src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_sse4_1_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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_VF_sse4_1_double
  52  * Electrostatics interaction: CubicSplineTable
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_VF_sse4_1_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     nvdwtype         = fr->ntype;
 115     vdwparam         = fr->nbfp;
 116     vdwtype          = mdatoms->typeA;
 117
 118     vftab            = kernel_data->table_elec_vdw->data;
 119     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
 120
 121     /* Avoid stupid compiler warnings */
 122     jnrA = jnrB = 0;
 123     j_coord_offsetA = 0;
 124     j_coord_offsetB = 0;
 125
 126     outeriter        = 0;
 127     inneriter        = 0;
 128
 129     /* Start outer loop over neighborlists */
 130     for(iidx=0; iidx<nri; iidx++)
 131     {
 132         /* Load shift vector for this list */
 133         i_shift_offset   = DIM*shiftidx[iidx];
 134
 135         /* Load limits for loop over neighbors */
 136         j_index_start    = jindex[iidx];
 137         j_index_end      = jindex[iidx+1];
 138
 139         /* Get outer coordinate index */
 140         inr              = iinr[iidx];
 141         i_coord_offset   = DIM*inr;
 142
 143         /* Load i particle coords and add shift vector */
 144         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 145
 146         fix0             = _mm_setzero_pd();
 147         fiy0             = _mm_setzero_pd();
 148         fiz0             = _mm_setzero_pd();
 149
 150         /* Load parameters for i particles */
 151         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 152         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 153
 154         /* Reset potential sums */
 155         velecsum         = _mm_setzero_pd();
 156         vvdwsum          = _mm_setzero_pd();
 157
 158         /* Start inner kernel loop */
 159         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 160         {
 161
 162             /* Get j neighbor index, and coordinate index */
 163             jnrA             = jjnr[jidx];
 164             jnrB             = jjnr[jidx+1];
 165             j_coord_offsetA  = DIM*jnrA;
 166             j_coord_offsetB  = DIM*jnrB;
 167
 168             /* load j atom coordinates */
 169             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 170                                               &jx0,&jy0,&jz0);
 171
 172             /* Calculate displacement vector */
 173             dx00             = _mm_sub_pd(ix0,jx0);
 174             dy00             = _mm_sub_pd(iy0,jy0);
 175             dz00             = _mm_sub_pd(iz0,jz0);
 176
 177             /* Calculate squared distance and things based on it */
 178             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 179
 180             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 181
 182             /* Load parameters for j particles */
 183             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 184             vdwjidx0A        = 2*vdwtype[jnrA+0];
 185             vdwjidx0B        = 2*vdwtype[jnrB+0];
 186
 187             /**************************
 188              * CALCULATE INTERACTIONS *
 189              **************************/
 190
 191             r00              = _mm_mul_pd(rsq00,rinv00);
 192
 193             /* Compute parameters for interactions between i and j atoms */
 194             qq00             = _mm_mul_pd(iq0,jq0);
 195             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 196                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 197
 198             /* Calculate table index by multiplying r with table scale and truncate to integer */
 199             rt               = _mm_mul_pd(r00,vftabscale);
 200             vfitab           = _mm_cvttpd_epi32(rt);
 201             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 202             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 203
 204             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 205             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 206             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 207             GMX_MM_TRANSPOSE2_PD(Y,F);
 208             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 209             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 210             GMX_MM_TRANSPOSE2_PD(G,H);
 211             Heps             = _mm_mul_pd(vfeps,H);
 212             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 213             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 214             velec            = _mm_mul_pd(qq00,VV);
 215             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 216             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 217
 218             /* CUBIC SPLINE TABLE DISPERSION */
 219             vfitab           = _mm_add_epi32(vfitab,ifour);
 220             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 221             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 222             GMX_MM_TRANSPOSE2_PD(Y,F);
 223             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 224             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 225             GMX_MM_TRANSPOSE2_PD(G,H);
 226             Heps             = _mm_mul_pd(vfeps,H);
 227             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 228             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 229             vvdw6            = _mm_mul_pd(c6_00,VV);
 230             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 231             fvdw6            = _mm_mul_pd(c6_00,FF);
 232
 233             /* CUBIC SPLINE TABLE REPULSION */
 234             vfitab           = _mm_add_epi32(vfitab,ifour);
 235             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 236             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 237             GMX_MM_TRANSPOSE2_PD(Y,F);
 238             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 239             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 240             GMX_MM_TRANSPOSE2_PD(G,H);
 241             Heps             = _mm_mul_pd(vfeps,H);
 242             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 243             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 244             vvdw12           = _mm_mul_pd(c12_00,VV);
 245             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 246             fvdw12           = _mm_mul_pd(c12_00,FF);
 247             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 248             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 249
 250             /* Update potential sum for this i atom from the interaction with this j atom. */
 251             velecsum         = _mm_add_pd(velecsum,velec);
 252             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 253
 254             fscal            = _mm_add_pd(felec,fvdw);
 255
 256             /* Calculate temporary vectorial force */
 257             tx               = _mm_mul_pd(fscal,dx00);
 258             ty               = _mm_mul_pd(fscal,dy00);
 259             tz               = _mm_mul_pd(fscal,dz00);
 260
 261             /* Update vectorial force */
 262             fix0             = _mm_add_pd(fix0,tx);
 263             fiy0             = _mm_add_pd(fiy0,ty);
 264             fiz0             = _mm_add_pd(fiz0,tz);
 265
 266             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 267
 268             /* Inner loop uses 73 flops */
 269         }
 270
 271         if(jidx<j_index_end)
 272         {
 273
 274             jnrA             = jjnr[jidx];
 275             j_coord_offsetA  = DIM*jnrA;
 276
 277             /* load j atom coordinates */
 278             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 279                                               &jx0,&jy0,&jz0);
 280
 281             /* Calculate displacement vector */
 282             dx00             = _mm_sub_pd(ix0,jx0);
 283             dy00             = _mm_sub_pd(iy0,jy0);
 284             dz00             = _mm_sub_pd(iz0,jz0);
 285
 286             /* Calculate squared distance and things based on it */
 287             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 288
 289             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 290
 291             /* Load parameters for j particles */
 292             jq0              = _mm_load_sd(charge+jnrA+0);
 293             vdwjidx0A        = 2*vdwtype[jnrA+0];
 294
 295             /**************************
 296              * CALCULATE INTERACTIONS *
 297              **************************/
 298
 299             r00              = _mm_mul_pd(rsq00,rinv00);
 300
 301             /* Compute parameters for interactions between i and j atoms */
 302             qq00             = _mm_mul_pd(iq0,jq0);
 303             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 304
 305             /* Calculate table index by multiplying r with table scale and truncate to integer */
 306             rt               = _mm_mul_pd(r00,vftabscale);
 307             vfitab           = _mm_cvttpd_epi32(rt);
 308             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 309             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 310
 311             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 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             velec            = _mm_mul_pd(qq00,VV);
 322             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 323             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 324
 325             /* CUBIC SPLINE TABLE DISPERSION */
 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             vvdw6            = _mm_mul_pd(c6_00,VV);
 337             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 338             fvdw6            = _mm_mul_pd(c6_00,FF);
 339
 340             /* CUBIC SPLINE TABLE REPULSION */
 341             vfitab           = _mm_add_epi32(vfitab,ifour);
 342             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 343             F                = _mm_setzero_pd();
 344             GMX_MM_TRANSPOSE2_PD(Y,F);
 345             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 346             H                = _mm_setzero_pd();
 347             GMX_MM_TRANSPOSE2_PD(G,H);
 348             Heps             = _mm_mul_pd(vfeps,H);
 349             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 350             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 351             vvdw12           = _mm_mul_pd(c12_00,VV);
 352             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 353             fvdw12           = _mm_mul_pd(c12_00,FF);
 354             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 355             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 356
 357             /* Update potential sum for this i atom from the interaction with this j atom. */
 358             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 359             velecsum         = _mm_add_pd(velecsum,velec);
 360             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 361             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 362
 363             fscal            = _mm_add_pd(felec,fvdw);
 364
 365             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = _mm_mul_pd(fscal,dx00);
 369             ty               = _mm_mul_pd(fscal,dy00);
 370             tz               = _mm_mul_pd(fscal,dz00);
 371
 372             /* Update vectorial force */
 373             fix0             = _mm_add_pd(fix0,tx);
 374             fiy0             = _mm_add_pd(fiy0,ty);
 375             fiz0             = _mm_add_pd(fiz0,tz);
 376
 377             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 378
 379             /* Inner loop uses 73 flops */
 380         }
 381
 382         /* End of innermost loop */
 383
 384         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 385                                               f+i_coord_offset,fshift+i_shift_offset);
 386
 387         ggid                        = gid[iidx];
 388         /* Update potential energies */
 389         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 390         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 391
 392         /* Increment number of inner iterations */
 393         inneriter                  += j_index_end - j_index_start;
 394
 395         /* Outer loop uses 9 flops */
 396     }
 397
 398     /* Increment number of outer iterations */
 399     outeriter        += nri;
 400
 401     /* Update outer/inner flops */
 402
 403     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
 404 }
 405 /*
 406  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_sse4_1_double
 407  * Electrostatics interaction: CubicSplineTable
 408  * VdW interaction:            CubicSplineTable
 409  * Geometry:                   Particle-Particle
 410  * Calculate force/pot:        Force
 411  */
 412 void
 413 nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_sse4_1_double
 414                     (t_nblist                    * gmx_restrict       nlist,
 415                      rvec                        * gmx_restrict          xx,
 416                      rvec                        * gmx_restrict          ff,
 417                      t_forcerec                  * gmx_restrict          fr,
 418                      t_mdatoms                   * gmx_restrict     mdatoms,
 419                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 420                      t_nrnb                      * gmx_restrict        nrnb)
 421 {
 422     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 423      * just 0 for non-waters.
 424      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 425      * jnr indices corresponding to data put in the four positions in the SIMD register.
 426      */
 427     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 428     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 429     int              jnrA,jnrB;
 430     int              j_coord_offsetA,j_coord_offsetB;
 431     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 432     real             rcutoff_scalar;
 433     real             *shiftvec,*fshift,*x,*f;
 434     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 435     int              vdwioffset0;
 436     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 437     int              vdwjidx0A,vdwjidx0B;
 438     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 439     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 440     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 441     real             *charge;
 442     int              nvdwtype;
 443     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 444     int              *vdwtype;
 445     real             *vdwparam;
 446     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 447     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 448     __m128i          vfitab;
 449     __m128i          ifour       = _mm_set1_epi32(4);
 450     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 451     real             *vftab;
 452     __m128d          dummy_mask,cutoff_mask;
 453     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 454     __m128d          one     = _mm_set1_pd(1.0);
 455     __m128d          two     = _mm_set1_pd(2.0);
 456     x                = xx[0];
 457     f                = ff[0];
 458
 459     nri              = nlist->nri;
 460     iinr             = nlist->iinr;
 461     jindex           = nlist->jindex;
 462     jjnr             = nlist->jjnr;
 463     shiftidx         = nlist->shift;
 464     gid              = nlist->gid;
 465     shiftvec         = fr->shift_vec[0];
 466     fshift           = fr->fshift[0];
 467     facel            = _mm_set1_pd(fr->epsfac);
 468     charge           = mdatoms->chargeA;
 469     nvdwtype         = fr->ntype;
 470     vdwparam         = fr->nbfp;
 471     vdwtype          = mdatoms->typeA;
 472
 473     vftab            = kernel_data->table_elec_vdw->data;
 474     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
 475
 476     /* Avoid stupid compiler warnings */
 477     jnrA = jnrB = 0;
 478     j_coord_offsetA = 0;
 479     j_coord_offsetB = 0;
 480
 481     outeriter        = 0;
 482     inneriter        = 0;
 483
 484     /* Start outer loop over neighborlists */
 485     for(iidx=0; iidx<nri; iidx++)
 486     {
 487         /* Load shift vector for this list */
 488         i_shift_offset   = DIM*shiftidx[iidx];
 489
 490         /* Load limits for loop over neighbors */
 491         j_index_start    = jindex[iidx];
 492         j_index_end      = jindex[iidx+1];
 493
 494         /* Get outer coordinate index */
 495         inr              = iinr[iidx];
 496         i_coord_offset   = DIM*inr;
 497
 498         /* Load i particle coords and add shift vector */
 499         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 500
 501         fix0             = _mm_setzero_pd();
 502         fiy0             = _mm_setzero_pd();
 503         fiz0             = _mm_setzero_pd();
 504
 505         /* Load parameters for i particles */
 506         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 507         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 508
 509         /* Start inner kernel loop */
 510         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 511         {
 512
 513             /* Get j neighbor index, and coordinate index */
 514             jnrA             = jjnr[jidx];
 515             jnrB             = jjnr[jidx+1];
 516             j_coord_offsetA  = DIM*jnrA;
 517             j_coord_offsetB  = DIM*jnrB;
 518
 519             /* load j atom coordinates */
 520             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 521                                               &jx0,&jy0,&jz0);
 522
 523             /* Calculate displacement vector */
 524             dx00             = _mm_sub_pd(ix0,jx0);
 525             dy00             = _mm_sub_pd(iy0,jy0);
 526             dz00             = _mm_sub_pd(iz0,jz0);
 527
 528             /* Calculate squared distance and things based on it */
 529             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 530
 531             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 532
 533             /* Load parameters for j particles */
 534             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 535             vdwjidx0A        = 2*vdwtype[jnrA+0];
 536             vdwjidx0B        = 2*vdwtype[jnrB+0];
 537
 538             /**************************
 539              * CALCULATE INTERACTIONS *
 540              **************************/
 541
 542             r00              = _mm_mul_pd(rsq00,rinv00);
 543
 544             /* Compute parameters for interactions between i and j atoms */
 545             qq00             = _mm_mul_pd(iq0,jq0);
 546             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 547                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 548
 549             /* Calculate table index by multiplying r with table scale and truncate to integer */
 550             rt               = _mm_mul_pd(r00,vftabscale);
 551             vfitab           = _mm_cvttpd_epi32(rt);
 552             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 553             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 554
 555             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 556             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 557             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 558             GMX_MM_TRANSPOSE2_PD(Y,F);
 559             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 560             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 561             GMX_MM_TRANSPOSE2_PD(G,H);
 562             Heps             = _mm_mul_pd(vfeps,H);
 563             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 564             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 565             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 566
 567             /* CUBIC SPLINE TABLE DISPERSION */
 568             vfitab           = _mm_add_epi32(vfitab,ifour);
 569             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 570             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 571             GMX_MM_TRANSPOSE2_PD(Y,F);
 572             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 573             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 574             GMX_MM_TRANSPOSE2_PD(G,H);
 575             Heps             = _mm_mul_pd(vfeps,H);
 576             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 577             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 578             fvdw6            = _mm_mul_pd(c6_00,FF);
 579
 580             /* CUBIC SPLINE TABLE REPULSION */
 581             vfitab           = _mm_add_epi32(vfitab,ifour);
 582             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 583             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 584             GMX_MM_TRANSPOSE2_PD(Y,F);
 585             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 586             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 587             GMX_MM_TRANSPOSE2_PD(G,H);
 588             Heps             = _mm_mul_pd(vfeps,H);
 589             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 590             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 591             fvdw12           = _mm_mul_pd(c12_00,FF);
 592             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 593
 594             fscal            = _mm_add_pd(felec,fvdw);
 595
 596             /* Calculate temporary vectorial force */
 597             tx               = _mm_mul_pd(fscal,dx00);
 598             ty               = _mm_mul_pd(fscal,dy00);
 599             tz               = _mm_mul_pd(fscal,dz00);
 600
 601             /* Update vectorial force */
 602             fix0             = _mm_add_pd(fix0,tx);
 603             fiy0             = _mm_add_pd(fiy0,ty);
 604             fiz0             = _mm_add_pd(fiz0,tz);
 605
 606             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 607
 608             /* Inner loop uses 61 flops */
 609         }
 610
 611         if(jidx<j_index_end)
 612         {
 613
 614             jnrA             = jjnr[jidx];
 615             j_coord_offsetA  = DIM*jnrA;
 616
 617             /* load j atom coordinates */
 618             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 619                                               &jx0,&jy0,&jz0);
 620
 621             /* Calculate displacement vector */
 622             dx00             = _mm_sub_pd(ix0,jx0);
 623             dy00             = _mm_sub_pd(iy0,jy0);
 624             dz00             = _mm_sub_pd(iz0,jz0);
 625
 626             /* Calculate squared distance and things based on it */
 627             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 628
 629             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 630
 631             /* Load parameters for j particles */
 632             jq0              = _mm_load_sd(charge+jnrA+0);
 633             vdwjidx0A        = 2*vdwtype[jnrA+0];
 634
 635             /**************************
 636              * CALCULATE INTERACTIONS *
 637              **************************/
 638
 639             r00              = _mm_mul_pd(rsq00,rinv00);
 640
 641             /* Compute parameters for interactions between i and j atoms */
 642             qq00             = _mm_mul_pd(iq0,jq0);
 643             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 644
 645             /* Calculate table index by multiplying r with table scale and truncate to integer */
 646             rt               = _mm_mul_pd(r00,vftabscale);
 647             vfitab           = _mm_cvttpd_epi32(rt);
 648             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 649             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 650
 651             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 652             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 653             F                = _mm_setzero_pd();
 654             GMX_MM_TRANSPOSE2_PD(Y,F);
 655             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 656             H                = _mm_setzero_pd();
 657             GMX_MM_TRANSPOSE2_PD(G,H);
 658             Heps             = _mm_mul_pd(vfeps,H);
 659             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 660             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 661             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 662
 663             /* CUBIC SPLINE TABLE DISPERSION */
 664             vfitab           = _mm_add_epi32(vfitab,ifour);
 665             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 666             F                = _mm_setzero_pd();
 667             GMX_MM_TRANSPOSE2_PD(Y,F);
 668             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 669             H                = _mm_setzero_pd();
 670             GMX_MM_TRANSPOSE2_PD(G,H);
 671             Heps             = _mm_mul_pd(vfeps,H);
 672             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 673             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 674             fvdw6            = _mm_mul_pd(c6_00,FF);
 675
 676             /* CUBIC SPLINE TABLE REPULSION */
 677             vfitab           = _mm_add_epi32(vfitab,ifour);
 678             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 679             F                = _mm_setzero_pd();
 680             GMX_MM_TRANSPOSE2_PD(Y,F);
 681             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 682             H                = _mm_setzero_pd();
 683             GMX_MM_TRANSPOSE2_PD(G,H);
 684             Heps             = _mm_mul_pd(vfeps,H);
 685             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 686             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 687             fvdw12           = _mm_mul_pd(c12_00,FF);
 688             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 689
 690             fscal            = _mm_add_pd(felec,fvdw);
 691
 692             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 693
 694             /* Calculate temporary vectorial force */
 695             tx               = _mm_mul_pd(fscal,dx00);
 696             ty               = _mm_mul_pd(fscal,dy00);
 697             tz               = _mm_mul_pd(fscal,dz00);
 698
 699             /* Update vectorial force */
 700             fix0             = _mm_add_pd(fix0,tx);
 701             fiy0             = _mm_add_pd(fiy0,ty);
 702             fiz0             = _mm_add_pd(fiz0,tz);
 703
 704             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 705
 706             /* Inner loop uses 61 flops */
 707         }
 708
 709         /* End of innermost loop */
 710
 711         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 712                                               f+i_coord_offset,fshift+i_shift_offset);
 713
 714         /* Increment number of inner iterations */
 715         inneriter                  += j_index_end - j_index_start;
 716
 717         /* Outer loop uses 7 flops */
 718     }
 719
 720     /* Increment number of outer iterations */
 721     outeriter        += nri;
 722
 723     /* Update outer/inner flops */
 724
 725     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*61);
 726 }