epsfac);
 113     charge           = mdatoms->chargeA;
 114     krf              = _mm_set1_pd(fr->ic->k_rf);
 115     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 116     crf              = _mm_set1_pd(fr->ic->c_rf);
 117     nvdwtype         = fr->ntype;
 118     vdwparam         = fr->nbfp;
 119     vdwtype          = mdatoms->typeA;
 120
 121     vftab            = kernel_data->table_vdw->data;
 122     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 123
 124     /* Avoid stupid compiler warnings */
 125     jnrA = jnrB = 0;
 126     j_coord_offsetA = 0;
 127     j_coord_offsetB = 0;
 128
 129     outeriter        = 0;
 130     inneriter        = 0;
 131
 132     /* Start outer loop over neighborlists */
 133     for(iidx=0; iidx<nri; iidx++)
 134     {
 135         /* Load shift vector for this list */
 136         i_shift_offset   = DIM*shiftidx[iidx];
 137
 138         /* Load limits for loop over neighbors */
 139         j_index_start    = jindex[iidx];
 140         j_index_end      = jindex[iidx+1];
 141
 142         /* Get outer coordinate index */
 143         inr              = iinr[iidx];
 144         i_coord_offset   = DIM*inr;
 145
 146         /* Load i particle coords and add shift vector */
 147         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 148
 149         fix0             = _mm_setzero_pd();
 150         fiy0             = _mm_setzero_pd();
 151         fiz0             = _mm_setzero_pd();
 152
 153         /* Load parameters for i particles */
 154         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 155         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 156
 157         /* Reset potential sums */
 158         velecsum         = _mm_setzero_pd();
 159         vvdwsum          = _mm_setzero_pd();
 160
 161         /* Start inner kernel loop */
 162         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 163         {
 164
 165             /* Get j neighbor index, and coordinate index */
 166             jnrA             = jjnr[jidx];
 167             jnrB             = jjnr[jidx+1];
 168             j_coord_offsetA  = DIM*jnrA;
 169             j_coord_offsetB  = DIM*jnrB;
 170
 171             /* load j atom coordinates */
 172             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 173                                               &jx0,&jy0,&jz0);
 174
 175             /* Calculate displacement vector */
 176             dx00             = _mm_sub_pd(ix0,jx0);
 177             dy00             = _mm_sub_pd(iy0,jy0);
 178             dz00             = _mm_sub_pd(iz0,jz0);
 179
 180             /* Calculate squared distance and things based on it */
 181             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 182
 183             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 184
 185             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 186
 187             /* Load parameters for j particles */
 188             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 189             vdwjidx0A        = 2*vdwtype[jnrA+0];
 190             vdwjidx0B        = 2*vdwtype[jnrB+0];
 191
 192             /**************************
 193              * CALCULATE INTERACTIONS *
 194              **************************/
 195
 196             r00              = _mm_mul_pd(rsq00,rinv00);
 197
 198             /* Compute parameters for interactions between i and j atoms */
 199             qq00             = _mm_mul_pd(iq0,jq0);
 200             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 201                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 202
 203             /* Calculate table index by multiplying r with table scale and truncate to integer */
 204             rt               = _mm_mul_pd(r00,vftabscale);
 205             vfitab           = _mm_cvttpd_epi32(rt);
 206             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 207             vfitab           = _mm_slli_epi32(vfitab,3);
 208
 209             /* REACTION-FIELD ELECTROSTATICS */
 210             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 211             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 212
 213             /* CUBIC SPLINE TABLE DISPERSION */
 214             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 215             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 216             GMX_MM_TRANSPOSE2_PD(Y,F);
 217             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 218             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 219             GMX_MM_TRANSPOSE2_PD(G,H);
 220             Heps             = _mm_mul_pd(vfeps,H);
 221             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 222             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 223             vvdw6            = _mm_mul_pd(c6_00,VV);
 224             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 225             fvdw6            = _mm_mul_pd(c6_00,FF);
 226
 227             /* CUBIC SPLINE TABLE REPULSION */
 228             vfitab           = _mm_add_epi32(vfitab,ifour);
 229             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 230             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 231             GMX_MM_TRANSPOSE2_PD(Y,F);
 232             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 233             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 234             GMX_MM_TRANSPOSE2_PD(G,H);
 235             Heps             = _mm_mul_pd(vfeps,H);
 236             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 237             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 238             vvdw12           = _mm_mul_pd(c12_00,VV);
 239             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 240             fvdw12           = _mm_mul_pd(c12_00,FF);
 241             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 242             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 243
 244             /* Update potential sum for this i atom from the interaction with this j atom. */
 245             velecsum         = _mm_add_pd(velecsum,velec);
 246             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 247
 248             fscal            = _mm_add_pd(felec,fvdw);
 249
 250             /* Calculate temporary vectorial force */
 251             tx               = _mm_mul_pd(fscal,dx00);
 252             ty               = _mm_mul_pd(fscal,dy00);
 253             tz               = _mm_mul_pd(fscal,dz00);
 254
 255             /* Update vectorial force */
 256             fix0             = _mm_add_pd(fix0,tx);
 257             fiy0             = _mm_add_pd(fiy0,ty);
 258             fiz0             = _mm_add_pd(fiz0,tz);
 259
 260             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 261
 262             /* Inner loop uses 67 flops */
 263         }
 264
 265         if(jidx<j_index_end)
 266         {
 267
 268             jnrA             = jjnr[jidx];
 269             j_coord_offsetA  = DIM*jnrA;
 270
 271             /* load j atom coordinates */
 272             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 273                                               &jx0,&jy0,&jz0);
 274
 275             /* Calculate displacement vector */
 276             dx00             = _mm_sub_pd(ix0,jx0);
 277             dy00             = _mm_sub_pd(iy0,jy0);
 278             dz00             = _mm_sub_pd(iz0,jz0);
 279
 280             /* Calculate squared distance and things based on it */
 281             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 282
 283             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 284
 285             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 286
 287             /* Load parameters for j particles */
 288             jq0              = _mm_load_sd(charge+jnrA+0);
 289             vdwjidx0A        = 2*vdwtype[jnrA+0];
 290
 291             /**************************
 292              * CALCULATE INTERACTIONS *
 293              **************************/
 294
 295             r00              = _mm_mul_pd(rsq00,rinv00);
 296
 297             /* Compute parameters for interactions between i and j atoms */
 298             qq00             = _mm_mul_pd(iq0,jq0);
 299             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 300
 301             /* Calculate table index by multiplying r with table scale and truncate to integer */
 302             rt               = _mm_mul_pd(r00,vftabscale);
 303             vfitab           = _mm_cvttpd_epi32(rt);
 304             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 305             vfitab           = _mm_slli_epi32(vfitab,3);
 306
 307             /* REACTION-FIELD ELECTROSTATICS */
 308             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 309             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 310
 311             /* CUBIC SPLINE TABLE DISPERSION */
 312             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 313             F                = _mm_setzero_pd();
 314             GMX_MM_TRANSPOSE2_PD(Y,F);
 315             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 316             H                = _mm_setzero_pd();
 317             GMX_MM_TRANSPOSE2_PD(G,H);
 318             Heps             = _mm_mul_pd(vfeps,H);
 319             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 320             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 321             vvdw6            = _mm_mul_pd(c6_00,VV);
 322             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 323             fvdw6            = _mm_mul_pd(c6_00,FF);
 324
 325             /* CUBIC SPLINE TABLE REPULSION */
 326             vfitab           = _mm_add_epi32(vfitab,ifour);
 327             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 328             F                = _mm_setzero_pd();
 329             GMX_MM_TRANSPOSE2_PD(Y,F);
 330             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 331             H                = _mm_setzero_pd();
 332             GMX_MM_TRANSPOSE2_PD(G,H);
 333             Heps             = _mm_mul_pd(vfeps,H);
 334             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 335             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 336             vvdw12           = _mm_mul_pd(c12_00,VV);
 337             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 338             fvdw12           = _mm_mul_pd(c12_00,FF);
 339             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 340             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 341
 342             /* Update potential sum for this i atom from the interaction with this j atom. */
 343             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 344             velecsum         = _mm_add_pd(velecsum,velec);
 345             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 346             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 347
 348             fscal            = _mm_add_pd(felec,fvdw);
 349
 350             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 351
 352             /* Calculate temporary vectorial force */
 353             tx               = _mm_mul_pd(fscal,dx00);
 354             ty               = _mm_mul_pd(fscal,dy00);
 355             tz               = _mm_mul_pd(fscal,dz00);
 356
 357             /* Update vectorial force */
 358             fix0             = _mm_add_pd(fix0,tx);
 359             fiy0             = _mm_add_pd(fiy0,ty);
 360             fiz0             = _mm_add_pd(fiz0,tz);
 361
 362             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 363
 364             /* Inner loop uses 67 flops */
 365         }
 366
 367         /* End of innermost loop */
 368
 369         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 370                                               f+i_coord_offset,fshift+i_shift_offset);
 371
 372         ggid                        = gid[iidx];
 373         /* Update potential energies */
 374         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 375         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 376
 377         /* Increment number of inner iterations */
 378         inneriter                  += j_index_end - j_index_start;
 379
 380         /* Outer loop uses 9 flops */
 381     }
 382
 383     /* Increment number of outer iterations */
 384     outeriter        += nri;
 385
 386     /* Update outer/inner flops */
 387
 388     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*67);
 389 }
 390 /*
 391  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_sse2_double
 392  * Electrostatics interaction: ReactionField
 393  * VdW interaction:            CubicSplineTable
 394  * Geometry:                   Particle-Particle
 395  * Calculate force/pot:        Force
 396  */
 397 void
 398 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_sse2_double
 399                     (t_nblist                    * gmx_restrict       nlist,
 400                      rvec                        * gmx_restrict          xx,
 401                      rvec                        * gmx_restrict          ff,
 402                      t_forcerec                  * gmx_restrict          fr,
 403                      t_mdatoms                   * gmx_restrict     mdatoms,
 404                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 405                      t_nrnb                      * gmx_restrict        nrnb)
 406 {
 407     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 408      * just 0 for non-waters.
 409      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 410      * jnr indices corresponding to data put in the four positions in the SIMD register.
 411      */
 412     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 413     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 414     int              jnrA,jnrB;
 415     int              j_coord_offsetA,j_coord_offsetB;
 416     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 417     real             rcutoff_scalar;
 418     real             *shiftvec,*fshift,*x,*f;
 419     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 420     int              vdwioffset0;
 421     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 422     int              vdwjidx0A,vdwjidx0B;
 423     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 424     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 425     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 426     real             *charge;
 427     int              nvdwtype;
 428     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 429     int              *vdwtype;
 430     real             *vdwparam;
 431     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 432     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 433     __m128i          vfitab;
 434     __m128i          ifour       = _mm_set1_epi32(4);
 435     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 436     real             *vftab;
 437     __m128d          dummy_mask,cutoff_mask;
 438     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 439     __m128d          one     = _mm_set1_pd(1.0);
 440     __m128d          two     = _mm_set1_pd(2.0);
 441     x                = xx[0];
 442     f                = ff[0];
 443
 444     nri              = nlist->nri;
 445     iinr             = nlist->iinr;
 446     jindex           = nlist->jindex;
 447     jjnr             = nlist->jjnr;
 448     shiftidx         = nlist->shift;
 449     gid              = nlist->gid;
 450     shiftvec         = fr->shift_vec[0];
 451     fshift           = fr->fshift[0];
 452     facel            = _mm_set1_pd(fr->epsfac);
 453     charge           = mdatoms->chargeA;
 454     krf              = _mm_set1_pd(fr->ic->k_rf);
 455     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 456     crf              = _mm_set1_pd(fr->ic->c_rf);
 457     nvdwtype         = fr->ntype;
 458     vdwparam         = fr->nbfp;
 459     vdwtype          = mdatoms->typeA;
 460
 461     vftab            = kernel_data->table_vdw->data;
 462     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 463
 464     /* Avoid stupid compiler warnings */
 465     jnrA = jnrB = 0;
 466     j_coord_offsetA = 0;
 467     j_coord_offsetB = 0;
 468
 469     outeriter        = 0;
 470     inneriter        = 0;
 471
 472     /* Start outer loop over neighborlists */
 473     for(iidx=0; iidx<nri; iidx++)
 474     {
 475         /* Load shift vector for this list */
 476         i_shift_offset   = DIM*shiftidx[iidx];
 477
 478         /* Load limits for loop over neighbors */
 479         j_index_start    = jindex[iidx];
 480         j_index_end      = jindex[iidx+1];
 481
 482         /* Get outer coordinate index */
 483         inr              = iinr[iidx];
 484         i_coord_offset   = DIM*inr;
 485
 486         /* Load i particle coords and add shift vector */
 487         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 488
 489         fix0             = _mm_setzero_pd();
 490         fiy0             = _mm_setzero_pd();
 491         fiz0             = _mm_setzero_pd();
 492
 493         /* Load parameters for i particles */
 494         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 495         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 496
 497         /* Start inner kernel loop */
 498         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 499         {
 500
 501             /* Get j neighbor index, and coordinate index */
 502             jnrA             = jjnr[jidx];
 503             jnrB             = jjnr[jidx+1];
 504             j_coord_offsetA  = DIM*jnrA;
 505             j_coord_offsetB  = DIM*jnrB;
 506
 507             /* load j atom coordinates */
 508             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 509                                               &jx0,&jy0,&jz0);
 510
 511             /* Calculate displacement vector */
 512             dx00             = _mm_sub_pd(ix0,jx0);
 513             dy00             = _mm_sub_pd(iy0,jy0);
 514             dz00             = _mm_sub_pd(iz0,jz0);
 515
 516             /* Calculate squared distance and things based on it */
 517             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 518
 519             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 520
 521             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 522
 523             /* Load parameters for j particles */
 524             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 525             vdwjidx0A        = 2*vdwtype[jnrA+0];
 526             vdwjidx0B        = 2*vdwtype[jnrB+0];
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             r00              = _mm_mul_pd(rsq00,rinv00);
 533
 534             /* Compute parameters for interactions between i and j atoms */
 535             qq00             = _mm_mul_pd(iq0,jq0);
 536             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 537                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 538
 539             /* Calculate table index by multiplying r with table scale and truncate to integer */
 540             rt               = _mm_mul_pd(r00,vftabscale);
 541             vfitab           = _mm_cvttpd_epi32(rt);
 542             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 543             vfitab           = _mm_slli_epi32(vfitab,3);
 544
 545             /* REACTION-FIELD ELECTROSTATICS */
 546             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 547
 548             /* CUBIC SPLINE TABLE DISPERSION */
 549             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 550             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 551             GMX_MM_TRANSPOSE2_PD(Y,F);
 552             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 553             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 554             GMX_MM_TRANSPOSE2_PD(G,H);
 555             Heps             = _mm_mul_pd(vfeps,H);
 556             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 557             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 558             fvdw6            = _mm_mul_pd(c6_00,FF);
 559
 560             /* CUBIC SPLINE TABLE REPULSION */
 561             vfitab           = _mm_add_epi32(vfitab,ifour);
 562             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 563             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 564             GMX_MM_TRANSPOSE2_PD(Y,F);
 565             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 566             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 567             GMX_MM_TRANSPOSE2_PD(G,H);
 568             Heps             = _mm_mul_pd(vfeps,H);
 569             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 570             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 571             fvdw12           = _mm_mul_pd(c12_00,FF);
 572             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 573
 574             fscal            = _mm_add_pd(felec,fvdw);
 575
 576             /* Calculate temporary vectorial force */
 577             tx               = _mm_mul_pd(fscal,dx00);
 578             ty               = _mm_mul_pd(fscal,dy00);
 579             tz               = _mm_mul_pd(fscal,dz00);
 580
 581             /* Update vectorial force */
 582             fix0             = _mm_add_pd(fix0,tx);
 583             fiy0             = _mm_add_pd(fiy0,ty);
 584             fiz0             = _mm_add_pd(fiz0,tz);
 585
 586             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 587
 588             /* Inner loop uses 54 flops */
 589         }
 590
 591         if(jidx<j_index_end)
 592         {
 593
 594             jnrA             = jjnr[jidx];
 595             j_coord_offsetA  = DIM*jnrA;
 596
 597             /* load j atom coordinates */
 598             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 599                                               &jx0,&jy0,&jz0);
 600
 601             /* Calculate displacement vector */
 602             dx00             = _mm_sub_pd(ix0,jx0);
 603             dy00             = _mm_sub_pd(iy0,jy0);
 604             dz00             = _mm_sub_pd(iz0,jz0);
 605
 606             /* Calculate squared distance and things based on it */
 607             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 608
 609             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 610
 611             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 612
 613             /* Load parameters for j particles */
 614             jq0              = _mm_load_sd(charge+jnrA+0);
 615             vdwjidx0A        = 2*vdwtype[jnrA+0];
 616
 617             /**************************
 618              * CALCULATE INTERACTIONS *
 619              **************************/
 620
 621             r00              = _mm_mul_pd(rsq00,rinv00);
 622
 623             /* Compute parameters for interactions between i and j atoms */
 624             qq00             = _mm_mul_pd(iq0,jq0);
 625             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 626
 627             /* Calculate table index by multiplying r with table scale and truncate to integer */
 628             rt               = _mm_mul_pd(r00,vftabscale);
 629             vfitab           = _mm_cvttpd_epi32(rt);
 630             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 631             vfitab           = _mm_slli_epi32(vfitab,3);
 632
 633             /* REACTION-FIELD ELECTROSTATICS */
 634             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 635
 636             /* CUBIC SPLINE TABLE DISPERSION */
 637             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 638             F                = _mm_setzero_pd();
 639             GMX_MM_TRANSPOSE2_PD(Y,F);
 640             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 641             H                = _mm_setzero_pd();
 642             GMX_MM_TRANSPOSE2_PD(G,H);
 643             Heps             = _mm_mul_pd(vfeps,H);
 644             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 645             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 646             fvdw6            = _mm_mul_pd(c6_00,FF);
 647
 648             /* CUBIC SPLINE TABLE REPULSION */
 649             vfitab           = _mm_add_epi32(vfitab,ifour);
 650             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 651             F                = _mm_setzero_pd();
 652             GMX_MM_TRANSPOSE2_PD(Y,F);
 653             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 654             H                = _mm_setzero_pd();
 655             GMX_MM_TRANSPOSE2_PD(G,H);
 656             Heps             = _mm_mul_pd(vfeps,H);
 657             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 658             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 659             fvdw12           = _mm_mul_pd(c12_00,FF);
 660             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 661
 662             fscal            = _mm_add_pd(felec,fvdw);
 663
 664             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 665
 666             /* Calculate temporary vectorial force */
 667             tx               = _mm_mul_pd(fscal,dx00);
 668             ty               = _mm_mul_pd(fscal,dy00);
 669             tz               = _mm_mul_pd(fscal,dz00);
 670
 671             /* Update vectorial force */
 672             fix0             = _mm_add_pd(fix0,tx);
 673             fiy0             = _mm_add_pd(fiy0,ty);
 674             fiz0             = _mm_add_pd(fiz0,tz);
 675
 676             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 677
 678             /* Inner loop uses 54 flops */
 679         }
 680
 681         /* End of innermost loop */
 682
 683         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 684                                               f+i_coord_offset,fshift+i_shift_offset);
 685
 686         /* Increment number of inner iterations */
 687         inneriter                  += j_index_end - j_index_start;
 688
 689         /* Outer loop uses 7 flops */
 690     }
 691
 692     /* Increment number of outer iterations */
 693     outeriter        += nri;
 694
 695     /* Update outer/inner flops */
 696
 697     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*54);
 698 }