src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_sse4_1_single.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 sse4_1_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_single.h"
  50 #include "kernelutil_x86_sse4_1_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_sse4_1_single
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_sse4_1_single
  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,C,D refer to j loop unrolling done with SSE, e.g. for the four 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,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  88     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  92     int              nvdwtype;
  93     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  94     int              *vdwtype;
  95     real             *vdwparam;
  96     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  97     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  98     __m128i          vfitab;
  99     __m128i          ifour       = _mm_set1_epi32(4);
 100     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 101     real             *vftab;
 102     __m128           dummy_mask,cutoff_mask;
 103     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 104     __m128           one     = _mm_set1_ps(1.0);
 105     __m128           two     = _mm_set1_ps(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = _mm_set1_ps(fr->epsfac);
 118     charge           = mdatoms->chargeA;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     vftab            = kernel_data->table_vdw->data;
 124     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 125
 126     /* Avoid stupid compiler warnings */
 127     jnrA = jnrB = jnrC = jnrD = 0;
 128     j_coord_offsetA = 0;
 129     j_coord_offsetB = 0;
 130     j_coord_offsetC = 0;
 131     j_coord_offsetD = 0;
 132
 133     outeriter        = 0;
 134     inneriter        = 0;
 135
 136     for(iidx=0;iidx<4*DIM;iidx++)
 137     {
 138         scratch[iidx] = 0.0;
 139     }
 140
 141     /* Start outer loop over neighborlists */
 142     for(iidx=0; iidx<nri; iidx++)
 143     {
 144         /* Load shift vector for this list */
 145         i_shift_offset   = DIM*shiftidx[iidx];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 157
 158         fix0             = _mm_setzero_ps();
 159         fiy0             = _mm_setzero_ps();
 160         fiz0             = _mm_setzero_ps();
 161
 162         /* Load parameters for i particles */
 163         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 164         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 165
 166         /* Reset potential sums */
 167         velecsum         = _mm_setzero_ps();
 168         vvdwsum          = _mm_setzero_ps();
 169
 170         /* Start inner kernel loop */
 171         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 172         {
 173
 174             /* Get j neighbor index, and coordinate index */
 175             jnrA             = jjnr[jidx];
 176             jnrB             = jjnr[jidx+1];
 177             jnrC             = jjnr[jidx+2];
 178             jnrD             = jjnr[jidx+3];
 179             j_coord_offsetA  = DIM*jnrA;
 180             j_coord_offsetB  = DIM*jnrB;
 181             j_coord_offsetC  = DIM*jnrC;
 182             j_coord_offsetD  = DIM*jnrD;
 183
 184             /* load j atom coordinates */
 185             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 186                                               x+j_coord_offsetC,x+j_coord_offsetD,
 187                                               &jx0,&jy0,&jz0);
 188
 189             /* Calculate displacement vector */
 190             dx00             = _mm_sub_ps(ix0,jx0);
 191             dy00             = _mm_sub_ps(iy0,jy0);
 192             dz00             = _mm_sub_ps(iz0,jz0);
 193
 194             /* Calculate squared distance and things based on it */
 195             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 196
 197             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 198
 199             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 200
 201             /* Load parameters for j particles */
 202             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 203                                                               charge+jnrC+0,charge+jnrD+0);
 204             vdwjidx0A        = 2*vdwtype[jnrA+0];
 205             vdwjidx0B        = 2*vdwtype[jnrB+0];
 206             vdwjidx0C        = 2*vdwtype[jnrC+0];
 207             vdwjidx0D        = 2*vdwtype[jnrD+0];
 208
 209             /**************************
 210              * CALCULATE INTERACTIONS *
 211              **************************/
 212
 213             r00              = _mm_mul_ps(rsq00,rinv00);
 214
 215             /* Compute parameters for interactions between i and j atoms */
 216             qq00             = _mm_mul_ps(iq0,jq0);
 217             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 218                                          vdwparam+vdwioffset0+vdwjidx0B,
 219                                          vdwparam+vdwioffset0+vdwjidx0C,
 220                                          vdwparam+vdwioffset0+vdwjidx0D,
 221                                          &c6_00,&c12_00);
 222
 223             /* Calculate table index by multiplying r with table scale and truncate to integer */
 224             rt               = _mm_mul_ps(r00,vftabscale);
 225             vfitab           = _mm_cvttps_epi32(rt);
 226             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 227             vfitab           = _mm_slli_epi32(vfitab,3);
 228
 229             /* COULOMB ELECTROSTATICS */
 230             velec            = _mm_mul_ps(qq00,rinv00);
 231             felec            = _mm_mul_ps(velec,rinvsq00);
 232
 233             /* CUBIC SPLINE TABLE DISPERSION */
 234             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 235             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 236             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 237             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 238             _MM_TRANSPOSE4_PS(Y,F,G,H);
 239             Heps             = _mm_mul_ps(vfeps,H);
 240             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 241             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 242             vvdw6            = _mm_mul_ps(c6_00,VV);
 243             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 244             fvdw6            = _mm_mul_ps(c6_00,FF);
 245
 246             /* CUBIC SPLINE TABLE REPULSION */
 247             vfitab           = _mm_add_epi32(vfitab,ifour);
 248             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 249             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 250             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 251             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 252             _MM_TRANSPOSE4_PS(Y,F,G,H);
 253             Heps             = _mm_mul_ps(vfeps,H);
 254             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 255             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 256             vvdw12           = _mm_mul_ps(c12_00,VV);
 257             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 258             fvdw12           = _mm_mul_ps(c12_00,FF);
 259             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 260             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 261
 262             /* Update potential sum for this i atom from the interaction with this j atom. */
 263             velecsum         = _mm_add_ps(velecsum,velec);
 264             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 265
 266             fscal            = _mm_add_ps(felec,fvdw);
 267
 268             /* Calculate temporary vectorial force */
 269             tx               = _mm_mul_ps(fscal,dx00);
 270             ty               = _mm_mul_ps(fscal,dy00);
 271             tz               = _mm_mul_ps(fscal,dz00);
 272
 273             /* Update vectorial force */
 274             fix0             = _mm_add_ps(fix0,tx);
 275             fiy0             = _mm_add_ps(fiy0,ty);
 276             fiz0             = _mm_add_ps(fiz0,tz);
 277
 278             fjptrA             = f+j_coord_offsetA;
 279             fjptrB             = f+j_coord_offsetB;
 280             fjptrC             = f+j_coord_offsetC;
 281             fjptrD             = f+j_coord_offsetD;
 282             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 283
 284             /* Inner loop uses 63 flops */
 285         }
 286
 287         if(jidx<j_index_end)
 288         {
 289
 290             /* Get j neighbor index, and coordinate index */
 291             jnrlistA         = jjnr[jidx];
 292             jnrlistB         = jjnr[jidx+1];
 293             jnrlistC         = jjnr[jidx+2];
 294             jnrlistD         = jjnr[jidx+3];
 295             /* Sign of each element will be negative for non-real atoms.
 296              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 297              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 298              */
 299             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 300             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 301             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 302             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 303             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 304             j_coord_offsetA  = DIM*jnrA;
 305             j_coord_offsetB  = DIM*jnrB;
 306             j_coord_offsetC  = DIM*jnrC;
 307             j_coord_offsetD  = DIM*jnrD;
 308
 309             /* load j atom coordinates */
 310             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 311                                               x+j_coord_offsetC,x+j_coord_offsetD,
 312                                               &jx0,&jy0,&jz0);
 313
 314             /* Calculate displacement vector */
 315             dx00             = _mm_sub_ps(ix0,jx0);
 316             dy00             = _mm_sub_ps(iy0,jy0);
 317             dz00             = _mm_sub_ps(iz0,jz0);
 318
 319             /* Calculate squared distance and things based on it */
 320             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 321
 322             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 323
 324             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 325
 326             /* Load parameters for j particles */
 327             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 328                                                               charge+jnrC+0,charge+jnrD+0);
 329             vdwjidx0A        = 2*vdwtype[jnrA+0];
 330             vdwjidx0B        = 2*vdwtype[jnrB+0];
 331             vdwjidx0C        = 2*vdwtype[jnrC+0];
 332             vdwjidx0D        = 2*vdwtype[jnrD+0];
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             r00              = _mm_mul_ps(rsq00,rinv00);
 339             r00              = _mm_andnot_ps(dummy_mask,r00);
 340
 341             /* Compute parameters for interactions between i and j atoms */
 342             qq00             = _mm_mul_ps(iq0,jq0);
 343             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 344                                          vdwparam+vdwioffset0+vdwjidx0B,
 345                                          vdwparam+vdwioffset0+vdwjidx0C,
 346                                          vdwparam+vdwioffset0+vdwjidx0D,
 347                                          &c6_00,&c12_00);
 348
 349             /* Calculate table index by multiplying r with table scale and truncate to integer */
 350             rt               = _mm_mul_ps(r00,vftabscale);
 351             vfitab           = _mm_cvttps_epi32(rt);
 352             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 353             vfitab           = _mm_slli_epi32(vfitab,3);
 354
 355             /* COULOMB ELECTROSTATICS */
 356             velec            = _mm_mul_ps(qq00,rinv00);
 357             felec            = _mm_mul_ps(velec,rinvsq00);
 358
 359             /* CUBIC SPLINE TABLE DISPERSION */
 360             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 361             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 362             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 363             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 364             _MM_TRANSPOSE4_PS(Y,F,G,H);
 365             Heps             = _mm_mul_ps(vfeps,H);
 366             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 367             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 368             vvdw6            = _mm_mul_ps(c6_00,VV);
 369             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 370             fvdw6            = _mm_mul_ps(c6_00,FF);
 371
 372             /* CUBIC SPLINE TABLE REPULSION */
 373             vfitab           = _mm_add_epi32(vfitab,ifour);
 374             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 375             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 376             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 377             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 378             _MM_TRANSPOSE4_PS(Y,F,G,H);
 379             Heps             = _mm_mul_ps(vfeps,H);
 380             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 381             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 382             vvdw12           = _mm_mul_ps(c12_00,VV);
 383             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 384             fvdw12           = _mm_mul_ps(c12_00,FF);
 385             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 386             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 387
 388             /* Update potential sum for this i atom from the interaction with this j atom. */
 389             velec            = _mm_andnot_ps(dummy_mask,velec);
 390             velecsum         = _mm_add_ps(velecsum,velec);
 391             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 392             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 393
 394             fscal            = _mm_add_ps(felec,fvdw);
 395
 396             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 397
 398             /* Calculate temporary vectorial force */
 399             tx               = _mm_mul_ps(fscal,dx00);
 400             ty               = _mm_mul_ps(fscal,dy00);
 401             tz               = _mm_mul_ps(fscal,dz00);
 402
 403             /* Update vectorial force */
 404             fix0             = _mm_add_ps(fix0,tx);
 405             fiy0             = _mm_add_ps(fiy0,ty);
 406             fiz0             = _mm_add_ps(fiz0,tz);
 407
 408             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 409             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 410             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 411             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 412             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 413
 414             /* Inner loop uses 64 flops */
 415         }
 416
 417         /* End of innermost loop */
 418
 419         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 420                                               f+i_coord_offset,fshift+i_shift_offset);
 421
 422         ggid                        = gid[iidx];
 423         /* Update potential energies */
 424         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 425         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 426
 427         /* Increment number of inner iterations */
 428         inneriter                  += j_index_end - j_index_start;
 429
 430         /* Outer loop uses 9 flops */
 431     }
 432
 433     /* Increment number of outer iterations */
 434     outeriter        += nri;
 435
 436     /* Update outer/inner flops */
 437
 438     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*64);
 439 }
 440 /*
 441  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_sse4_1_single
 442  * Electrostatics interaction: Coulomb
 443  * VdW interaction:            CubicSplineTable
 444  * Geometry:                   Particle-Particle
 445  * Calculate force/pot:        Force
 446  */
 447 void
 448 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_sse4_1_single
 449                     (t_nblist                    * gmx_restrict       nlist,
 450                      rvec                        * gmx_restrict          xx,
 451                      rvec                        * gmx_restrict          ff,
 452                      t_forcerec                  * gmx_restrict          fr,
 453                      t_mdatoms                   * gmx_restrict     mdatoms,
 454                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 455                      t_nrnb                      * gmx_restrict        nrnb)
 456 {
 457     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 458      * just 0 for non-waters.
 459      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 460      * jnr indices corresponding to data put in the four positions in the SIMD register.
 461      */
 462     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 463     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 464     int              jnrA,jnrB,jnrC,jnrD;
 465     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 466     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 467     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 468     real             rcutoff_scalar;
 469     real             *shiftvec,*fshift,*x,*f;
 470     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 471     real             scratch[4*DIM];
 472     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 473     int              vdwioffset0;
 474     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 475     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 476     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 477     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 478     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 479     real             *charge;
 480     int              nvdwtype;
 481     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 482     int              *vdwtype;
 483     real             *vdwparam;
 484     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 485     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 486     __m128i          vfitab;
 487     __m128i          ifour       = _mm_set1_epi32(4);
 488     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 489     real             *vftab;
 490     __m128           dummy_mask,cutoff_mask;
 491     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 492     __m128           one     = _mm_set1_ps(1.0);
 493     __m128           two     = _mm_set1_ps(2.0);
 494     x                = xx[0];
 495     f                = ff[0];
 496
 497     nri              = nlist->nri;
 498     iinr             = nlist->iinr;
 499     jindex           = nlist->jindex;
 500     jjnr             = nlist->jjnr;
 501     shiftidx         = nlist->shift;
 502     gid              = nlist->gid;
 503     shiftvec         = fr->shift_vec[0];
 504     fshift           = fr->fshift[0];
 505     facel            = _mm_set1_ps(fr->epsfac);
 506     charge           = mdatoms->chargeA;
 507     nvdwtype         = fr->ntype;
 508     vdwparam         = fr->nbfp;
 509     vdwtype          = mdatoms->typeA;
 510
 511     vftab            = kernel_data->table_vdw->data;
 512     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 513
 514     /* Avoid stupid compiler warnings */
 515     jnrA = jnrB = jnrC = jnrD = 0;
 516     j_coord_offsetA = 0;
 517     j_coord_offsetB = 0;
 518     j_coord_offsetC = 0;
 519     j_coord_offsetD = 0;
 520
 521     outeriter        = 0;
 522     inneriter        = 0;
 523
 524     for(iidx=0;iidx<4*DIM;iidx++)
 525     {
 526         scratch[iidx] = 0.0;
 527     }
 528
 529     /* Start outer loop over neighborlists */
 530     for(iidx=0; iidx<nri; iidx++)
 531     {
 532         /* Load shift vector for this list */
 533         i_shift_offset   = DIM*shiftidx[iidx];
 534
 535         /* Load limits for loop over neighbors */
 536         j_index_start    = jindex[iidx];
 537         j_index_end      = jindex[iidx+1];
 538
 539         /* Get outer coordinate index */
 540         inr              = iinr[iidx];
 541         i_coord_offset   = DIM*inr;
 542
 543         /* Load i particle coords and add shift vector */
 544         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 545
 546         fix0             = _mm_setzero_ps();
 547         fiy0             = _mm_setzero_ps();
 548         fiz0             = _mm_setzero_ps();
 549
 550         /* Load parameters for i particles */
 551         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 552         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 553
 554         /* Start inner kernel loop */
 555         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 556         {
 557
 558             /* Get j neighbor index, and coordinate index */
 559             jnrA             = jjnr[jidx];
 560             jnrB             = jjnr[jidx+1];
 561             jnrC             = jjnr[jidx+2];
 562             jnrD             = jjnr[jidx+3];
 563             j_coord_offsetA  = DIM*jnrA;
 564             j_coord_offsetB  = DIM*jnrB;
 565             j_coord_offsetC  = DIM*jnrC;
 566             j_coord_offsetD  = DIM*jnrD;
 567
 568             /* load j atom coordinates */
 569             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 570                                               x+j_coord_offsetC,x+j_coord_offsetD,
 571                                               &jx0,&jy0,&jz0);
 572
 573             /* Calculate displacement vector */
 574             dx00             = _mm_sub_ps(ix0,jx0);
 575             dy00             = _mm_sub_ps(iy0,jy0);
 576             dz00             = _mm_sub_ps(iz0,jz0);
 577
 578             /* Calculate squared distance and things based on it */
 579             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 580
 581             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 582
 583             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 584
 585             /* Load parameters for j particles */
 586             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 587                                                               charge+jnrC+0,charge+jnrD+0);
 588             vdwjidx0A        = 2*vdwtype[jnrA+0];
 589             vdwjidx0B        = 2*vdwtype[jnrB+0];
 590             vdwjidx0C        = 2*vdwtype[jnrC+0];
 591             vdwjidx0D        = 2*vdwtype[jnrD+0];
 592
 593             /**************************
 594              * CALCULATE INTERACTIONS *
 595              **************************/
 596
 597             r00              = _mm_mul_ps(rsq00,rinv00);
 598
 599             /* Compute parameters for interactions between i and j atoms */
 600             qq00             = _mm_mul_ps(iq0,jq0);
 601             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 602                                          vdwparam+vdwioffset0+vdwjidx0B,
 603                                          vdwparam+vdwioffset0+vdwjidx0C,
 604                                          vdwparam+vdwioffset0+vdwjidx0D,
 605                                          &c6_00,&c12_00);
 606
 607             /* Calculate table index by multiplying r with table scale and truncate to integer */
 608             rt               = _mm_mul_ps(r00,vftabscale);
 609             vfitab           = _mm_cvttps_epi32(rt);
 610             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 611             vfitab           = _mm_slli_epi32(vfitab,3);
 612
 613             /* COULOMB ELECTROSTATICS */
 614             velec            = _mm_mul_ps(qq00,rinv00);
 615             felec            = _mm_mul_ps(velec,rinvsq00);
 616
 617             /* CUBIC SPLINE TABLE DISPERSION */
 618             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 619             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 620             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 621             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 622             _MM_TRANSPOSE4_PS(Y,F,G,H);
 623             Heps             = _mm_mul_ps(vfeps,H);
 624             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 625             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 626             fvdw6            = _mm_mul_ps(c6_00,FF);
 627
 628             /* CUBIC SPLINE TABLE REPULSION */
 629             vfitab           = _mm_add_epi32(vfitab,ifour);
 630             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 631             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 632             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 633             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 634             _MM_TRANSPOSE4_PS(Y,F,G,H);
 635             Heps             = _mm_mul_ps(vfeps,H);
 636             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 637             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 638             fvdw12           = _mm_mul_ps(c12_00,FF);
 639             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 640
 641             fscal            = _mm_add_ps(felec,fvdw);
 642
 643             /* Calculate temporary vectorial force */
 644             tx               = _mm_mul_ps(fscal,dx00);
 645             ty               = _mm_mul_ps(fscal,dy00);
 646             tz               = _mm_mul_ps(fscal,dz00);
 647
 648             /* Update vectorial force */
 649             fix0             = _mm_add_ps(fix0,tx);
 650             fiy0             = _mm_add_ps(fiy0,ty);
 651             fiz0             = _mm_add_ps(fiz0,tz);
 652
 653             fjptrA             = f+j_coord_offsetA;
 654             fjptrB             = f+j_coord_offsetB;
 655             fjptrC             = f+j_coord_offsetC;
 656             fjptrD             = f+j_coord_offsetD;
 657             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 658
 659             /* Inner loop uses 54 flops */
 660         }
 661
 662         if(jidx<j_index_end)
 663         {
 664
 665             /* Get j neighbor index, and coordinate index */
 666             jnrlistA         = jjnr[jidx];
 667             jnrlistB         = jjnr[jidx+1];
 668             jnrlistC         = jjnr[jidx+2];
 669             jnrlistD         = jjnr[jidx+3];
 670             /* Sign of each element will be negative for non-real atoms.
 671              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 672              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 673              */
 674             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 675             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 676             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 677             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 678             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 679             j_coord_offsetA  = DIM*jnrA;
 680             j_coord_offsetB  = DIM*jnrB;
 681             j_coord_offsetC  = DIM*jnrC;
 682             j_coord_offsetD  = DIM*jnrD;
 683
 684             /* load j atom coordinates */
 685             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 686                                               x+j_coord_offsetC,x+j_coord_offsetD,
 687                                               &jx0,&jy0,&jz0);
 688
 689             /* Calculate displacement vector */
 690             dx00             = _mm_sub_ps(ix0,jx0);
 691             dy00             = _mm_sub_ps(iy0,jy0);
 692             dz00             = _mm_sub_ps(iz0,jz0);
 693
 694             /* Calculate squared distance and things based on it */
 695             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 696
 697             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 698
 699             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 700
 701             /* Load parameters for j particles */
 702             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 703                                                               charge+jnrC+0,charge+jnrD+0);
 704             vdwjidx0A        = 2*vdwtype[jnrA+0];
 705             vdwjidx0B        = 2*vdwtype[jnrB+0];
 706             vdwjidx0C        = 2*vdwtype[jnrC+0];
 707             vdwjidx0D        = 2*vdwtype[jnrD+0];
 708
 709             /**************************
 710              * CALCULATE INTERACTIONS *
 711              **************************/
 712
 713             r00              = _mm_mul_ps(rsq00,rinv00);
 714             r00              = _mm_andnot_ps(dummy_mask,r00);
 715
 716             /* Compute parameters for interactions between i and j atoms */
 717             qq00             = _mm_mul_ps(iq0,jq0);
 718             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 719                                          vdwparam+vdwioffset0+vdwjidx0B,
 720                                          vdwparam+vdwioffset0+vdwjidx0C,
 721                                          vdwparam+vdwioffset0+vdwjidx0D,
 722                                          &c6_00,&c12_00);
 723
 724             /* Calculate table index by multiplying r with table scale and truncate to integer */
 725             rt               = _mm_mul_ps(r00,vftabscale);
 726             vfitab           = _mm_cvttps_epi32(rt);
 727             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 728             vfitab           = _mm_slli_epi32(vfitab,3);
 729
 730             /* COULOMB ELECTROSTATICS */
 731             velec            = _mm_mul_ps(qq00,rinv00);
 732             felec            = _mm_mul_ps(velec,rinvsq00);
 733
 734             /* CUBIC SPLINE TABLE DISPERSION */
 735             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 736             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 737             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 738             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 739             _MM_TRANSPOSE4_PS(Y,F,G,H);
 740             Heps             = _mm_mul_ps(vfeps,H);
 741             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 742             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 743             fvdw6            = _mm_mul_ps(c6_00,FF);
 744
 745             /* CUBIC SPLINE TABLE REPULSION */
 746             vfitab           = _mm_add_epi32(vfitab,ifour);
 747             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 748             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 749             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 750             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 751             _MM_TRANSPOSE4_PS(Y,F,G,H);
 752             Heps             = _mm_mul_ps(vfeps,H);
 753             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 754             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 755             fvdw12           = _mm_mul_ps(c12_00,FF);
 756             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 757
 758             fscal            = _mm_add_ps(felec,fvdw);
 759
 760             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 761
 762             /* Calculate temporary vectorial force */
 763             tx               = _mm_mul_ps(fscal,dx00);
 764             ty               = _mm_mul_ps(fscal,dy00);
 765             tz               = _mm_mul_ps(fscal,dz00);
 766
 767             /* Update vectorial force */
 768             fix0             = _mm_add_ps(fix0,tx);
 769             fiy0             = _mm_add_ps(fiy0,ty);
 770             fiz0             = _mm_add_ps(fiz0,tz);
 771
 772             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 773             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 774             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 775             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 776             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 777
 778             /* Inner loop uses 55 flops */
 779         }
 780
 781         /* End of innermost loop */
 782
 783         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 784                                               f+i_coord_offset,fshift+i_shift_offset);
 785
 786         /* Increment number of inner iterations */
 787         inneriter                  += j_index_end - j_index_start;
 788
 789         /* Outer loop uses 7 flops */
 790     }
 791
 792     /* Increment number of outer iterations */
 793     outeriter        += nri;
 794
 795     /* Update outer/inner flops */
 796
 797     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*55);
 798 }