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

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, 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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse4_1_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sse4_1_single
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sse4_1_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  80     real             scratch[4*DIM];
  81     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  85     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  86     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  87     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     int              nvdwtype;
  90     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  91     int              *vdwtype;
  92     real             *vdwparam;
  93     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  94     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  95     __m128i          ewitab;
  96     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  97     real             *ewtab;
  98     __m128           dummy_mask,cutoff_mask;
  99     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 100     __m128           one     = _mm_set1_ps(1.0);
 101     __m128           two     = _mm_set1_ps(2.0);
 102     x                = xx[0];
 103     f                = ff[0];
 104
 105     nri              = nlist->nri;
 106     iinr             = nlist->iinr;
 107     jindex           = nlist->jindex;
 108     jjnr             = nlist->jjnr;
 109     shiftidx         = nlist->shift;
 110     gid              = nlist->gid;
 111     shiftvec         = fr->shift_vec[0];
 112     fshift           = fr->fshift[0];
 113     facel            = _mm_set1_ps(fr->ic->epsfac);
 114     charge           = mdatoms->chargeA;
 115     nvdwtype         = fr->ntype;
 116     vdwparam         = fr->nbfp;
 117     vdwtype          = mdatoms->typeA;
 118
 119     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 120     ewtab            = fr->ic->tabq_coul_FDV0;
 121     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 122     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 123
 124     /* Avoid stupid compiler warnings */
 125     jnrA = jnrB = jnrC = jnrD = 0;
 126     j_coord_offsetA = 0;
 127     j_coord_offsetB = 0;
 128     j_coord_offsetC = 0;
 129     j_coord_offsetD = 0;
 130
 131     outeriter        = 0;
 132     inneriter        = 0;
 133
 134     for(iidx=0;iidx<4*DIM;iidx++)
 135     {
 136         scratch[iidx] = 0.0;
 137     }
 138
 139     /* Start outer loop over neighborlists */
 140     for(iidx=0; iidx<nri; iidx++)
 141     {
 142         /* Load shift vector for this list */
 143         i_shift_offset   = DIM*shiftidx[iidx];
 144
 145         /* Load limits for loop over neighbors */
 146         j_index_start    = jindex[iidx];
 147         j_index_end      = jindex[iidx+1];
 148
 149         /* Get outer coordinate index */
 150         inr              = iinr[iidx];
 151         i_coord_offset   = DIM*inr;
 152
 153         /* Load i particle coords and add shift vector */
 154         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 155
 156         fix0             = _mm_setzero_ps();
 157         fiy0             = _mm_setzero_ps();
 158         fiz0             = _mm_setzero_ps();
 159
 160         /* Load parameters for i particles */
 161         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 162         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 163
 164         /* Reset potential sums */
 165         velecsum         = _mm_setzero_ps();
 166         vvdwsum          = _mm_setzero_ps();
 167
 168         /* Start inner kernel loop */
 169         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 170         {
 171
 172             /* Get j neighbor index, and coordinate index */
 173             jnrA             = jjnr[jidx];
 174             jnrB             = jjnr[jidx+1];
 175             jnrC             = jjnr[jidx+2];
 176             jnrD             = jjnr[jidx+3];
 177             j_coord_offsetA  = DIM*jnrA;
 178             j_coord_offsetB  = DIM*jnrB;
 179             j_coord_offsetC  = DIM*jnrC;
 180             j_coord_offsetD  = DIM*jnrD;
 181
 182             /* load j atom coordinates */
 183             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 184                                               x+j_coord_offsetC,x+j_coord_offsetD,
 185                                               &jx0,&jy0,&jz0);
 186
 187             /* Calculate displacement vector */
 188             dx00             = _mm_sub_ps(ix0,jx0);
 189             dy00             = _mm_sub_ps(iy0,jy0);
 190             dz00             = _mm_sub_ps(iz0,jz0);
 191
 192             /* Calculate squared distance and things based on it */
 193             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 194
 195             rinv00           = sse41_invsqrt_f(rsq00);
 196
 197             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 198
 199             /* Load parameters for j particles */
 200             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 201                                                               charge+jnrC+0,charge+jnrD+0);
 202             vdwjidx0A        = 2*vdwtype[jnrA+0];
 203             vdwjidx0B        = 2*vdwtype[jnrB+0];
 204             vdwjidx0C        = 2*vdwtype[jnrC+0];
 205             vdwjidx0D        = 2*vdwtype[jnrD+0];
 206
 207             /**************************
 208              * CALCULATE INTERACTIONS *
 209              **************************/
 210
 211             r00              = _mm_mul_ps(rsq00,rinv00);
 212
 213             /* Compute parameters for interactions between i and j atoms */
 214             qq00             = _mm_mul_ps(iq0,jq0);
 215             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 216                                          vdwparam+vdwioffset0+vdwjidx0B,
 217                                          vdwparam+vdwioffset0+vdwjidx0C,
 218                                          vdwparam+vdwioffset0+vdwjidx0D,
 219                                          &c6_00,&c12_00);
 220
 221             /* EWALD ELECTROSTATICS */
 222
 223             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 224             ewrt             = _mm_mul_ps(r00,ewtabscale);
 225             ewitab           = _mm_cvttps_epi32(ewrt);
 226             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 227             ewitab           = _mm_slli_epi32(ewitab,2);
 228             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 229             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 230             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 231             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 232             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 233             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 234             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 235             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 236             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 237
 238             /* LENNARD-JONES DISPERSION/REPULSION */
 239
 240             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 241             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 242             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 243             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 244             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 245
 246             /* Update potential sum for this i atom from the interaction with this j atom. */
 247             velecsum         = _mm_add_ps(velecsum,velec);
 248             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 249
 250             fscal            = _mm_add_ps(felec,fvdw);
 251
 252             /* Calculate temporary vectorial force */
 253             tx               = _mm_mul_ps(fscal,dx00);
 254             ty               = _mm_mul_ps(fscal,dy00);
 255             tz               = _mm_mul_ps(fscal,dz00);
 256
 257             /* Update vectorial force */
 258             fix0             = _mm_add_ps(fix0,tx);
 259             fiy0             = _mm_add_ps(fiy0,ty);
 260             fiz0             = _mm_add_ps(fiz0,tz);
 261
 262             fjptrA             = f+j_coord_offsetA;
 263             fjptrB             = f+j_coord_offsetB;
 264             fjptrC             = f+j_coord_offsetC;
 265             fjptrD             = f+j_coord_offsetD;
 266             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 267
 268             /* Inner loop uses 53 flops */
 269         }
 270
 271         if(jidx<j_index_end)
 272         {
 273
 274             /* Get j neighbor index, and coordinate index */
 275             jnrlistA         = jjnr[jidx];
 276             jnrlistB         = jjnr[jidx+1];
 277             jnrlistC         = jjnr[jidx+2];
 278             jnrlistD         = jjnr[jidx+3];
 279             /* Sign of each element will be negative for non-real atoms.
 280              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 281              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 282              */
 283             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 284             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 285             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 286             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 287             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 288             j_coord_offsetA  = DIM*jnrA;
 289             j_coord_offsetB  = DIM*jnrB;
 290             j_coord_offsetC  = DIM*jnrC;
 291             j_coord_offsetD  = DIM*jnrD;
 292
 293             /* load j atom coordinates */
 294             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 295                                               x+j_coord_offsetC,x+j_coord_offsetD,
 296                                               &jx0,&jy0,&jz0);
 297
 298             /* Calculate displacement vector */
 299             dx00             = _mm_sub_ps(ix0,jx0);
 300             dy00             = _mm_sub_ps(iy0,jy0);
 301             dz00             = _mm_sub_ps(iz0,jz0);
 302
 303             /* Calculate squared distance and things based on it */
 304             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 305
 306             rinv00           = sse41_invsqrt_f(rsq00);
 307
 308             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 309
 310             /* Load parameters for j particles */
 311             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 312                                                               charge+jnrC+0,charge+jnrD+0);
 313             vdwjidx0A        = 2*vdwtype[jnrA+0];
 314             vdwjidx0B        = 2*vdwtype[jnrB+0];
 315             vdwjidx0C        = 2*vdwtype[jnrC+0];
 316             vdwjidx0D        = 2*vdwtype[jnrD+0];
 317
 318             /**************************
 319              * CALCULATE INTERACTIONS *
 320              **************************/
 321
 322             r00              = _mm_mul_ps(rsq00,rinv00);
 323             r00              = _mm_andnot_ps(dummy_mask,r00);
 324
 325             /* Compute parameters for interactions between i and j atoms */
 326             qq00             = _mm_mul_ps(iq0,jq0);
 327             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 328                                          vdwparam+vdwioffset0+vdwjidx0B,
 329                                          vdwparam+vdwioffset0+vdwjidx0C,
 330                                          vdwparam+vdwioffset0+vdwjidx0D,
 331                                          &c6_00,&c12_00);
 332
 333             /* EWALD ELECTROSTATICS */
 334
 335             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 336             ewrt             = _mm_mul_ps(r00,ewtabscale);
 337             ewitab           = _mm_cvttps_epi32(ewrt);
 338             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 339             ewitab           = _mm_slli_epi32(ewitab,2);
 340             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 341             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 342             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 343             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 344             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 345             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 346             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 347             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 348             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 349
 350             /* LENNARD-JONES DISPERSION/REPULSION */
 351
 352             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 353             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 354             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 355             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 356             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 357
 358             /* Update potential sum for this i atom from the interaction with this j atom. */
 359             velec            = _mm_andnot_ps(dummy_mask,velec);
 360             velecsum         = _mm_add_ps(velecsum,velec);
 361             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 362             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 363
 364             fscal            = _mm_add_ps(felec,fvdw);
 365
 366             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 367
 368             /* Calculate temporary vectorial force */
 369             tx               = _mm_mul_ps(fscal,dx00);
 370             ty               = _mm_mul_ps(fscal,dy00);
 371             tz               = _mm_mul_ps(fscal,dz00);
 372
 373             /* Update vectorial force */
 374             fix0             = _mm_add_ps(fix0,tx);
 375             fiy0             = _mm_add_ps(fiy0,ty);
 376             fiz0             = _mm_add_ps(fiz0,tz);
 377
 378             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 379             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 380             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 381             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 382             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 383
 384             /* Inner loop uses 54 flops */
 385         }
 386
 387         /* End of innermost loop */
 388
 389         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 390                                               f+i_coord_offset,fshift+i_shift_offset);
 391
 392         ggid                        = gid[iidx];
 393         /* Update potential energies */
 394         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 395         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 396
 397         /* Increment number of inner iterations */
 398         inneriter                  += j_index_end - j_index_start;
 399
 400         /* Outer loop uses 9 flops */
 401     }
 402
 403     /* Increment number of outer iterations */
 404     outeriter        += nri;
 405
 406     /* Update outer/inner flops */
 407
 408     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
 409 }
 410 /*
 411  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse4_1_single
 412  * Electrostatics interaction: Ewald
 413  * VdW interaction:            LennardJones
 414  * Geometry:                   Particle-Particle
 415  * Calculate force/pot:        Force
 416  */
 417 void
 418 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse4_1_single
 419                     (t_nblist                    * gmx_restrict       nlist,
 420                      rvec                        * gmx_restrict          xx,
 421                      rvec                        * gmx_restrict          ff,
 422                      struct t_forcerec           * gmx_restrict          fr,
 423                      t_mdatoms                   * gmx_restrict     mdatoms,
 424                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 425                      t_nrnb                      * gmx_restrict        nrnb)
 426 {
 427     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 428      * just 0 for non-waters.
 429      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 430      * jnr indices corresponding to data put in the four positions in the SIMD register.
 431      */
 432     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 433     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 434     int              jnrA,jnrB,jnrC,jnrD;
 435     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 436     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 437     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 438     real             rcutoff_scalar;
 439     real             *shiftvec,*fshift,*x,*f;
 440     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 441     real             scratch[4*DIM];
 442     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 443     int              vdwioffset0;
 444     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 445     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 446     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 447     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 448     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 449     real             *charge;
 450     int              nvdwtype;
 451     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 452     int              *vdwtype;
 453     real             *vdwparam;
 454     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 455     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 456     __m128i          ewitab;
 457     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 458     real             *ewtab;
 459     __m128           dummy_mask,cutoff_mask;
 460     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 461     __m128           one     = _mm_set1_ps(1.0);
 462     __m128           two     = _mm_set1_ps(2.0);
 463     x                = xx[0];
 464     f                = ff[0];
 465
 466     nri              = nlist->nri;
 467     iinr             = nlist->iinr;
 468     jindex           = nlist->jindex;
 469     jjnr             = nlist->jjnr;
 470     shiftidx         = nlist->shift;
 471     gid              = nlist->gid;
 472     shiftvec         = fr->shift_vec[0];
 473     fshift           = fr->fshift[0];
 474     facel            = _mm_set1_ps(fr->ic->epsfac);
 475     charge           = mdatoms->chargeA;
 476     nvdwtype         = fr->ntype;
 477     vdwparam         = fr->nbfp;
 478     vdwtype          = mdatoms->typeA;
 479
 480     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 481     ewtab            = fr->ic->tabq_coul_F;
 482     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 483     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 484
 485     /* Avoid stupid compiler warnings */
 486     jnrA = jnrB = jnrC = jnrD = 0;
 487     j_coord_offsetA = 0;
 488     j_coord_offsetB = 0;
 489     j_coord_offsetC = 0;
 490     j_coord_offsetD = 0;
 491
 492     outeriter        = 0;
 493     inneriter        = 0;
 494
 495     for(iidx=0;iidx<4*DIM;iidx++)
 496     {
 497         scratch[iidx] = 0.0;
 498     }
 499
 500     /* Start outer loop over neighborlists */
 501     for(iidx=0; iidx<nri; iidx++)
 502     {
 503         /* Load shift vector for this list */
 504         i_shift_offset   = DIM*shiftidx[iidx];
 505
 506         /* Load limits for loop over neighbors */
 507         j_index_start    = jindex[iidx];
 508         j_index_end      = jindex[iidx+1];
 509
 510         /* Get outer coordinate index */
 511         inr              = iinr[iidx];
 512         i_coord_offset   = DIM*inr;
 513
 514         /* Load i particle coords and add shift vector */
 515         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 516
 517         fix0             = _mm_setzero_ps();
 518         fiy0             = _mm_setzero_ps();
 519         fiz0             = _mm_setzero_ps();
 520
 521         /* Load parameters for i particles */
 522         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 523         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 524
 525         /* Start inner kernel loop */
 526         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 527         {
 528
 529             /* Get j neighbor index, and coordinate index */
 530             jnrA             = jjnr[jidx];
 531             jnrB             = jjnr[jidx+1];
 532             jnrC             = jjnr[jidx+2];
 533             jnrD             = jjnr[jidx+3];
 534             j_coord_offsetA  = DIM*jnrA;
 535             j_coord_offsetB  = DIM*jnrB;
 536             j_coord_offsetC  = DIM*jnrC;
 537             j_coord_offsetD  = DIM*jnrD;
 538
 539             /* load j atom coordinates */
 540             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 541                                               x+j_coord_offsetC,x+j_coord_offsetD,
 542                                               &jx0,&jy0,&jz0);
 543
 544             /* Calculate displacement vector */
 545             dx00             = _mm_sub_ps(ix0,jx0);
 546             dy00             = _mm_sub_ps(iy0,jy0);
 547             dz00             = _mm_sub_ps(iz0,jz0);
 548
 549             /* Calculate squared distance and things based on it */
 550             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 551
 552             rinv00           = sse41_invsqrt_f(rsq00);
 553
 554             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 555
 556             /* Load parameters for j particles */
 557             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 558                                                               charge+jnrC+0,charge+jnrD+0);
 559             vdwjidx0A        = 2*vdwtype[jnrA+0];
 560             vdwjidx0B        = 2*vdwtype[jnrB+0];
 561             vdwjidx0C        = 2*vdwtype[jnrC+0];
 562             vdwjidx0D        = 2*vdwtype[jnrD+0];
 563
 564             /**************************
 565              * CALCULATE INTERACTIONS *
 566              **************************/
 567
 568             r00              = _mm_mul_ps(rsq00,rinv00);
 569
 570             /* Compute parameters for interactions between i and j atoms */
 571             qq00             = _mm_mul_ps(iq0,jq0);
 572             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 573                                          vdwparam+vdwioffset0+vdwjidx0B,
 574                                          vdwparam+vdwioffset0+vdwjidx0C,
 575                                          vdwparam+vdwioffset0+vdwjidx0D,
 576                                          &c6_00,&c12_00);
 577
 578             /* EWALD ELECTROSTATICS */
 579
 580             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 581             ewrt             = _mm_mul_ps(r00,ewtabscale);
 582             ewitab           = _mm_cvttps_epi32(ewrt);
 583             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 584             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 585                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 586                                          &ewtabF,&ewtabFn);
 587             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 588             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 589
 590             /* LENNARD-JONES DISPERSION/REPULSION */
 591
 592             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 593             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 594
 595             fscal            = _mm_add_ps(felec,fvdw);
 596
 597             /* Calculate temporary vectorial force */
 598             tx               = _mm_mul_ps(fscal,dx00);
 599             ty               = _mm_mul_ps(fscal,dy00);
 600             tz               = _mm_mul_ps(fscal,dz00);
 601
 602             /* Update vectorial force */
 603             fix0             = _mm_add_ps(fix0,tx);
 604             fiy0             = _mm_add_ps(fiy0,ty);
 605             fiz0             = _mm_add_ps(fiz0,tz);
 606
 607             fjptrA             = f+j_coord_offsetA;
 608             fjptrB             = f+j_coord_offsetB;
 609             fjptrC             = f+j_coord_offsetC;
 610             fjptrD             = f+j_coord_offsetD;
 611             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 612
 613             /* Inner loop uses 43 flops */
 614         }
 615
 616         if(jidx<j_index_end)
 617         {
 618
 619             /* Get j neighbor index, and coordinate index */
 620             jnrlistA         = jjnr[jidx];
 621             jnrlistB         = jjnr[jidx+1];
 622             jnrlistC         = jjnr[jidx+2];
 623             jnrlistD         = jjnr[jidx+3];
 624             /* Sign of each element will be negative for non-real atoms.
 625              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 626              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 627              */
 628             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 629             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 630             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 631             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 632             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 633             j_coord_offsetA  = DIM*jnrA;
 634             j_coord_offsetB  = DIM*jnrB;
 635             j_coord_offsetC  = DIM*jnrC;
 636             j_coord_offsetD  = DIM*jnrD;
 637
 638             /* load j atom coordinates */
 639             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 640                                               x+j_coord_offsetC,x+j_coord_offsetD,
 641                                               &jx0,&jy0,&jz0);
 642
 643             /* Calculate displacement vector */
 644             dx00             = _mm_sub_ps(ix0,jx0);
 645             dy00             = _mm_sub_ps(iy0,jy0);
 646             dz00             = _mm_sub_ps(iz0,jz0);
 647
 648             /* Calculate squared distance and things based on it */
 649             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 650
 651             rinv00           = sse41_invsqrt_f(rsq00);
 652
 653             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 654
 655             /* Load parameters for j particles */
 656             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 657                                                               charge+jnrC+0,charge+jnrD+0);
 658             vdwjidx0A        = 2*vdwtype[jnrA+0];
 659             vdwjidx0B        = 2*vdwtype[jnrB+0];
 660             vdwjidx0C        = 2*vdwtype[jnrC+0];
 661             vdwjidx0D        = 2*vdwtype[jnrD+0];
 662
 663             /**************************
 664              * CALCULATE INTERACTIONS *
 665              **************************/
 666
 667             r00              = _mm_mul_ps(rsq00,rinv00);
 668             r00              = _mm_andnot_ps(dummy_mask,r00);
 669
 670             /* Compute parameters for interactions between i and j atoms */
 671             qq00             = _mm_mul_ps(iq0,jq0);
 672             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 673                                          vdwparam+vdwioffset0+vdwjidx0B,
 674                                          vdwparam+vdwioffset0+vdwjidx0C,
 675                                          vdwparam+vdwioffset0+vdwjidx0D,
 676                                          &c6_00,&c12_00);
 677
 678             /* EWALD ELECTROSTATICS */
 679
 680             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 681             ewrt             = _mm_mul_ps(r00,ewtabscale);
 682             ewitab           = _mm_cvttps_epi32(ewrt);
 683             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 684             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 685                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 686                                          &ewtabF,&ewtabFn);
 687             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 688             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 689
 690             /* LENNARD-JONES DISPERSION/REPULSION */
 691
 692             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 693             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 694
 695             fscal            = _mm_add_ps(felec,fvdw);
 696
 697             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 698
 699             /* Calculate temporary vectorial force */
 700             tx               = _mm_mul_ps(fscal,dx00);
 701             ty               = _mm_mul_ps(fscal,dy00);
 702             tz               = _mm_mul_ps(fscal,dz00);
 703
 704             /* Update vectorial force */
 705             fix0             = _mm_add_ps(fix0,tx);
 706             fiy0             = _mm_add_ps(fiy0,ty);
 707             fiz0             = _mm_add_ps(fiz0,tz);
 708
 709             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 710             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 711             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 712             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 713             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 714
 715             /* Inner loop uses 44 flops */
 716         }
 717
 718         /* End of innermost loop */
 719
 720         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 721                                               f+i_coord_offset,fshift+i_shift_offset);
 722
 723         /* Increment number of inner iterations */
 724         inneriter                  += j_index_end - j_index_start;
 725
 726         /* Outer loop uses 7 flops */
 727     }
 728
 729     /* Increment number of outer iterations */
 730     outeriter        += nri;
 731
 732     /* Update outer/inner flops */
 733
 734     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*44);
 735 }