src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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 "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_sse2_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_VF_sse2_single
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_VF_sse2_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     __m128           dummy_mask,cutoff_mask;
  96     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  97     __m128           one     = _mm_set1_ps(1.0);
  98     __m128           two     = _mm_set1_ps(2.0);
  99     x                = xx[0];
 100     f                = ff[0];
 101
 102     nri              = nlist->nri;
 103     iinr             = nlist->iinr;
 104     jindex           = nlist->jindex;
 105     jjnr             = nlist->jjnr;
 106     shiftidx         = nlist->shift;
 107     gid              = nlist->gid;
 108     shiftvec         = fr->shift_vec[0];
 109     fshift           = fr->fshift[0];
 110     facel            = _mm_set1_ps(fr->ic->epsfac);
 111     charge           = mdatoms->chargeA;
 112     krf              = _mm_set1_ps(fr->ic->k_rf);
 113     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 114     crf              = _mm_set1_ps(fr->ic->c_rf);
 115     nvdwtype         = fr->ntype;
 116     vdwparam         = fr->nbfp;
 117     vdwtype          = mdatoms->typeA;
 118
 119     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 120     rcutoff_scalar   = fr->ic->rcoulomb;
 121     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 122     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 123
 124     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 125     rvdw             = _mm_set1_ps(fr->ic->rvdw);
 126
 127     /* Avoid stupid compiler warnings */
 128     jnrA = jnrB = jnrC = jnrD = 0;
 129     j_coord_offsetA = 0;
 130     j_coord_offsetB = 0;
 131     j_coord_offsetC = 0;
 132     j_coord_offsetD = 0;
 133
 134     outeriter        = 0;
 135     inneriter        = 0;
 136
 137     for(iidx=0;iidx<4*DIM;iidx++)
 138     {
 139         scratch[iidx] = 0.0;
 140     }
 141
 142     /* Start outer loop over neighborlists */
 143     for(iidx=0; iidx<nri; iidx++)
 144     {
 145         /* Load shift vector for this list */
 146         i_shift_offset   = DIM*shiftidx[iidx];
 147
 148         /* Load limits for loop over neighbors */
 149         j_index_start    = jindex[iidx];
 150         j_index_end      = jindex[iidx+1];
 151
 152         /* Get outer coordinate index */
 153         inr              = iinr[iidx];
 154         i_coord_offset   = DIM*inr;
 155
 156         /* Load i particle coords and add shift vector */
 157         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 158
 159         fix0             = _mm_setzero_ps();
 160         fiy0             = _mm_setzero_ps();
 161         fiz0             = _mm_setzero_ps();
 162
 163         /* Load parameters for i particles */
 164         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 165         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 166
 167         /* Reset potential sums */
 168         velecsum         = _mm_setzero_ps();
 169         vvdwsum          = _mm_setzero_ps();
 170
 171         /* Start inner kernel loop */
 172         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 173         {
 174
 175             /* Get j neighbor index, and coordinate index */
 176             jnrA             = jjnr[jidx];
 177             jnrB             = jjnr[jidx+1];
 178             jnrC             = jjnr[jidx+2];
 179             jnrD             = jjnr[jidx+3];
 180             j_coord_offsetA  = DIM*jnrA;
 181             j_coord_offsetB  = DIM*jnrB;
 182             j_coord_offsetC  = DIM*jnrC;
 183             j_coord_offsetD  = DIM*jnrD;
 184
 185             /* load j atom coordinates */
 186             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 187                                               x+j_coord_offsetC,x+j_coord_offsetD,
 188                                               &jx0,&jy0,&jz0);
 189
 190             /* Calculate displacement vector */
 191             dx00             = _mm_sub_ps(ix0,jx0);
 192             dy00             = _mm_sub_ps(iy0,jy0);
 193             dz00             = _mm_sub_ps(iz0,jz0);
 194
 195             /* Calculate squared distance and things based on it */
 196             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 197
 198             rinv00           = sse2_invsqrt_f(rsq00);
 199
 200             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 201
 202             /* Load parameters for j particles */
 203             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 204                                                               charge+jnrC+0,charge+jnrD+0);
 205             vdwjidx0A        = 2*vdwtype[jnrA+0];
 206             vdwjidx0B        = 2*vdwtype[jnrB+0];
 207             vdwjidx0C        = 2*vdwtype[jnrC+0];
 208             vdwjidx0D        = 2*vdwtype[jnrD+0];
 209
 210             /**************************
 211              * CALCULATE INTERACTIONS *
 212              **************************/
 213
 214             if (gmx_mm_any_lt(rsq00,rcutoff2))
 215             {
 216
 217             /* Compute parameters for interactions between i and j atoms */
 218             qq00             = _mm_mul_ps(iq0,jq0);
 219             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 220                                          vdwparam+vdwioffset0+vdwjidx0B,
 221                                          vdwparam+vdwioffset0+vdwjidx0C,
 222                                          vdwparam+vdwioffset0+vdwjidx0D,
 223                                          &c6_00,&c12_00);
 224
 225             /* REACTION-FIELD ELECTROSTATICS */
 226             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 227             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 228
 229             /* LENNARD-JONES DISPERSION/REPULSION */
 230
 231             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 232             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 233             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 234             vvdw             = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 235                                           _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 236             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 237
 238             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 239
 240             /* Update potential sum for this i atom from the interaction with this j atom. */
 241             velec            = _mm_and_ps(velec,cutoff_mask);
 242             velecsum         = _mm_add_ps(velecsum,velec);
 243             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 244             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 245
 246             fscal            = _mm_add_ps(felec,fvdw);
 247
 248             fscal            = _mm_and_ps(fscal,cutoff_mask);
 249
 250             /* Calculate temporary vectorial force */
 251             tx               = _mm_mul_ps(fscal,dx00);
 252             ty               = _mm_mul_ps(fscal,dy00);
 253             tz               = _mm_mul_ps(fscal,dz00);
 254
 255             /* Update vectorial force */
 256             fix0             = _mm_add_ps(fix0,tx);
 257             fiy0             = _mm_add_ps(fiy0,ty);
 258             fiz0             = _mm_add_ps(fiz0,tz);
 259
 260             fjptrA             = f+j_coord_offsetA;
 261             fjptrB             = f+j_coord_offsetB;
 262             fjptrC             = f+j_coord_offsetC;
 263             fjptrD             = f+j_coord_offsetD;
 264             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 265
 266             }
 267
 268             /* Inner loop uses 54 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           = sse2_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             if (gmx_mm_any_lt(rsq00,rcutoff2))
 323             {
 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             /* REACTION-FIELD ELECTROSTATICS */
 334             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 335             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 336
 337             /* LENNARD-JONES DISPERSION/REPULSION */
 338
 339             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 340             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 341             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 342             vvdw             = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 343                                           _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 344             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 345
 346             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 347
 348             /* Update potential sum for this i atom from the interaction with this j atom. */
 349             velec            = _mm_and_ps(velec,cutoff_mask);
 350             velec            = _mm_andnot_ps(dummy_mask,velec);
 351             velecsum         = _mm_add_ps(velecsum,velec);
 352             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 353             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 354             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 355
 356             fscal            = _mm_add_ps(felec,fvdw);
 357
 358             fscal            = _mm_and_ps(fscal,cutoff_mask);
 359
 360             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 361
 362             /* Calculate temporary vectorial force */
 363             tx               = _mm_mul_ps(fscal,dx00);
 364             ty               = _mm_mul_ps(fscal,dy00);
 365             tz               = _mm_mul_ps(fscal,dz00);
 366
 367             /* Update vectorial force */
 368             fix0             = _mm_add_ps(fix0,tx);
 369             fiy0             = _mm_add_ps(fiy0,ty);
 370             fiz0             = _mm_add_ps(fiz0,tz);
 371
 372             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 373             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 374             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 375             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 376             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 377
 378             }
 379
 380             /* Inner loop uses 54 flops */
 381         }
 382
 383         /* End of innermost loop */
 384
 385         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 386                                               f+i_coord_offset,fshift+i_shift_offset);
 387
 388         ggid                        = gid[iidx];
 389         /* Update potential energies */
 390         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 391         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 392
 393         /* Increment number of inner iterations */
 394         inneriter                  += j_index_end - j_index_start;
 395
 396         /* Outer loop uses 9 flops */
 397     }
 398
 399     /* Increment number of outer iterations */
 400     outeriter        += nri;
 401
 402     /* Update outer/inner flops */
 403
 404     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
 405 }
 406 /*
 407  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_sse2_single
 408  * Electrostatics interaction: ReactionField
 409  * VdW interaction:            LennardJones
 410  * Geometry:                   Particle-Particle
 411  * Calculate force/pot:        Force
 412  */
 413 void
 414 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_sse2_single
 415                     (t_nblist                    * gmx_restrict       nlist,
 416                      rvec                        * gmx_restrict          xx,
 417                      rvec                        * gmx_restrict          ff,
 418                      struct t_forcerec           * gmx_restrict          fr,
 419                      t_mdatoms                   * gmx_restrict     mdatoms,
 420                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 421                      t_nrnb                      * gmx_restrict        nrnb)
 422 {
 423     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 424      * just 0 for non-waters.
 425      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 426      * jnr indices corresponding to data put in the four positions in the SIMD register.
 427      */
 428     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 429     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 430     int              jnrA,jnrB,jnrC,jnrD;
 431     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 432     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 433     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 434     real             rcutoff_scalar;
 435     real             *shiftvec,*fshift,*x,*f;
 436     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 437     real             scratch[4*DIM];
 438     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 439     int              vdwioffset0;
 440     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 441     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 442     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 443     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 444     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 445     real             *charge;
 446     int              nvdwtype;
 447     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 448     int              *vdwtype;
 449     real             *vdwparam;
 450     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 451     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 452     __m128           dummy_mask,cutoff_mask;
 453     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 454     __m128           one     = _mm_set1_ps(1.0);
 455     __m128           two     = _mm_set1_ps(2.0);
 456     x                = xx[0];
 457     f                = ff[0];
 458
 459     nri              = nlist->nri;
 460     iinr             = nlist->iinr;
 461     jindex           = nlist->jindex;
 462     jjnr             = nlist->jjnr;
 463     shiftidx         = nlist->shift;
 464     gid              = nlist->gid;
 465     shiftvec         = fr->shift_vec[0];
 466     fshift           = fr->fshift[0];
 467     facel            = _mm_set1_ps(fr->ic->epsfac);
 468     charge           = mdatoms->chargeA;
 469     krf              = _mm_set1_ps(fr->ic->k_rf);
 470     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 471     crf              = _mm_set1_ps(fr->ic->c_rf);
 472     nvdwtype         = fr->ntype;
 473     vdwparam         = fr->nbfp;
 474     vdwtype          = mdatoms->typeA;
 475
 476     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 477     rcutoff_scalar   = fr->ic->rcoulomb;
 478     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 479     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 480
 481     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 482     rvdw             = _mm_set1_ps(fr->ic->rvdw);
 483
 484     /* Avoid stupid compiler warnings */
 485     jnrA = jnrB = jnrC = jnrD = 0;
 486     j_coord_offsetA = 0;
 487     j_coord_offsetB = 0;
 488     j_coord_offsetC = 0;
 489     j_coord_offsetD = 0;
 490
 491     outeriter        = 0;
 492     inneriter        = 0;
 493
 494     for(iidx=0;iidx<4*DIM;iidx++)
 495     {
 496         scratch[iidx] = 0.0;
 497     }
 498
 499     /* Start outer loop over neighborlists */
 500     for(iidx=0; iidx<nri; iidx++)
 501     {
 502         /* Load shift vector for this list */
 503         i_shift_offset   = DIM*shiftidx[iidx];
 504
 505         /* Load limits for loop over neighbors */
 506         j_index_start    = jindex[iidx];
 507         j_index_end      = jindex[iidx+1];
 508
 509         /* Get outer coordinate index */
 510         inr              = iinr[iidx];
 511         i_coord_offset   = DIM*inr;
 512
 513         /* Load i particle coords and add shift vector */
 514         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 515
 516         fix0             = _mm_setzero_ps();
 517         fiy0             = _mm_setzero_ps();
 518         fiz0             = _mm_setzero_ps();
 519
 520         /* Load parameters for i particles */
 521         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 522         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 523
 524         /* Start inner kernel loop */
 525         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 526         {
 527
 528             /* Get j neighbor index, and coordinate index */
 529             jnrA             = jjnr[jidx];
 530             jnrB             = jjnr[jidx+1];
 531             jnrC             = jjnr[jidx+2];
 532             jnrD             = jjnr[jidx+3];
 533             j_coord_offsetA  = DIM*jnrA;
 534             j_coord_offsetB  = DIM*jnrB;
 535             j_coord_offsetC  = DIM*jnrC;
 536             j_coord_offsetD  = DIM*jnrD;
 537
 538             /* load j atom coordinates */
 539             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 540                                               x+j_coord_offsetC,x+j_coord_offsetD,
 541                                               &jx0,&jy0,&jz0);
 542
 543             /* Calculate displacement vector */
 544             dx00             = _mm_sub_ps(ix0,jx0);
 545             dy00             = _mm_sub_ps(iy0,jy0);
 546             dz00             = _mm_sub_ps(iz0,jz0);
 547
 548             /* Calculate squared distance and things based on it */
 549             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 550
 551             rinv00           = sse2_invsqrt_f(rsq00);
 552
 553             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 554
 555             /* Load parameters for j particles */
 556             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 557                                                               charge+jnrC+0,charge+jnrD+0);
 558             vdwjidx0A        = 2*vdwtype[jnrA+0];
 559             vdwjidx0B        = 2*vdwtype[jnrB+0];
 560             vdwjidx0C        = 2*vdwtype[jnrC+0];
 561             vdwjidx0D        = 2*vdwtype[jnrD+0];
 562
 563             /**************************
 564              * CALCULATE INTERACTIONS *
 565              **************************/
 566
 567             if (gmx_mm_any_lt(rsq00,rcutoff2))
 568             {
 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             /* REACTION-FIELD ELECTROSTATICS */
 579             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 580
 581             /* LENNARD-JONES DISPERSION/REPULSION */
 582
 583             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 584             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 585
 586             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 587
 588             fscal            = _mm_add_ps(felec,fvdw);
 589
 590             fscal            = _mm_and_ps(fscal,cutoff_mask);
 591
 592             /* Calculate temporary vectorial force */
 593             tx               = _mm_mul_ps(fscal,dx00);
 594             ty               = _mm_mul_ps(fscal,dy00);
 595             tz               = _mm_mul_ps(fscal,dz00);
 596
 597             /* Update vectorial force */
 598             fix0             = _mm_add_ps(fix0,tx);
 599             fiy0             = _mm_add_ps(fiy0,ty);
 600             fiz0             = _mm_add_ps(fiz0,tz);
 601
 602             fjptrA             = f+j_coord_offsetA;
 603             fjptrB             = f+j_coord_offsetB;
 604             fjptrC             = f+j_coord_offsetC;
 605             fjptrD             = f+j_coord_offsetD;
 606             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 607
 608             }
 609
 610             /* Inner loop uses 37 flops */
 611         }
 612
 613         if(jidx<j_index_end)
 614         {
 615
 616             /* Get j neighbor index, and coordinate index */
 617             jnrlistA         = jjnr[jidx];
 618             jnrlistB         = jjnr[jidx+1];
 619             jnrlistC         = jjnr[jidx+2];
 620             jnrlistD         = jjnr[jidx+3];
 621             /* Sign of each element will be negative for non-real atoms.
 622              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 623              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 624              */
 625             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 626             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 627             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 628             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 629             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 630             j_coord_offsetA  = DIM*jnrA;
 631             j_coord_offsetB  = DIM*jnrB;
 632             j_coord_offsetC  = DIM*jnrC;
 633             j_coord_offsetD  = DIM*jnrD;
 634
 635             /* load j atom coordinates */
 636             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 637                                               x+j_coord_offsetC,x+j_coord_offsetD,
 638                                               &jx0,&jy0,&jz0);
 639
 640             /* Calculate displacement vector */
 641             dx00             = _mm_sub_ps(ix0,jx0);
 642             dy00             = _mm_sub_ps(iy0,jy0);
 643             dz00             = _mm_sub_ps(iz0,jz0);
 644
 645             /* Calculate squared distance and things based on it */
 646             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 647
 648             rinv00           = sse2_invsqrt_f(rsq00);
 649
 650             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 651
 652             /* Load parameters for j particles */
 653             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 654                                                               charge+jnrC+0,charge+jnrD+0);
 655             vdwjidx0A        = 2*vdwtype[jnrA+0];
 656             vdwjidx0B        = 2*vdwtype[jnrB+0];
 657             vdwjidx0C        = 2*vdwtype[jnrC+0];
 658             vdwjidx0D        = 2*vdwtype[jnrD+0];
 659
 660             /**************************
 661              * CALCULATE INTERACTIONS *
 662              **************************/
 663
 664             if (gmx_mm_any_lt(rsq00,rcutoff2))
 665             {
 666
 667             /* Compute parameters for interactions between i and j atoms */
 668             qq00             = _mm_mul_ps(iq0,jq0);
 669             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 670                                          vdwparam+vdwioffset0+vdwjidx0B,
 671                                          vdwparam+vdwioffset0+vdwjidx0C,
 672                                          vdwparam+vdwioffset0+vdwjidx0D,
 673                                          &c6_00,&c12_00);
 674
 675             /* REACTION-FIELD ELECTROSTATICS */
 676             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 677
 678             /* LENNARD-JONES DISPERSION/REPULSION */
 679
 680             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 681             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 682
 683             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 684
 685             fscal            = _mm_add_ps(felec,fvdw);
 686
 687             fscal            = _mm_and_ps(fscal,cutoff_mask);
 688
 689             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 690
 691             /* Calculate temporary vectorial force */
 692             tx               = _mm_mul_ps(fscal,dx00);
 693             ty               = _mm_mul_ps(fscal,dy00);
 694             tz               = _mm_mul_ps(fscal,dz00);
 695
 696             /* Update vectorial force */
 697             fix0             = _mm_add_ps(fix0,tx);
 698             fiy0             = _mm_add_ps(fiy0,ty);
 699             fiz0             = _mm_add_ps(fiz0,tz);
 700
 701             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 702             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 703             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 704             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 705             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 706
 707             }
 708
 709             /* Inner loop uses 37 flops */
 710         }
 711
 712         /* End of innermost loop */
 713
 714         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 715                                               f+i_coord_offset,fshift+i_shift_offset);
 716
 717         /* Increment number of inner iterations */
 718         inneriter                  += j_index_end - j_index_start;
 719
 720         /* Outer loop uses 7 flops */
 721     }
 722
 723     /* Increment number of outer iterations */
 724     outeriter        += nri;
 725
 726     /* Update outer/inner flops */
 727
 728     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);
 729 }