src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecNone_VdwLJ_GeomP1P1_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sse2_single
  38  * Electrostatics interaction: None
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sse2_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             shX,shY,shZ,rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  69     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  70     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  71     int              nvdwtype;
  72     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  73     int              *vdwtype;
  74     real             *vdwparam;
  75     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  76     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  77     __m128           dummy_mask,cutoff_mask;
  78     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  79     __m128           one     = _mm_set1_ps(1.0);
  80     __m128           two     = _mm_set1_ps(2.0);
  81     x                = xx[0];
  82     f                = ff[0];
  83
  84     nri              = nlist->nri;
  85     iinr             = nlist->iinr;
  86     jindex           = nlist->jindex;
  87     jjnr             = nlist->jjnr;
  88     shiftidx         = nlist->shift;
  89     gid              = nlist->gid;
  90     shiftvec         = fr->shift_vec[0];
  91     fshift           = fr->fshift[0];
  92     nvdwtype         = fr->ntype;
  93     vdwparam         = fr->nbfp;
  94     vdwtype          = mdatoms->typeA;
  95
  96     /* Avoid stupid compiler warnings */
  97     jnrA = jnrB = jnrC = jnrD = 0;
  98     j_coord_offsetA = 0;
  99     j_coord_offsetB = 0;
 100     j_coord_offsetC = 0;
 101     j_coord_offsetD = 0;
 102
 103     outeriter        = 0;
 104     inneriter        = 0;
 105
 106     /* Start outer loop over neighborlists */
 107     for(iidx=0; iidx<nri; iidx++)
 108     {
 109         /* Load shift vector for this list */
 110         i_shift_offset   = DIM*shiftidx[iidx];
 111         shX              = shiftvec[i_shift_offset+XX];
 112         shY              = shiftvec[i_shift_offset+YY];
 113         shZ              = shiftvec[i_shift_offset+ZZ];
 114
 115         /* Load limits for loop over neighbors */
 116         j_index_start    = jindex[iidx];
 117         j_index_end      = jindex[iidx+1];
 118
 119         /* Get outer coordinate index */
 120         inr              = iinr[iidx];
 121         i_coord_offset   = DIM*inr;
 122
 123         /* Load i particle coords and add shift vector */
 124         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 125         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 126         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 127
 128         fix0             = _mm_setzero_ps();
 129         fiy0             = _mm_setzero_ps();
 130         fiz0             = _mm_setzero_ps();
 131
 132         /* Load parameters for i particles */
 133         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135         /* Reset potential sums */
 136         vvdwsum          = _mm_setzero_ps();
 137
 138         /* Start inner kernel loop */
 139         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 140         {
 141
 142             /* Get j neighbor index, and coordinate index */
 143             jnrA             = jjnr[jidx];
 144             jnrB             = jjnr[jidx+1];
 145             jnrC             = jjnr[jidx+2];
 146             jnrD             = jjnr[jidx+3];
 147
 148             j_coord_offsetA  = DIM*jnrA;
 149             j_coord_offsetB  = DIM*jnrB;
 150             j_coord_offsetC  = DIM*jnrC;
 151             j_coord_offsetD  = DIM*jnrD;
 152
 153             /* load j atom coordinates */
 154             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 155                                               x+j_coord_offsetC,x+j_coord_offsetD,
 156                                               &jx0,&jy0,&jz0);
 157
 158             /* Calculate displacement vector */
 159             dx00             = _mm_sub_ps(ix0,jx0);
 160             dy00             = _mm_sub_ps(iy0,jy0);
 161             dz00             = _mm_sub_ps(iz0,jz0);
 162
 163             /* Calculate squared distance and things based on it */
 164             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 165
 166             rinvsq00         = gmx_mm_inv_ps(rsq00);
 167
 168             /* Load parameters for j particles */
 169             vdwjidx0A        = 2*vdwtype[jnrA+0];
 170             vdwjidx0B        = 2*vdwtype[jnrB+0];
 171             vdwjidx0C        = 2*vdwtype[jnrC+0];
 172             vdwjidx0D        = 2*vdwtype[jnrD+0];
 173
 174             /**************************
 175              * CALCULATE INTERACTIONS *
 176              **************************/
 177
 178             /* Compute parameters for interactions between i and j atoms */
 179             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 180                                          vdwparam+vdwioffset0+vdwjidx0B,
 181                                          vdwparam+vdwioffset0+vdwjidx0C,
 182                                          vdwparam+vdwioffset0+vdwjidx0D,
 183                                          &c6_00,&c12_00);
 184
 185             /* LENNARD-JONES DISPERSION/REPULSION */
 186
 187             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 188             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 189             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 190             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 191             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 192
 193             /* Update potential sum for this i atom from the interaction with this j atom. */
 194             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 195
 196             fscal            = fvdw;
 197
 198             /* Calculate temporary vectorial force */
 199             tx               = _mm_mul_ps(fscal,dx00);
 200             ty               = _mm_mul_ps(fscal,dy00);
 201             tz               = _mm_mul_ps(fscal,dz00);
 202
 203             /* Update vectorial force */
 204             fix0             = _mm_add_ps(fix0,tx);
 205             fiy0             = _mm_add_ps(fiy0,ty);
 206             fiz0             = _mm_add_ps(fiz0,tz);
 207
 208             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 209                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 210                                                    tx,ty,tz);
 211
 212             /* Inner loop uses 32 flops */
 213         }
 214
 215         if(jidx<j_index_end)
 216         {
 217
 218             /* Get j neighbor index, and coordinate index */
 219             jnrA             = jjnr[jidx];
 220             jnrB             = jjnr[jidx+1];
 221             jnrC             = jjnr[jidx+2];
 222             jnrD             = jjnr[jidx+3];
 223
 224             /* Sign of each element will be negative for non-real atoms.
 225              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 226              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 227              */
 228             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 229             jnrA       = (jnrA>=0) ? jnrA : 0;
 230             jnrB       = (jnrB>=0) ? jnrB : 0;
 231             jnrC       = (jnrC>=0) ? jnrC : 0;
 232             jnrD       = (jnrD>=0) ? jnrD : 0;
 233
 234             j_coord_offsetA  = DIM*jnrA;
 235             j_coord_offsetB  = DIM*jnrB;
 236             j_coord_offsetC  = DIM*jnrC;
 237             j_coord_offsetD  = DIM*jnrD;
 238
 239             /* load j atom coordinates */
 240             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 241                                               x+j_coord_offsetC,x+j_coord_offsetD,
 242                                               &jx0,&jy0,&jz0);
 243
 244             /* Calculate displacement vector */
 245             dx00             = _mm_sub_ps(ix0,jx0);
 246             dy00             = _mm_sub_ps(iy0,jy0);
 247             dz00             = _mm_sub_ps(iz0,jz0);
 248
 249             /* Calculate squared distance and things based on it */
 250             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 251
 252             rinvsq00         = gmx_mm_inv_ps(rsq00);
 253
 254             /* Load parameters for j particles */
 255             vdwjidx0A        = 2*vdwtype[jnrA+0];
 256             vdwjidx0B        = 2*vdwtype[jnrB+0];
 257             vdwjidx0C        = 2*vdwtype[jnrC+0];
 258             vdwjidx0D        = 2*vdwtype[jnrD+0];
 259
 260             /**************************
 261              * CALCULATE INTERACTIONS *
 262              **************************/
 263
 264             /* Compute parameters for interactions between i and j atoms */
 265             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 266                                          vdwparam+vdwioffset0+vdwjidx0B,
 267                                          vdwparam+vdwioffset0+vdwjidx0C,
 268                                          vdwparam+vdwioffset0+vdwjidx0D,
 269                                          &c6_00,&c12_00);
 270
 271             /* LENNARD-JONES DISPERSION/REPULSION */
 272
 273             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 274             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 275             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 276             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 277             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 278
 279             /* Update potential sum for this i atom from the interaction with this j atom. */
 280             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 281             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 282
 283             fscal            = fvdw;
 284
 285             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 286
 287             /* Calculate temporary vectorial force */
 288             tx               = _mm_mul_ps(fscal,dx00);
 289             ty               = _mm_mul_ps(fscal,dy00);
 290             tz               = _mm_mul_ps(fscal,dz00);
 291
 292             /* Update vectorial force */
 293             fix0             = _mm_add_ps(fix0,tx);
 294             fiy0             = _mm_add_ps(fiy0,ty);
 295             fiz0             = _mm_add_ps(fiz0,tz);
 296
 297             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 298                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 299                                                    tx,ty,tz);
 300
 301             /* Inner loop uses 32 flops */
 302         }
 303
 304         /* End of innermost loop */
 305
 306         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 307                                               f+i_coord_offset,fshift+i_shift_offset);
 308
 309         ggid                        = gid[iidx];
 310         /* Update potential energies */
 311         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 312
 313         /* Increment number of inner iterations */
 314         inneriter                  += j_index_end - j_index_start;
 315
 316         /* Outer loop uses 10 flops */
 317     }
 318
 319     /* Increment number of outer iterations */
 320     outeriter        += nri;
 321
 322     /* Update outer/inner flops */
 323
 324     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*10 + inneriter*32);
 325 }
 326 /*
 327  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sse2_single
 328  * Electrostatics interaction: None
 329  * VdW interaction:            LennardJones
 330  * Geometry:                   Particle-Particle
 331  * Calculate force/pot:        Force
 332  */
 333 void
 334 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sse2_single
 335                     (t_nblist * gmx_restrict                nlist,
 336                      rvec * gmx_restrict                    xx,
 337                      rvec * gmx_restrict                    ff,
 338                      t_forcerec * gmx_restrict              fr,
 339                      t_mdatoms * gmx_restrict               mdatoms,
 340                      nb_kernel_data_t * gmx_restrict        kernel_data,
 341                      t_nrnb * gmx_restrict                  nrnb)
 342 {
 343     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 344      * just 0 for non-waters.
 345      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 346      * jnr indices corresponding to data put in the four positions in the SIMD register.
 347      */
 348     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 349     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 350     int              jnrA,jnrB,jnrC,jnrD;
 351     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 352     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 353     real             shX,shY,shZ,rcutoff_scalar;
 354     real             *shiftvec,*fshift,*x,*f;
 355     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 356     int              vdwioffset0;
 357     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 358     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 359     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 360     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 361     int              nvdwtype;
 362     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 363     int              *vdwtype;
 364     real             *vdwparam;
 365     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 366     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 367     __m128           dummy_mask,cutoff_mask;
 368     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 369     __m128           one     = _mm_set1_ps(1.0);
 370     __m128           two     = _mm_set1_ps(2.0);
 371     x                = xx[0];
 372     f                = ff[0];
 373
 374     nri              = nlist->nri;
 375     iinr             = nlist->iinr;
 376     jindex           = nlist->jindex;
 377     jjnr             = nlist->jjnr;
 378     shiftidx         = nlist->shift;
 379     gid              = nlist->gid;
 380     shiftvec         = fr->shift_vec[0];
 381     fshift           = fr->fshift[0];
 382     nvdwtype         = fr->ntype;
 383     vdwparam         = fr->nbfp;
 384     vdwtype          = mdatoms->typeA;
 385
 386     /* Avoid stupid compiler warnings */
 387     jnrA = jnrB = jnrC = jnrD = 0;
 388     j_coord_offsetA = 0;
 389     j_coord_offsetB = 0;
 390     j_coord_offsetC = 0;
 391     j_coord_offsetD = 0;
 392
 393     outeriter        = 0;
 394     inneriter        = 0;
 395
 396     /* Start outer loop over neighborlists */
 397     for(iidx=0; iidx<nri; iidx++)
 398     {
 399         /* Load shift vector for this list */
 400         i_shift_offset   = DIM*shiftidx[iidx];
 401         shX              = shiftvec[i_shift_offset+XX];
 402         shY              = shiftvec[i_shift_offset+YY];
 403         shZ              = shiftvec[i_shift_offset+ZZ];
 404
 405         /* Load limits for loop over neighbors */
 406         j_index_start    = jindex[iidx];
 407         j_index_end      = jindex[iidx+1];
 408
 409         /* Get outer coordinate index */
 410         inr              = iinr[iidx];
 411         i_coord_offset   = DIM*inr;
 412
 413         /* Load i particle coords and add shift vector */
 414         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 415         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 416         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 417
 418         fix0             = _mm_setzero_ps();
 419         fiy0             = _mm_setzero_ps();
 420         fiz0             = _mm_setzero_ps();
 421
 422         /* Load parameters for i particles */
 423         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 424
 425         /* Start inner kernel loop */
 426         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 427         {
 428
 429             /* Get j neighbor index, and coordinate index */
 430             jnrA             = jjnr[jidx];
 431             jnrB             = jjnr[jidx+1];
 432             jnrC             = jjnr[jidx+2];
 433             jnrD             = jjnr[jidx+3];
 434
 435             j_coord_offsetA  = DIM*jnrA;
 436             j_coord_offsetB  = DIM*jnrB;
 437             j_coord_offsetC  = DIM*jnrC;
 438             j_coord_offsetD  = DIM*jnrD;
 439
 440             /* load j atom coordinates */
 441             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 442                                               x+j_coord_offsetC,x+j_coord_offsetD,
 443                                               &jx0,&jy0,&jz0);
 444
 445             /* Calculate displacement vector */
 446             dx00             = _mm_sub_ps(ix0,jx0);
 447             dy00             = _mm_sub_ps(iy0,jy0);
 448             dz00             = _mm_sub_ps(iz0,jz0);
 449
 450             /* Calculate squared distance and things based on it */
 451             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 452
 453             rinvsq00         = gmx_mm_inv_ps(rsq00);
 454
 455             /* Load parameters for j particles */
 456             vdwjidx0A        = 2*vdwtype[jnrA+0];
 457             vdwjidx0B        = 2*vdwtype[jnrB+0];
 458             vdwjidx0C        = 2*vdwtype[jnrC+0];
 459             vdwjidx0D        = 2*vdwtype[jnrD+0];
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             /* Compute parameters for interactions between i and j atoms */
 466             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 467                                          vdwparam+vdwioffset0+vdwjidx0B,
 468                                          vdwparam+vdwioffset0+vdwjidx0C,
 469                                          vdwparam+vdwioffset0+vdwjidx0D,
 470                                          &c6_00,&c12_00);
 471
 472             /* LENNARD-JONES DISPERSION/REPULSION */
 473
 474             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 475             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 476
 477             fscal            = fvdw;
 478
 479             /* Calculate temporary vectorial force */
 480             tx               = _mm_mul_ps(fscal,dx00);
 481             ty               = _mm_mul_ps(fscal,dy00);
 482             tz               = _mm_mul_ps(fscal,dz00);
 483
 484             /* Update vectorial force */
 485             fix0             = _mm_add_ps(fix0,tx);
 486             fiy0             = _mm_add_ps(fiy0,ty);
 487             fiz0             = _mm_add_ps(fiz0,tz);
 488
 489             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 490                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 491                                                    tx,ty,tz);
 492
 493             /* Inner loop uses 27 flops */
 494         }
 495
 496         if(jidx<j_index_end)
 497         {
 498
 499             /* Get j neighbor index, and coordinate index */
 500             jnrA             = jjnr[jidx];
 501             jnrB             = jjnr[jidx+1];
 502             jnrC             = jjnr[jidx+2];
 503             jnrD             = jjnr[jidx+3];
 504
 505             /* Sign of each element will be negative for non-real atoms.
 506              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 507              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 508              */
 509             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 510             jnrA       = (jnrA>=0) ? jnrA : 0;
 511             jnrB       = (jnrB>=0) ? jnrB : 0;
 512             jnrC       = (jnrC>=0) ? jnrC : 0;
 513             jnrD       = (jnrD>=0) ? jnrD : 0;
 514
 515             j_coord_offsetA  = DIM*jnrA;
 516             j_coord_offsetB  = DIM*jnrB;
 517             j_coord_offsetC  = DIM*jnrC;
 518             j_coord_offsetD  = DIM*jnrD;
 519
 520             /* load j atom coordinates */
 521             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 522                                               x+j_coord_offsetC,x+j_coord_offsetD,
 523                                               &jx0,&jy0,&jz0);
 524
 525             /* Calculate displacement vector */
 526             dx00             = _mm_sub_ps(ix0,jx0);
 527             dy00             = _mm_sub_ps(iy0,jy0);
 528             dz00             = _mm_sub_ps(iz0,jz0);
 529
 530             /* Calculate squared distance and things based on it */
 531             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 532
 533             rinvsq00         = gmx_mm_inv_ps(rsq00);
 534
 535             /* Load parameters for j particles */
 536             vdwjidx0A        = 2*vdwtype[jnrA+0];
 537             vdwjidx0B        = 2*vdwtype[jnrB+0];
 538             vdwjidx0C        = 2*vdwtype[jnrC+0];
 539             vdwjidx0D        = 2*vdwtype[jnrD+0];
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             /* Compute parameters for interactions between i and j atoms */
 546             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 547                                          vdwparam+vdwioffset0+vdwjidx0B,
 548                                          vdwparam+vdwioffset0+vdwjidx0C,
 549                                          vdwparam+vdwioffset0+vdwjidx0D,
 550                                          &c6_00,&c12_00);
 551
 552             /* LENNARD-JONES DISPERSION/REPULSION */
 553
 554             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 555             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 556
 557             fscal            = fvdw;
 558
 559             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 560
 561             /* Calculate temporary vectorial force */
 562             tx               = _mm_mul_ps(fscal,dx00);
 563             ty               = _mm_mul_ps(fscal,dy00);
 564             tz               = _mm_mul_ps(fscal,dz00);
 565
 566             /* Update vectorial force */
 567             fix0             = _mm_add_ps(fix0,tx);
 568             fiy0             = _mm_add_ps(fiy0,ty);
 569             fiz0             = _mm_add_ps(fiz0,tz);
 570
 571             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 572                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 573                                                    tx,ty,tz);
 574
 575             /* Inner loop uses 27 flops */
 576         }
 577
 578         /* End of innermost loop */
 579
 580         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 581                                               f+i_coord_offset,fshift+i_shift_offset);
 582
 583         /* Increment number of inner iterations */
 584         inneriter                  += j_index_end - j_index_start;
 585
 586         /* Outer loop uses 9 flops */
 587     }
 588
 589     /* Increment number of outer iterations */
 590     outeriter        += nri;
 591
 592     /* Update outer/inner flops */
 593
 594     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*9 + inneriter*27);
 595 }