src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRF_VdwLJ_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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  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_ElecRF_VdwLJ_GeomP1P1_VF_sse2_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwLJ_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     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  89     real             *charge;
  90     int              nvdwtype;
  91     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  92     int              *vdwtype;
  93     real             *vdwparam;
  94     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  95     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  96     __m128           dummy_mask,cutoff_mask;
  97     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  98     __m128           one     = _mm_set1_ps(1.0);
  99     __m128           two     = _mm_set1_ps(2.0);
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     facel            = _mm_set1_ps(fr->epsfac);
 112     charge           = mdatoms->chargeA;
 113     krf              = _mm_set1_ps(fr->ic->k_rf);
 114     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 115     crf              = _mm_set1_ps(fr->ic->c_rf);
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 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         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 158         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 159
 160         /* Reset potential sums */
 161         velecsum         = _mm_setzero_ps();
 162         vvdwsum          = _mm_setzero_ps();
 163
 164         /* Start inner kernel loop */
 165         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 166         {
 167
 168             /* Get j neighbor index, and coordinate index */
 169             jnrA             = jjnr[jidx];
 170             jnrB             = jjnr[jidx+1];
 171             jnrC             = jjnr[jidx+2];
 172             jnrD             = jjnr[jidx+3];
 173             j_coord_offsetA  = DIM*jnrA;
 174             j_coord_offsetB  = DIM*jnrB;
 175             j_coord_offsetC  = DIM*jnrC;
 176             j_coord_offsetD  = DIM*jnrD;
 177
 178             /* load j atom coordinates */
 179             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 180                                               x+j_coord_offsetC,x+j_coord_offsetD,
 181                                               &jx0,&jy0,&jz0);
 182
 183             /* Calculate displacement vector */
 184             dx00             = _mm_sub_ps(ix0,jx0);
 185             dy00             = _mm_sub_ps(iy0,jy0);
 186             dz00             = _mm_sub_ps(iz0,jz0);
 187
 188             /* Calculate squared distance and things based on it */
 189             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 190
 191             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 192
 193             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 194
 195             /* Load parameters for j particles */
 196             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 197                                                               charge+jnrC+0,charge+jnrD+0);
 198             vdwjidx0A        = 2*vdwtype[jnrA+0];
 199             vdwjidx0B        = 2*vdwtype[jnrB+0];
 200             vdwjidx0C        = 2*vdwtype[jnrC+0];
 201             vdwjidx0D        = 2*vdwtype[jnrD+0];
 202
 203             /**************************
 204              * CALCULATE INTERACTIONS *
 205              **************************/
 206
 207             /* Compute parameters for interactions between i and j atoms */
 208             qq00             = _mm_mul_ps(iq0,jq0);
 209             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 210                                          vdwparam+vdwioffset0+vdwjidx0B,
 211                                          vdwparam+vdwioffset0+vdwjidx0C,
 212                                          vdwparam+vdwioffset0+vdwjidx0D,
 213                                          &c6_00,&c12_00);
 214
 215             /* REACTION-FIELD ELECTROSTATICS */
 216             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 217             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 218
 219             /* LENNARD-JONES DISPERSION/REPULSION */
 220
 221             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 222             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 223             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 224             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 225             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 226
 227             /* Update potential sum for this i atom from the interaction with this j atom. */
 228             velecsum         = _mm_add_ps(velecsum,velec);
 229             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 230
 231             fscal            = _mm_add_ps(felec,fvdw);
 232
 233             /* Calculate temporary vectorial force */
 234             tx               = _mm_mul_ps(fscal,dx00);
 235             ty               = _mm_mul_ps(fscal,dy00);
 236             tz               = _mm_mul_ps(fscal,dz00);
 237
 238             /* Update vectorial force */
 239             fix0             = _mm_add_ps(fix0,tx);
 240             fiy0             = _mm_add_ps(fiy0,ty);
 241             fiz0             = _mm_add_ps(fiz0,tz);
 242
 243             fjptrA             = f+j_coord_offsetA;
 244             fjptrB             = f+j_coord_offsetB;
 245             fjptrC             = f+j_coord_offsetC;
 246             fjptrD             = f+j_coord_offsetD;
 247             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 248
 249             /* Inner loop uses 44 flops */
 250         }
 251
 252         if(jidx<j_index_end)
 253         {
 254
 255             /* Get j neighbor index, and coordinate index */
 256             jnrlistA         = jjnr[jidx];
 257             jnrlistB         = jjnr[jidx+1];
 258             jnrlistC         = jjnr[jidx+2];
 259             jnrlistD         = jjnr[jidx+3];
 260             /* Sign of each element will be negative for non-real atoms.
 261              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 262              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 263              */
 264             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 265             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 266             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 267             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 268             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 269             j_coord_offsetA  = DIM*jnrA;
 270             j_coord_offsetB  = DIM*jnrB;
 271             j_coord_offsetC  = DIM*jnrC;
 272             j_coord_offsetD  = DIM*jnrD;
 273
 274             /* load j atom coordinates */
 275             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 276                                               x+j_coord_offsetC,x+j_coord_offsetD,
 277                                               &jx0,&jy0,&jz0);
 278
 279             /* Calculate displacement vector */
 280             dx00             = _mm_sub_ps(ix0,jx0);
 281             dy00             = _mm_sub_ps(iy0,jy0);
 282             dz00             = _mm_sub_ps(iz0,jz0);
 283
 284             /* Calculate squared distance and things based on it */
 285             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 286
 287             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 288
 289             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 290
 291             /* Load parameters for j particles */
 292             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 293                                                               charge+jnrC+0,charge+jnrD+0);
 294             vdwjidx0A        = 2*vdwtype[jnrA+0];
 295             vdwjidx0B        = 2*vdwtype[jnrB+0];
 296             vdwjidx0C        = 2*vdwtype[jnrC+0];
 297             vdwjidx0D        = 2*vdwtype[jnrD+0];
 298
 299             /**************************
 300              * CALCULATE INTERACTIONS *
 301              **************************/
 302
 303             /* Compute parameters for interactions between i and j atoms */
 304             qq00             = _mm_mul_ps(iq0,jq0);
 305             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 306                                          vdwparam+vdwioffset0+vdwjidx0B,
 307                                          vdwparam+vdwioffset0+vdwjidx0C,
 308                                          vdwparam+vdwioffset0+vdwjidx0D,
 309                                          &c6_00,&c12_00);
 310
 311             /* REACTION-FIELD ELECTROSTATICS */
 312             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 313             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 314
 315             /* LENNARD-JONES DISPERSION/REPULSION */
 316
 317             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 318             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 319             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 320             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 321             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 322
 323             /* Update potential sum for this i atom from the interaction with this j atom. */
 324             velec            = _mm_andnot_ps(dummy_mask,velec);
 325             velecsum         = _mm_add_ps(velecsum,velec);
 326             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 327             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 328
 329             fscal            = _mm_add_ps(felec,fvdw);
 330
 331             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 332
 333             /* Calculate temporary vectorial force */
 334             tx               = _mm_mul_ps(fscal,dx00);
 335             ty               = _mm_mul_ps(fscal,dy00);
 336             tz               = _mm_mul_ps(fscal,dz00);
 337
 338             /* Update vectorial force */
 339             fix0             = _mm_add_ps(fix0,tx);
 340             fiy0             = _mm_add_ps(fiy0,ty);
 341             fiz0             = _mm_add_ps(fiz0,tz);
 342
 343             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 344             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 345             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 346             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 347             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 348
 349             /* Inner loop uses 44 flops */
 350         }
 351
 352         /* End of innermost loop */
 353
 354         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 355                                               f+i_coord_offset,fshift+i_shift_offset);
 356
 357         ggid                        = gid[iidx];
 358         /* Update potential energies */
 359         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 360         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 361
 362         /* Increment number of inner iterations */
 363         inneriter                  += j_index_end - j_index_start;
 364
 365         /* Outer loop uses 9 flops */
 366     }
 367
 368     /* Increment number of outer iterations */
 369     outeriter        += nri;
 370
 371     /* Update outer/inner flops */
 372
 373     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*44);
 374 }
 375 /*
 376  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_sse2_single
 377  * Electrostatics interaction: ReactionField
 378  * VdW interaction:            LennardJones
 379  * Geometry:                   Particle-Particle
 380  * Calculate force/pot:        Force
 381  */
 382 void
 383 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_sse2_single
 384                     (t_nblist                    * gmx_restrict       nlist,
 385                      rvec                        * gmx_restrict          xx,
 386                      rvec                        * gmx_restrict          ff,
 387                      t_forcerec                  * gmx_restrict          fr,
 388                      t_mdatoms                   * gmx_restrict     mdatoms,
 389                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 390                      t_nrnb                      * gmx_restrict        nrnb)
 391 {
 392     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 393      * just 0 for non-waters.
 394      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 395      * jnr indices corresponding to data put in the four positions in the SIMD register.
 396      */
 397     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 398     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 399     int              jnrA,jnrB,jnrC,jnrD;
 400     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 401     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 402     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 403     real             rcutoff_scalar;
 404     real             *shiftvec,*fshift,*x,*f;
 405     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 406     real             scratch[4*DIM];
 407     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 408     int              vdwioffset0;
 409     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 410     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 411     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 412     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 413     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 414     real             *charge;
 415     int              nvdwtype;
 416     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 417     int              *vdwtype;
 418     real             *vdwparam;
 419     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 420     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 421     __m128           dummy_mask,cutoff_mask;
 422     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 423     __m128           one     = _mm_set1_ps(1.0);
 424     __m128           two     = _mm_set1_ps(2.0);
 425     x                = xx[0];
 426     f                = ff[0];
 427
 428     nri              = nlist->nri;
 429     iinr             = nlist->iinr;
 430     jindex           = nlist->jindex;
 431     jjnr             = nlist->jjnr;
 432     shiftidx         = nlist->shift;
 433     gid              = nlist->gid;
 434     shiftvec         = fr->shift_vec[0];
 435     fshift           = fr->fshift[0];
 436     facel            = _mm_set1_ps(fr->epsfac);
 437     charge           = mdatoms->chargeA;
 438     krf              = _mm_set1_ps(fr->ic->k_rf);
 439     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 440     crf              = _mm_set1_ps(fr->ic->c_rf);
 441     nvdwtype         = fr->ntype;
 442     vdwparam         = fr->nbfp;
 443     vdwtype          = mdatoms->typeA;
 444
 445     /* Avoid stupid compiler warnings */
 446     jnrA = jnrB = jnrC = jnrD = 0;
 447     j_coord_offsetA = 0;
 448     j_coord_offsetB = 0;
 449     j_coord_offsetC = 0;
 450     j_coord_offsetD = 0;
 451
 452     outeriter        = 0;
 453     inneriter        = 0;
 454
 455     for(iidx=0;iidx<4*DIM;iidx++)
 456     {
 457         scratch[iidx] = 0.0;
 458     }
 459
 460     /* Start outer loop over neighborlists */
 461     for(iidx=0; iidx<nri; iidx++)
 462     {
 463         /* Load shift vector for this list */
 464         i_shift_offset   = DIM*shiftidx[iidx];
 465
 466         /* Load limits for loop over neighbors */
 467         j_index_start    = jindex[iidx];
 468         j_index_end      = jindex[iidx+1];
 469
 470         /* Get outer coordinate index */
 471         inr              = iinr[iidx];
 472         i_coord_offset   = DIM*inr;
 473
 474         /* Load i particle coords and add shift vector */
 475         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 476
 477         fix0             = _mm_setzero_ps();
 478         fiy0             = _mm_setzero_ps();
 479         fiz0             = _mm_setzero_ps();
 480
 481         /* Load parameters for i particles */
 482         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 483         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 484
 485         /* Start inner kernel loop */
 486         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 487         {
 488
 489             /* Get j neighbor index, and coordinate index */
 490             jnrA             = jjnr[jidx];
 491             jnrB             = jjnr[jidx+1];
 492             jnrC             = jjnr[jidx+2];
 493             jnrD             = jjnr[jidx+3];
 494             j_coord_offsetA  = DIM*jnrA;
 495             j_coord_offsetB  = DIM*jnrB;
 496             j_coord_offsetC  = DIM*jnrC;
 497             j_coord_offsetD  = DIM*jnrD;
 498
 499             /* load j atom coordinates */
 500             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 501                                               x+j_coord_offsetC,x+j_coord_offsetD,
 502                                               &jx0,&jy0,&jz0);
 503
 504             /* Calculate displacement vector */
 505             dx00             = _mm_sub_ps(ix0,jx0);
 506             dy00             = _mm_sub_ps(iy0,jy0);
 507             dz00             = _mm_sub_ps(iz0,jz0);
 508
 509             /* Calculate squared distance and things based on it */
 510             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 511
 512             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 513
 514             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 515
 516             /* Load parameters for j particles */
 517             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 518                                                               charge+jnrC+0,charge+jnrD+0);
 519             vdwjidx0A        = 2*vdwtype[jnrA+0];
 520             vdwjidx0B        = 2*vdwtype[jnrB+0];
 521             vdwjidx0C        = 2*vdwtype[jnrC+0];
 522             vdwjidx0D        = 2*vdwtype[jnrD+0];
 523
 524             /**************************
 525              * CALCULATE INTERACTIONS *
 526              **************************/
 527
 528             /* Compute parameters for interactions between i and j atoms */
 529             qq00             = _mm_mul_ps(iq0,jq0);
 530             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 531                                          vdwparam+vdwioffset0+vdwjidx0B,
 532                                          vdwparam+vdwioffset0+vdwjidx0C,
 533                                          vdwparam+vdwioffset0+vdwjidx0D,
 534                                          &c6_00,&c12_00);
 535
 536             /* REACTION-FIELD ELECTROSTATICS */
 537             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 538
 539             /* LENNARD-JONES DISPERSION/REPULSION */
 540
 541             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 542             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 543
 544             fscal            = _mm_add_ps(felec,fvdw);
 545
 546             /* Calculate temporary vectorial force */
 547             tx               = _mm_mul_ps(fscal,dx00);
 548             ty               = _mm_mul_ps(fscal,dy00);
 549             tz               = _mm_mul_ps(fscal,dz00);
 550
 551             /* Update vectorial force */
 552             fix0             = _mm_add_ps(fix0,tx);
 553             fiy0             = _mm_add_ps(fiy0,ty);
 554             fiz0             = _mm_add_ps(fiz0,tz);
 555
 556             fjptrA             = f+j_coord_offsetA;
 557             fjptrB             = f+j_coord_offsetB;
 558             fjptrC             = f+j_coord_offsetC;
 559             fjptrD             = f+j_coord_offsetD;
 560             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 561
 562             /* Inner loop uses 34 flops */
 563         }
 564
 565         if(jidx<j_index_end)
 566         {
 567
 568             /* Get j neighbor index, and coordinate index */
 569             jnrlistA         = jjnr[jidx];
 570             jnrlistB         = jjnr[jidx+1];
 571             jnrlistC         = jjnr[jidx+2];
 572             jnrlistD         = jjnr[jidx+3];
 573             /* Sign of each element will be negative for non-real atoms.
 574              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 575              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 576              */
 577             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 578             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 579             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 580             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 581             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 582             j_coord_offsetA  = DIM*jnrA;
 583             j_coord_offsetB  = DIM*jnrB;
 584             j_coord_offsetC  = DIM*jnrC;
 585             j_coord_offsetD  = DIM*jnrD;
 586
 587             /* load j atom coordinates */
 588             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 589                                               x+j_coord_offsetC,x+j_coord_offsetD,
 590                                               &jx0,&jy0,&jz0);
 591
 592             /* Calculate displacement vector */
 593             dx00             = _mm_sub_ps(ix0,jx0);
 594             dy00             = _mm_sub_ps(iy0,jy0);
 595             dz00             = _mm_sub_ps(iz0,jz0);
 596
 597             /* Calculate squared distance and things based on it */
 598             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 599
 600             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 601
 602             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 603
 604             /* Load parameters for j particles */
 605             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 606                                                               charge+jnrC+0,charge+jnrD+0);
 607             vdwjidx0A        = 2*vdwtype[jnrA+0];
 608             vdwjidx0B        = 2*vdwtype[jnrB+0];
 609             vdwjidx0C        = 2*vdwtype[jnrC+0];
 610             vdwjidx0D        = 2*vdwtype[jnrD+0];
 611
 612             /**************************
 613              * CALCULATE INTERACTIONS *
 614              **************************/
 615
 616             /* Compute parameters for interactions between i and j atoms */
 617             qq00             = _mm_mul_ps(iq0,jq0);
 618             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 619                                          vdwparam+vdwioffset0+vdwjidx0B,
 620                                          vdwparam+vdwioffset0+vdwjidx0C,
 621                                          vdwparam+vdwioffset0+vdwjidx0D,
 622                                          &c6_00,&c12_00);
 623
 624             /* REACTION-FIELD ELECTROSTATICS */
 625             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 626
 627             /* LENNARD-JONES DISPERSION/REPULSION */
 628
 629             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 630             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 631
 632             fscal            = _mm_add_ps(felec,fvdw);
 633
 634             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 635
 636             /* Calculate temporary vectorial force */
 637             tx               = _mm_mul_ps(fscal,dx00);
 638             ty               = _mm_mul_ps(fscal,dy00);
 639             tz               = _mm_mul_ps(fscal,dz00);
 640
 641             /* Update vectorial force */
 642             fix0             = _mm_add_ps(fix0,tx);
 643             fiy0             = _mm_add_ps(fiy0,ty);
 644             fiz0             = _mm_add_ps(fiz0,tz);
 645
 646             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 647             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 648             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 649             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 650             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 651
 652             /* Inner loop uses 34 flops */
 653         }
 654
 655         /* End of innermost loop */
 656
 657         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 658                                               f+i_coord_offset,fshift+i_shift_offset);
 659
 660         /* Increment number of inner iterations */
 661         inneriter                  += j_index_end - j_index_start;
 662
 663         /* Outer loop uses 7 flops */
 664     }
 665
 666     /* Increment number of outer iterations */
 667     outeriter        += nri;
 668
 669     /* Update outer/inner flops */
 670
 671     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);
 672 }