src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecNone_VdwCSTab_GeomP1P1_sse2_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 sse2_single 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_single.h"
  48 #include "kernelutil_x86_sse2_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_sse2_single
  52  * Electrostatics interaction: None
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_sse2_single
  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,C,D refer to j loop unrolling done with SSE, e.g. for the four 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,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  86     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     int              nvdwtype;
  89     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  90     int              *vdwtype;
  91     real             *vdwparam;
  92     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  93     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  94     __m128i          vfitab;
  95     __m128i          ifour       = _mm_set1_epi32(4);
  96     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  97     real             *vftab;
  98     __m128           dummy_mask,cutoff_mask;
  99     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 100     __m128           one     = _mm_set1_ps(1.0);
 101     __m128           two     = _mm_set1_ps(2.0);
 102     x                = xx[0];
 103     f                = ff[0];
 104
 105     nri              = nlist->nri;
 106     iinr             = nlist->iinr;
 107     jindex           = nlist->jindex;
 108     jjnr             = nlist->jjnr;
 109     shiftidx         = nlist->shift;
 110     gid              = nlist->gid;
 111     shiftvec         = fr->shift_vec[0];
 112     fshift           = fr->fshift[0];
 113     nvdwtype         = fr->ntype;
 114     vdwparam         = fr->nbfp;
 115     vdwtype          = mdatoms->typeA;
 116
 117     vftab            = kernel_data->table_vdw->data;
 118     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 119
 120     /* Avoid stupid compiler warnings */
 121     jnrA = jnrB = jnrC = jnrD = 0;
 122     j_coord_offsetA = 0;
 123     j_coord_offsetB = 0;
 124     j_coord_offsetC = 0;
 125     j_coord_offsetD = 0;
 126
 127     outeriter        = 0;
 128     inneriter        = 0;
 129
 130     for(iidx=0;iidx<4*DIM;iidx++)
 131     {
 132         scratch[iidx] = 0.0;
 133     }
 134
 135     /* Start outer loop over neighborlists */
 136     for(iidx=0; iidx<nri; iidx++)
 137     {
 138         /* Load shift vector for this list */
 139         i_shift_offset   = DIM*shiftidx[iidx];
 140
 141         /* Load limits for loop over neighbors */
 142         j_index_start    = jindex[iidx];
 143         j_index_end      = jindex[iidx+1];
 144
 145         /* Get outer coordinate index */
 146         inr              = iinr[iidx];
 147         i_coord_offset   = DIM*inr;
 148
 149         /* Load i particle coords and add shift vector */
 150         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 151
 152         fix0             = _mm_setzero_ps();
 153         fiy0             = _mm_setzero_ps();
 154         fiz0             = _mm_setzero_ps();
 155
 156         /* Load parameters for i particles */
 157         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 158
 159         /* Reset potential sums */
 160         vvdwsum          = _mm_setzero_ps();
 161
 162         /* Start inner kernel loop */
 163         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 164         {
 165
 166             /* Get j neighbor index, and coordinate index */
 167             jnrA             = jjnr[jidx];
 168             jnrB             = jjnr[jidx+1];
 169             jnrC             = jjnr[jidx+2];
 170             jnrD             = jjnr[jidx+3];
 171             j_coord_offsetA  = DIM*jnrA;
 172             j_coord_offsetB  = DIM*jnrB;
 173             j_coord_offsetC  = DIM*jnrC;
 174             j_coord_offsetD  = DIM*jnrD;
 175
 176             /* load j atom coordinates */
 177             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 178                                               x+j_coord_offsetC,x+j_coord_offsetD,
 179                                               &jx0,&jy0,&jz0);
 180
 181             /* Calculate displacement vector */
 182             dx00             = _mm_sub_ps(ix0,jx0);
 183             dy00             = _mm_sub_ps(iy0,jy0);
 184             dz00             = _mm_sub_ps(iz0,jz0);
 185
 186             /* Calculate squared distance and things based on it */
 187             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 188
 189             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 190
 191             /* Load parameters for j particles */
 192             vdwjidx0A        = 2*vdwtype[jnrA+0];
 193             vdwjidx0B        = 2*vdwtype[jnrB+0];
 194             vdwjidx0C        = 2*vdwtype[jnrC+0];
 195             vdwjidx0D        = 2*vdwtype[jnrD+0];
 196
 197             /**************************
 198              * CALCULATE INTERACTIONS *
 199              **************************/
 200
 201             r00              = _mm_mul_ps(rsq00,rinv00);
 202
 203             /* Compute parameters for interactions between i and j atoms */
 204             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 205                                          vdwparam+vdwioffset0+vdwjidx0B,
 206                                          vdwparam+vdwioffset0+vdwjidx0C,
 207                                          vdwparam+vdwioffset0+vdwjidx0D,
 208                                          &c6_00,&c12_00);
 209
 210             /* Calculate table index by multiplying r with table scale and truncate to integer */
 211             rt               = _mm_mul_ps(r00,vftabscale);
 212             vfitab           = _mm_cvttps_epi32(rt);
 213             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 214             vfitab           = _mm_slli_epi32(vfitab,3);
 215
 216             /* CUBIC SPLINE TABLE DISPERSION */
 217             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 218             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 219             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 220             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 221             _MM_TRANSPOSE4_PS(Y,F,G,H);
 222             Heps             = _mm_mul_ps(vfeps,H);
 223             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 224             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 225             vvdw6            = _mm_mul_ps(c6_00,VV);
 226             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 227             fvdw6            = _mm_mul_ps(c6_00,FF);
 228
 229             /* CUBIC SPLINE TABLE REPULSION */
 230             vfitab           = _mm_add_epi32(vfitab,ifour);
 231             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 232             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 233             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 234             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 235             _MM_TRANSPOSE4_PS(Y,F,G,H);
 236             Heps             = _mm_mul_ps(vfeps,H);
 237             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 238             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 239             vvdw12           = _mm_mul_ps(c12_00,VV);
 240             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 241             fvdw12           = _mm_mul_ps(c12_00,FF);
 242             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 243             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 244
 245             /* Update potential sum for this i atom from the interaction with this j atom. */
 246             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 247
 248             fscal            = fvdw;
 249
 250             /* Calculate temporary vectorial force */
 251             tx               = _mm_mul_ps(fscal,dx00);
 252             ty               = _mm_mul_ps(fscal,dy00);
 253             tz               = _mm_mul_ps(fscal,dz00);
 254
 255             /* Update vectorial force */
 256             fix0             = _mm_add_ps(fix0,tx);
 257             fiy0             = _mm_add_ps(fiy0,ty);
 258             fiz0             = _mm_add_ps(fiz0,tz);
 259
 260             fjptrA             = f+j_coord_offsetA;
 261             fjptrB             = f+j_coord_offsetB;
 262             fjptrC             = f+j_coord_offsetC;
 263             fjptrD             = f+j_coord_offsetD;
 264             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 265
 266             /* Inner loop uses 56 flops */
 267         }
 268
 269         if(jidx<j_index_end)
 270         {
 271
 272             /* Get j neighbor index, and coordinate index */
 273             jnrlistA         = jjnr[jidx];
 274             jnrlistB         = jjnr[jidx+1];
 275             jnrlistC         = jjnr[jidx+2];
 276             jnrlistD         = jjnr[jidx+3];
 277             /* Sign of each element will be negative for non-real atoms.
 278              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 279              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 280              */
 281             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 282             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 283             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 284             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 285             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 286             j_coord_offsetA  = DIM*jnrA;
 287             j_coord_offsetB  = DIM*jnrB;
 288             j_coord_offsetC  = DIM*jnrC;
 289             j_coord_offsetD  = DIM*jnrD;
 290
 291             /* load j atom coordinates */
 292             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 293                                               x+j_coord_offsetC,x+j_coord_offsetD,
 294                                               &jx0,&jy0,&jz0);
 295
 296             /* Calculate displacement vector */
 297             dx00             = _mm_sub_ps(ix0,jx0);
 298             dy00             = _mm_sub_ps(iy0,jy0);
 299             dz00             = _mm_sub_ps(iz0,jz0);
 300
 301             /* Calculate squared distance and things based on it */
 302             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 303
 304             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 305
 306             /* Load parameters for j particles */
 307             vdwjidx0A        = 2*vdwtype[jnrA+0];
 308             vdwjidx0B        = 2*vdwtype[jnrB+0];
 309             vdwjidx0C        = 2*vdwtype[jnrC+0];
 310             vdwjidx0D        = 2*vdwtype[jnrD+0];
 311
 312             /**************************
 313              * CALCULATE INTERACTIONS *
 314              **************************/
 315
 316             r00              = _mm_mul_ps(rsq00,rinv00);
 317             r00              = _mm_andnot_ps(dummy_mask,r00);
 318
 319             /* Compute parameters for interactions between i and j atoms */
 320             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 321                                          vdwparam+vdwioffset0+vdwjidx0B,
 322                                          vdwparam+vdwioffset0+vdwjidx0C,
 323                                          vdwparam+vdwioffset0+vdwjidx0D,
 324                                          &c6_00,&c12_00);
 325
 326             /* Calculate table index by multiplying r with table scale and truncate to integer */
 327             rt               = _mm_mul_ps(r00,vftabscale);
 328             vfitab           = _mm_cvttps_epi32(rt);
 329             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 330             vfitab           = _mm_slli_epi32(vfitab,3);
 331
 332             /* CUBIC SPLINE TABLE DISPERSION */
 333             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 334             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 335             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 336             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 337             _MM_TRANSPOSE4_PS(Y,F,G,H);
 338             Heps             = _mm_mul_ps(vfeps,H);
 339             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 340             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 341             vvdw6            = _mm_mul_ps(c6_00,VV);
 342             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 343             fvdw6            = _mm_mul_ps(c6_00,FF);
 344
 345             /* CUBIC SPLINE TABLE REPULSION */
 346             vfitab           = _mm_add_epi32(vfitab,ifour);
 347             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 348             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 349             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 350             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 351             _MM_TRANSPOSE4_PS(Y,F,G,H);
 352             Heps             = _mm_mul_ps(vfeps,H);
 353             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 354             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 355             vvdw12           = _mm_mul_ps(c12_00,VV);
 356             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 357             fvdw12           = _mm_mul_ps(c12_00,FF);
 358             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 359             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 360
 361             /* Update potential sum for this i atom from the interaction with this j atom. */
 362             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 363             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 364
 365             fscal            = fvdw;
 366
 367             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 368
 369             /* Calculate temporary vectorial force */
 370             tx               = _mm_mul_ps(fscal,dx00);
 371             ty               = _mm_mul_ps(fscal,dy00);
 372             tz               = _mm_mul_ps(fscal,dz00);
 373
 374             /* Update vectorial force */
 375             fix0             = _mm_add_ps(fix0,tx);
 376             fiy0             = _mm_add_ps(fiy0,ty);
 377             fiz0             = _mm_add_ps(fiz0,tz);
 378
 379             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 380             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 381             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 382             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 383             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 384
 385             /* Inner loop uses 57 flops */
 386         }
 387
 388         /* End of innermost loop */
 389
 390         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 391                                               f+i_coord_offset,fshift+i_shift_offset);
 392
 393         ggid                        = gid[iidx];
 394         /* Update potential energies */
 395         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 396
 397         /* Increment number of inner iterations */
 398         inneriter                  += j_index_end - j_index_start;
 399
 400         /* Outer loop uses 7 flops */
 401     }
 402
 403     /* Increment number of outer iterations */
 404     outeriter        += nri;
 405
 406     /* Update outer/inner flops */
 407
 408     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*57);
 409 }
 410 /*
 411  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_sse2_single
 412  * Electrostatics interaction: None
 413  * VdW interaction:            CubicSplineTable
 414  * Geometry:                   Particle-Particle
 415  * Calculate force/pot:        Force
 416  */
 417 void
 418 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_sse2_single
 419                     (t_nblist                    * gmx_restrict       nlist,
 420                      rvec                        * gmx_restrict          xx,
 421                      rvec                        * gmx_restrict          ff,
 422                      t_forcerec                  * gmx_restrict          fr,
 423                      t_mdatoms                   * gmx_restrict     mdatoms,
 424                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 425                      t_nrnb                      * gmx_restrict        nrnb)
 426 {
 427     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 428      * just 0 for non-waters.
 429      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 430      * jnr indices corresponding to data put in the four positions in the SIMD register.
 431      */
 432     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 433     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 434     int              jnrA,jnrB,jnrC,jnrD;
 435     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 436     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 437     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 438     real             rcutoff_scalar;
 439     real             *shiftvec,*fshift,*x,*f;
 440     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 441     real             scratch[4*DIM];
 442     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 443     int              vdwioffset0;
 444     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 445     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 446     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 447     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 448     int              nvdwtype;
 449     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 450     int              *vdwtype;
 451     real             *vdwparam;
 452     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 453     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 454     __m128i          vfitab;
 455     __m128i          ifour       = _mm_set1_epi32(4);
 456     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 457     real             *vftab;
 458     __m128           dummy_mask,cutoff_mask;
 459     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 460     __m128           one     = _mm_set1_ps(1.0);
 461     __m128           two     = _mm_set1_ps(2.0);
 462     x                = xx[0];
 463     f                = ff[0];
 464
 465     nri              = nlist->nri;
 466     iinr             = nlist->iinr;
 467     jindex           = nlist->jindex;
 468     jjnr             = nlist->jjnr;
 469     shiftidx         = nlist->shift;
 470     gid              = nlist->gid;
 471     shiftvec         = fr->shift_vec[0];
 472     fshift           = fr->fshift[0];
 473     nvdwtype         = fr->ntype;
 474     vdwparam         = fr->nbfp;
 475     vdwtype          = mdatoms->typeA;
 476
 477     vftab            = kernel_data->table_vdw->data;
 478     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 479
 480     /* Avoid stupid compiler warnings */
 481     jnrA = jnrB = jnrC = jnrD = 0;
 482     j_coord_offsetA = 0;
 483     j_coord_offsetB = 0;
 484     j_coord_offsetC = 0;
 485     j_coord_offsetD = 0;
 486
 487     outeriter        = 0;
 488     inneriter        = 0;
 489
 490     for(iidx=0;iidx<4*DIM;iidx++)
 491     {
 492         scratch[iidx] = 0.0;
 493     }
 494
 495     /* Start outer loop over neighborlists */
 496     for(iidx=0; iidx<nri; iidx++)
 497     {
 498         /* Load shift vector for this list */
 499         i_shift_offset   = DIM*shiftidx[iidx];
 500
 501         /* Load limits for loop over neighbors */
 502         j_index_start    = jindex[iidx];
 503         j_index_end      = jindex[iidx+1];
 504
 505         /* Get outer coordinate index */
 506         inr              = iinr[iidx];
 507         i_coord_offset   = DIM*inr;
 508
 509         /* Load i particle coords and add shift vector */
 510         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 511
 512         fix0             = _mm_setzero_ps();
 513         fiy0             = _mm_setzero_ps();
 514         fiz0             = _mm_setzero_ps();
 515
 516         /* Load parameters for i particles */
 517         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 518
 519         /* Start inner kernel loop */
 520         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 521         {
 522
 523             /* Get j neighbor index, and coordinate index */
 524             jnrA             = jjnr[jidx];
 525             jnrB             = jjnr[jidx+1];
 526             jnrC             = jjnr[jidx+2];
 527             jnrD             = jjnr[jidx+3];
 528             j_coord_offsetA  = DIM*jnrA;
 529             j_coord_offsetB  = DIM*jnrB;
 530             j_coord_offsetC  = DIM*jnrC;
 531             j_coord_offsetD  = DIM*jnrD;
 532
 533             /* load j atom coordinates */
 534             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 535                                               x+j_coord_offsetC,x+j_coord_offsetD,
 536                                               &jx0,&jy0,&jz0);
 537
 538             /* Calculate displacement vector */
 539             dx00             = _mm_sub_ps(ix0,jx0);
 540             dy00             = _mm_sub_ps(iy0,jy0);
 541             dz00             = _mm_sub_ps(iz0,jz0);
 542
 543             /* Calculate squared distance and things based on it */
 544             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 545
 546             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 547
 548             /* Load parameters for j particles */
 549             vdwjidx0A        = 2*vdwtype[jnrA+0];
 550             vdwjidx0B        = 2*vdwtype[jnrB+0];
 551             vdwjidx0C        = 2*vdwtype[jnrC+0];
 552             vdwjidx0D        = 2*vdwtype[jnrD+0];
 553
 554             /**************************
 555              * CALCULATE INTERACTIONS *
 556              **************************/
 557
 558             r00              = _mm_mul_ps(rsq00,rinv00);
 559
 560             /* Compute parameters for interactions between i and j atoms */
 561             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 562                                          vdwparam+vdwioffset0+vdwjidx0B,
 563                                          vdwparam+vdwioffset0+vdwjidx0C,
 564                                          vdwparam+vdwioffset0+vdwjidx0D,
 565                                          &c6_00,&c12_00);
 566
 567             /* Calculate table index by multiplying r with table scale and truncate to integer */
 568             rt               = _mm_mul_ps(r00,vftabscale);
 569             vfitab           = _mm_cvttps_epi32(rt);
 570             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 571             vfitab           = _mm_slli_epi32(vfitab,3);
 572
 573             /* CUBIC SPLINE TABLE DISPERSION */
 574             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 575             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 576             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 577             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 578             _MM_TRANSPOSE4_PS(Y,F,G,H);
 579             Heps             = _mm_mul_ps(vfeps,H);
 580             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 581             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 582             fvdw6            = _mm_mul_ps(c6_00,FF);
 583
 584             /* CUBIC SPLINE TABLE REPULSION */
 585             vfitab           = _mm_add_epi32(vfitab,ifour);
 586             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 587             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 588             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 589             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 590             _MM_TRANSPOSE4_PS(Y,F,G,H);
 591             Heps             = _mm_mul_ps(vfeps,H);
 592             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 593             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 594             fvdw12           = _mm_mul_ps(c12_00,FF);
 595             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 596
 597             fscal            = fvdw;
 598
 599             /* Calculate temporary vectorial force */
 600             tx               = _mm_mul_ps(fscal,dx00);
 601             ty               = _mm_mul_ps(fscal,dy00);
 602             tz               = _mm_mul_ps(fscal,dz00);
 603
 604             /* Update vectorial force */
 605             fix0             = _mm_add_ps(fix0,tx);
 606             fiy0             = _mm_add_ps(fiy0,ty);
 607             fiz0             = _mm_add_ps(fiz0,tz);
 608
 609             fjptrA             = f+j_coord_offsetA;
 610             fjptrB             = f+j_coord_offsetB;
 611             fjptrC             = f+j_coord_offsetC;
 612             fjptrD             = f+j_coord_offsetD;
 613             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 614
 615             /* Inner loop uses 48 flops */
 616         }
 617
 618         if(jidx<j_index_end)
 619         {
 620
 621             /* Get j neighbor index, and coordinate index */
 622             jnrlistA         = jjnr[jidx];
 623             jnrlistB         = jjnr[jidx+1];
 624             jnrlistC         = jjnr[jidx+2];
 625             jnrlistD         = jjnr[jidx+3];
 626             /* Sign of each element will be negative for non-real atoms.
 627              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 628              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 629              */
 630             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 631             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 632             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 633             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 634             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 635             j_coord_offsetA  = DIM*jnrA;
 636             j_coord_offsetB  = DIM*jnrB;
 637             j_coord_offsetC  = DIM*jnrC;
 638             j_coord_offsetD  = DIM*jnrD;
 639
 640             /* load j atom coordinates */
 641             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 642                                               x+j_coord_offsetC,x+j_coord_offsetD,
 643                                               &jx0,&jy0,&jz0);
 644
 645             /* Calculate displacement vector */
 646             dx00             = _mm_sub_ps(ix0,jx0);
 647             dy00             = _mm_sub_ps(iy0,jy0);
 648             dz00             = _mm_sub_ps(iz0,jz0);
 649
 650             /* Calculate squared distance and things based on it */
 651             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 652
 653             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 654
 655             /* Load parameters for j particles */
 656             vdwjidx0A        = 2*vdwtype[jnrA+0];
 657             vdwjidx0B        = 2*vdwtype[jnrB+0];
 658             vdwjidx0C        = 2*vdwtype[jnrC+0];
 659             vdwjidx0D        = 2*vdwtype[jnrD+0];
 660
 661             /**************************
 662              * CALCULATE INTERACTIONS *
 663              **************************/
 664
 665             r00              = _mm_mul_ps(rsq00,rinv00);
 666             r00              = _mm_andnot_ps(dummy_mask,r00);
 667
 668             /* Compute parameters for interactions between i and j atoms */
 669             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 670                                          vdwparam+vdwioffset0+vdwjidx0B,
 671                                          vdwparam+vdwioffset0+vdwjidx0C,
 672                                          vdwparam+vdwioffset0+vdwjidx0D,
 673                                          &c6_00,&c12_00);
 674
 675             /* Calculate table index by multiplying r with table scale and truncate to integer */
 676             rt               = _mm_mul_ps(r00,vftabscale);
 677             vfitab           = _mm_cvttps_epi32(rt);
 678             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 679             vfitab           = _mm_slli_epi32(vfitab,3);
 680
 681             /* CUBIC SPLINE TABLE DISPERSION */
 682             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 683             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 684             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 685             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 686             _MM_TRANSPOSE4_PS(Y,F,G,H);
 687             Heps             = _mm_mul_ps(vfeps,H);
 688             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 689             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 690             fvdw6            = _mm_mul_ps(c6_00,FF);
 691
 692             /* CUBIC SPLINE TABLE REPULSION */
 693             vfitab           = _mm_add_epi32(vfitab,ifour);
 694             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 695             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 696             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 697             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 698             _MM_TRANSPOSE4_PS(Y,F,G,H);
 699             Heps             = _mm_mul_ps(vfeps,H);
 700             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 701             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 702             fvdw12           = _mm_mul_ps(c12_00,FF);
 703             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 704
 705             fscal            = fvdw;
 706
 707             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 708
 709             /* Calculate temporary vectorial force */
 710             tx               = _mm_mul_ps(fscal,dx00);
 711             ty               = _mm_mul_ps(fscal,dy00);
 712             tz               = _mm_mul_ps(fscal,dz00);
 713
 714             /* Update vectorial force */
 715             fix0             = _mm_add_ps(fix0,tx);
 716             fiy0             = _mm_add_ps(fiy0,ty);
 717             fiz0             = _mm_add_ps(fiz0,tz);
 718
 719             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 720             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 721             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 722             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 723             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 724
 725             /* Inner loop uses 49 flops */
 726         }
 727
 728         /* End of innermost loop */
 729
 730         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 731                                               f+i_coord_offset,fshift+i_shift_offset);
 732
 733         /* Increment number of inner iterations */
 734         inneriter                  += j_index_end - j_index_start;
 735
 736         /* Outer loop uses 6 flops */
 737     }
 738
 739     /* Increment number of outer iterations */
 740     outeriter        += nri;
 741
 742     /* Update outer/inner flops */
 743
 744     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*49);
 745 }