src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwLJ_GeomP1P1_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_single.h"
  48 #include "kernelutil_x86_sse4_1_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sse4_1_single
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sse4_1_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     __m128i          ewitab;
  97     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  98     real             *ewtab;
  99     __m128           dummy_mask,cutoff_mask;
 100     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 101     __m128           one     = _mm_set1_ps(1.0);
 102     __m128           two     = _mm_set1_ps(2.0);
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = _mm_set1_ps(fr->epsfac);
 115     charge           = mdatoms->chargeA;
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 121     ewtab            = fr->ic->tabq_coul_FDV0;
 122     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 123     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 124
 125     /* Avoid stupid compiler warnings */
 126     jnrA = jnrB = jnrC = jnrD = 0;
 127     j_coord_offsetA = 0;
 128     j_coord_offsetB = 0;
 129     j_coord_offsetC = 0;
 130     j_coord_offsetD = 0;
 131
 132     outeriter        = 0;
 133     inneriter        = 0;
 134
 135     for(iidx=0;iidx<4*DIM;iidx++)
 136     {
 137         scratch[iidx] = 0.0;
 138     }
 139
 140     /* Start outer loop over neighborlists */
 141     for(iidx=0; iidx<nri; iidx++)
 142     {
 143         /* Load shift vector for this list */
 144         i_shift_offset   = DIM*shiftidx[iidx];
 145
 146         /* Load limits for loop over neighbors */
 147         j_index_start    = jindex[iidx];
 148         j_index_end      = jindex[iidx+1];
 149
 150         /* Get outer coordinate index */
 151         inr              = iinr[iidx];
 152         i_coord_offset   = DIM*inr;
 153
 154         /* Load i particle coords and add shift vector */
 155         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 156
 157         fix0             = _mm_setzero_ps();
 158         fiy0             = _mm_setzero_ps();
 159         fiz0             = _mm_setzero_ps();
 160
 161         /* Load parameters for i particles */
 162         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 163         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 164
 165         /* Reset potential sums */
 166         velecsum         = _mm_setzero_ps();
 167         vvdwsum          = _mm_setzero_ps();
 168
 169         /* Start inner kernel loop */
 170         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 171         {
 172
 173             /* Get j neighbor index, and coordinate index */
 174             jnrA             = jjnr[jidx];
 175             jnrB             = jjnr[jidx+1];
 176             jnrC             = jjnr[jidx+2];
 177             jnrD             = jjnr[jidx+3];
 178             j_coord_offsetA  = DIM*jnrA;
 179             j_coord_offsetB  = DIM*jnrB;
 180             j_coord_offsetC  = DIM*jnrC;
 181             j_coord_offsetD  = DIM*jnrD;
 182
 183             /* load j atom coordinates */
 184             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 185                                               x+j_coord_offsetC,x+j_coord_offsetD,
 186                                               &jx0,&jy0,&jz0);
 187
 188             /* Calculate displacement vector */
 189             dx00             = _mm_sub_ps(ix0,jx0);
 190             dy00             = _mm_sub_ps(iy0,jy0);
 191             dz00             = _mm_sub_ps(iz0,jz0);
 192
 193             /* Calculate squared distance and things based on it */
 194             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 195
 196             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 197
 198             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 199
 200             /* Load parameters for j particles */
 201             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 202                                                               charge+jnrC+0,charge+jnrD+0);
 203             vdwjidx0A        = 2*vdwtype[jnrA+0];
 204             vdwjidx0B        = 2*vdwtype[jnrB+0];
 205             vdwjidx0C        = 2*vdwtype[jnrC+0];
 206             vdwjidx0D        = 2*vdwtype[jnrD+0];
 207
 208             /**************************
 209              * CALCULATE INTERACTIONS *
 210              **************************/
 211
 212             r00              = _mm_mul_ps(rsq00,rinv00);
 213
 214             /* Compute parameters for interactions between i and j atoms */
 215             qq00             = _mm_mul_ps(iq0,jq0);
 216             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 217                                          vdwparam+vdwioffset0+vdwjidx0B,
 218                                          vdwparam+vdwioffset0+vdwjidx0C,
 219                                          vdwparam+vdwioffset0+vdwjidx0D,
 220                                          &c6_00,&c12_00);
 221
 222             /* EWALD ELECTROSTATICS */
 223
 224             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 225             ewrt             = _mm_mul_ps(r00,ewtabscale);
 226             ewitab           = _mm_cvttps_epi32(ewrt);
 227             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 228             ewitab           = _mm_slli_epi32(ewitab,2);
 229             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 230             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 231             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 232             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 233             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 234             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 235             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 236             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 237             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 238
 239             /* LENNARD-JONES DISPERSION/REPULSION */
 240
 241             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 242             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 243             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 244             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 245             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 246
 247             /* Update potential sum for this i atom from the interaction with this j atom. */
 248             velecsum         = _mm_add_ps(velecsum,velec);
 249             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 250
 251             fscal            = _mm_add_ps(felec,fvdw);
 252
 253             /* Calculate temporary vectorial force */
 254             tx               = _mm_mul_ps(fscal,dx00);
 255             ty               = _mm_mul_ps(fscal,dy00);
 256             tz               = _mm_mul_ps(fscal,dz00);
 257
 258             /* Update vectorial force */
 259             fix0             = _mm_add_ps(fix0,tx);
 260             fiy0             = _mm_add_ps(fiy0,ty);
 261             fiz0             = _mm_add_ps(fiz0,tz);
 262
 263             fjptrA             = f+j_coord_offsetA;
 264             fjptrB             = f+j_coord_offsetB;
 265             fjptrC             = f+j_coord_offsetC;
 266             fjptrD             = f+j_coord_offsetD;
 267             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 268
 269             /* Inner loop uses 53 flops */
 270         }
 271
 272         if(jidx<j_index_end)
 273         {
 274
 275             /* Get j neighbor index, and coordinate index */
 276             jnrlistA         = jjnr[jidx];
 277             jnrlistB         = jjnr[jidx+1];
 278             jnrlistC         = jjnr[jidx+2];
 279             jnrlistD         = jjnr[jidx+3];
 280             /* Sign of each element will be negative for non-real atoms.
 281              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 282              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 283              */
 284             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 285             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 286             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 287             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 288             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 289             j_coord_offsetA  = DIM*jnrA;
 290             j_coord_offsetB  = DIM*jnrB;
 291             j_coord_offsetC  = DIM*jnrC;
 292             j_coord_offsetD  = DIM*jnrD;
 293
 294             /* load j atom coordinates */
 295             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 296                                               x+j_coord_offsetC,x+j_coord_offsetD,
 297                                               &jx0,&jy0,&jz0);
 298
 299             /* Calculate displacement vector */
 300             dx00             = _mm_sub_ps(ix0,jx0);
 301             dy00             = _mm_sub_ps(iy0,jy0);
 302             dz00             = _mm_sub_ps(iz0,jz0);
 303
 304             /* Calculate squared distance and things based on it */
 305             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 306
 307             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 308
 309             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 310
 311             /* Load parameters for j particles */
 312             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 313                                                               charge+jnrC+0,charge+jnrD+0);
 314             vdwjidx0A        = 2*vdwtype[jnrA+0];
 315             vdwjidx0B        = 2*vdwtype[jnrB+0];
 316             vdwjidx0C        = 2*vdwtype[jnrC+0];
 317             vdwjidx0D        = 2*vdwtype[jnrD+0];
 318
 319             /**************************
 320              * CALCULATE INTERACTIONS *
 321              **************************/
 322
 323             r00              = _mm_mul_ps(rsq00,rinv00);
 324             r00              = _mm_andnot_ps(dummy_mask,r00);
 325
 326             /* Compute parameters for interactions between i and j atoms */
 327             qq00             = _mm_mul_ps(iq0,jq0);
 328             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 329                                          vdwparam+vdwioffset0+vdwjidx0B,
 330                                          vdwparam+vdwioffset0+vdwjidx0C,
 331                                          vdwparam+vdwioffset0+vdwjidx0D,
 332                                          &c6_00,&c12_00);
 333
 334             /* EWALD ELECTROSTATICS */
 335
 336             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 337             ewrt             = _mm_mul_ps(r00,ewtabscale);
 338             ewitab           = _mm_cvttps_epi32(ewrt);
 339             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 340             ewitab           = _mm_slli_epi32(ewitab,2);
 341             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 342             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 343             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 344             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 345             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 346             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 347             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 348             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 349             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 350
 351             /* LENNARD-JONES DISPERSION/REPULSION */
 352
 353             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 354             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 355             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 356             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 357             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 358
 359             /* Update potential sum for this i atom from the interaction with this j atom. */
 360             velec            = _mm_andnot_ps(dummy_mask,velec);
 361             velecsum         = _mm_add_ps(velecsum,velec);
 362             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 363             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 364
 365             fscal            = _mm_add_ps(felec,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 54 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(velecsum,kernel_data->energygrp_elec+ggid);
 396         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 397
 398         /* Increment number of inner iterations */
 399         inneriter                  += j_index_end - j_index_start;
 400
 401         /* Outer loop uses 9 flops */
 402     }
 403
 404     /* Increment number of outer iterations */
 405     outeriter        += nri;
 406
 407     /* Update outer/inner flops */
 408
 409     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
 410 }
 411 /*
 412  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse4_1_single
 413  * Electrostatics interaction: Ewald
 414  * VdW interaction:            LennardJones
 415  * Geometry:                   Particle-Particle
 416  * Calculate force/pot:        Force
 417  */
 418 void
 419 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse4_1_single
 420                     (t_nblist                    * gmx_restrict       nlist,
 421                      rvec                        * gmx_restrict          xx,
 422                      rvec                        * gmx_restrict          ff,
 423                      t_forcerec                  * gmx_restrict          fr,
 424                      t_mdatoms                   * gmx_restrict     mdatoms,
 425                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 426                      t_nrnb                      * gmx_restrict        nrnb)
 427 {
 428     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 429      * just 0 for non-waters.
 430      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 431      * jnr indices corresponding to data put in the four positions in the SIMD register.
 432      */
 433     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 434     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 435     int              jnrA,jnrB,jnrC,jnrD;
 436     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 437     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 438     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 439     real             rcutoff_scalar;
 440     real             *shiftvec,*fshift,*x,*f;
 441     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 442     real             scratch[4*DIM];
 443     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 444     int              vdwioffset0;
 445     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 446     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 447     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 448     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 449     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 450     real             *charge;
 451     int              nvdwtype;
 452     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 453     int              *vdwtype;
 454     real             *vdwparam;
 455     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 456     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 457     __m128i          ewitab;
 458     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 459     real             *ewtab;
 460     __m128           dummy_mask,cutoff_mask;
 461     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 462     __m128           one     = _mm_set1_ps(1.0);
 463     __m128           two     = _mm_set1_ps(2.0);
 464     x                = xx[0];
 465     f                = ff[0];
 466
 467     nri              = nlist->nri;
 468     iinr             = nlist->iinr;
 469     jindex           = nlist->jindex;
 470     jjnr             = nlist->jjnr;
 471     shiftidx         = nlist->shift;
 472     gid              = nlist->gid;
 473     shiftvec         = fr->shift_vec[0];
 474     fshift           = fr->fshift[0];
 475     facel            = _mm_set1_ps(fr->epsfac);
 476     charge           = mdatoms->chargeA;
 477     nvdwtype         = fr->ntype;
 478     vdwparam         = fr->nbfp;
 479     vdwtype          = mdatoms->typeA;
 480
 481     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 482     ewtab            = fr->ic->tabq_coul_F;
 483     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 484     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 485
 486     /* Avoid stupid compiler warnings */
 487     jnrA = jnrB = jnrC = jnrD = 0;
 488     j_coord_offsetA = 0;
 489     j_coord_offsetB = 0;
 490     j_coord_offsetC = 0;
 491     j_coord_offsetD = 0;
 492
 493     outeriter        = 0;
 494     inneriter        = 0;
 495
 496     for(iidx=0;iidx<4*DIM;iidx++)
 497     {
 498         scratch[iidx] = 0.0;
 499     }
 500
 501     /* Start outer loop over neighborlists */
 502     for(iidx=0; iidx<nri; iidx++)
 503     {
 504         /* Load shift vector for this list */
 505         i_shift_offset   = DIM*shiftidx[iidx];
 506
 507         /* Load limits for loop over neighbors */
 508         j_index_start    = jindex[iidx];
 509         j_index_end      = jindex[iidx+1];
 510
 511         /* Get outer coordinate index */
 512         inr              = iinr[iidx];
 513         i_coord_offset   = DIM*inr;
 514
 515         /* Load i particle coords and add shift vector */
 516         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 517
 518         fix0             = _mm_setzero_ps();
 519         fiy0             = _mm_setzero_ps();
 520         fiz0             = _mm_setzero_ps();
 521
 522         /* Load parameters for i particles */
 523         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 524         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 525
 526         /* Start inner kernel loop */
 527         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 528         {
 529
 530             /* Get j neighbor index, and coordinate index */
 531             jnrA             = jjnr[jidx];
 532             jnrB             = jjnr[jidx+1];
 533             jnrC             = jjnr[jidx+2];
 534             jnrD             = jjnr[jidx+3];
 535             j_coord_offsetA  = DIM*jnrA;
 536             j_coord_offsetB  = DIM*jnrB;
 537             j_coord_offsetC  = DIM*jnrC;
 538             j_coord_offsetD  = DIM*jnrD;
 539
 540             /* load j atom coordinates */
 541             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 542                                               x+j_coord_offsetC,x+j_coord_offsetD,
 543                                               &jx0,&jy0,&jz0);
 544
 545             /* Calculate displacement vector */
 546             dx00             = _mm_sub_ps(ix0,jx0);
 547             dy00             = _mm_sub_ps(iy0,jy0);
 548             dz00             = _mm_sub_ps(iz0,jz0);
 549
 550             /* Calculate squared distance and things based on it */
 551             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 552
 553             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 554
 555             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 556
 557             /* Load parameters for j particles */
 558             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 559                                                               charge+jnrC+0,charge+jnrD+0);
 560             vdwjidx0A        = 2*vdwtype[jnrA+0];
 561             vdwjidx0B        = 2*vdwtype[jnrB+0];
 562             vdwjidx0C        = 2*vdwtype[jnrC+0];
 563             vdwjidx0D        = 2*vdwtype[jnrD+0];
 564
 565             /**************************
 566              * CALCULATE INTERACTIONS *
 567              **************************/
 568
 569             r00              = _mm_mul_ps(rsq00,rinv00);
 570
 571             /* Compute parameters for interactions between i and j atoms */
 572             qq00             = _mm_mul_ps(iq0,jq0);
 573             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 574                                          vdwparam+vdwioffset0+vdwjidx0B,
 575                                          vdwparam+vdwioffset0+vdwjidx0C,
 576                                          vdwparam+vdwioffset0+vdwjidx0D,
 577                                          &c6_00,&c12_00);
 578
 579             /* EWALD ELECTROSTATICS */
 580
 581             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 582             ewrt             = _mm_mul_ps(r00,ewtabscale);
 583             ewitab           = _mm_cvttps_epi32(ewrt);
 584             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 585             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 586                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 587                                          &ewtabF,&ewtabFn);
 588             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 589             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 590
 591             /* LENNARD-JONES DISPERSION/REPULSION */
 592
 593             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 594             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 595
 596             fscal            = _mm_add_ps(felec,fvdw);
 597
 598             /* Calculate temporary vectorial force */
 599             tx               = _mm_mul_ps(fscal,dx00);
 600             ty               = _mm_mul_ps(fscal,dy00);
 601             tz               = _mm_mul_ps(fscal,dz00);
 602
 603             /* Update vectorial force */
 604             fix0             = _mm_add_ps(fix0,tx);
 605             fiy0             = _mm_add_ps(fiy0,ty);
 606             fiz0             = _mm_add_ps(fiz0,tz);
 607
 608             fjptrA             = f+j_coord_offsetA;
 609             fjptrB             = f+j_coord_offsetB;
 610             fjptrC             = f+j_coord_offsetC;
 611             fjptrD             = f+j_coord_offsetD;
 612             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 613
 614             /* Inner loop uses 43 flops */
 615         }
 616
 617         if(jidx<j_index_end)
 618         {
 619
 620             /* Get j neighbor index, and coordinate index */
 621             jnrlistA         = jjnr[jidx];
 622             jnrlistB         = jjnr[jidx+1];
 623             jnrlistC         = jjnr[jidx+2];
 624             jnrlistD         = jjnr[jidx+3];
 625             /* Sign of each element will be negative for non-real atoms.
 626              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 627              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 628              */
 629             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 630             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 631             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 632             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 633             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 634             j_coord_offsetA  = DIM*jnrA;
 635             j_coord_offsetB  = DIM*jnrB;
 636             j_coord_offsetC  = DIM*jnrC;
 637             j_coord_offsetD  = DIM*jnrD;
 638
 639             /* load j atom coordinates */
 640             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 641                                               x+j_coord_offsetC,x+j_coord_offsetD,
 642                                               &jx0,&jy0,&jz0);
 643
 644             /* Calculate displacement vector */
 645             dx00             = _mm_sub_ps(ix0,jx0);
 646             dy00             = _mm_sub_ps(iy0,jy0);
 647             dz00             = _mm_sub_ps(iz0,jz0);
 648
 649             /* Calculate squared distance and things based on it */
 650             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 651
 652             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 653
 654             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 655
 656             /* Load parameters for j particles */
 657             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 658                                                               charge+jnrC+0,charge+jnrD+0);
 659             vdwjidx0A        = 2*vdwtype[jnrA+0];
 660             vdwjidx0B        = 2*vdwtype[jnrB+0];
 661             vdwjidx0C        = 2*vdwtype[jnrC+0];
 662             vdwjidx0D        = 2*vdwtype[jnrD+0];
 663
 664             /**************************
 665              * CALCULATE INTERACTIONS *
 666              **************************/
 667
 668             r00              = _mm_mul_ps(rsq00,rinv00);
 669             r00              = _mm_andnot_ps(dummy_mask,r00);
 670
 671             /* Compute parameters for interactions between i and j atoms */
 672             qq00             = _mm_mul_ps(iq0,jq0);
 673             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 674                                          vdwparam+vdwioffset0+vdwjidx0B,
 675                                          vdwparam+vdwioffset0+vdwjidx0C,
 676                                          vdwparam+vdwioffset0+vdwjidx0D,
 677                                          &c6_00,&c12_00);
 678
 679             /* EWALD ELECTROSTATICS */
 680
 681             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 682             ewrt             = _mm_mul_ps(r00,ewtabscale);
 683             ewitab           = _mm_cvttps_epi32(ewrt);
 684             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 685             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 686                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 687                                          &ewtabF,&ewtabFn);
 688             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 689             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 690
 691             /* LENNARD-JONES DISPERSION/REPULSION */
 692
 693             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 694             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 695
 696             fscal            = _mm_add_ps(felec,fvdw);
 697
 698             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 699
 700             /* Calculate temporary vectorial force */
 701             tx               = _mm_mul_ps(fscal,dx00);
 702             ty               = _mm_mul_ps(fscal,dy00);
 703             tz               = _mm_mul_ps(fscal,dz00);
 704
 705             /* Update vectorial force */
 706             fix0             = _mm_add_ps(fix0,tx);
 707             fiy0             = _mm_add_ps(fiy0,ty);
 708             fiz0             = _mm_add_ps(fiz0,tz);
 709
 710             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 711             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 712             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 713             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 714             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 715
 716             /* Inner loop uses 44 flops */
 717         }
 718
 719         /* End of innermost loop */
 720
 721         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 722                                               f+i_coord_offset,fshift+i_shift_offset);
 723
 724         /* Increment number of inner iterations */
 725         inneriter                  += j_index_end - j_index_start;
 726
 727         /* Outer loop uses 7 flops */
 728     }
 729
 730     /* Increment number of outer iterations */
 731     outeriter        += nri;
 732
 733     /* Update outer/inner flops */
 734
 735     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*44);
 736 }