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, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_single.h"
  48 #include "kernelutil_x86_sse2_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_VF_sse2_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_VF_sse2_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  86     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  89     real             *charge;
  90     int              nvdwtype;
  91     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  92     int              *vdwtype;
  93     real             *vdwparam;
  94     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  95     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  96     __m128           dummy_mask,cutoff_mask;
  97     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  98     __m128           one     = _mm_set1_ps(1.0);
  99     __m128           two     = _mm_set1_ps(2.0);
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     facel            = _mm_set1_ps(fr->epsfac);
 112     charge           = mdatoms->chargeA;
 113     krf              = _mm_set1_ps(fr->ic->k_rf);
 114     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 115     crf              = _mm_set1_ps(fr->ic->c_rf);
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 121     rcutoff_scalar   = fr->rcoulomb;
 122     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 123     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 124
 125     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 126     rvdw             = _mm_set1_ps(fr->rvdw);
 127
 128     /* Avoid stupid compiler warnings */
 129     jnrA = jnrB = jnrC = jnrD = 0;
 130     j_coord_offsetA = 0;
 131     j_coord_offsetB = 0;
 132     j_coord_offsetC = 0;
 133     j_coord_offsetD = 0;
 134
 135     outeriter        = 0;
 136     inneriter        = 0;
 137
 138     for(iidx=0;iidx<4*DIM;iidx++)
 139     {
 140         scratch[iidx] = 0.0;
 141     }
 142
 143     /* Start outer loop over neighborlists */
 144     for(iidx=0; iidx<nri; iidx++)
 145     {
 146         /* Load shift vector for this list */
 147         i_shift_offset   = DIM*shiftidx[iidx];
 148
 149         /* Load limits for loop over neighbors */
 150         j_index_start    = jindex[iidx];
 151         j_index_end      = jindex[iidx+1];
 152
 153         /* Get outer coordinate index */
 154         inr              = iinr[iidx];
 155         i_coord_offset   = DIM*inr;
 156
 157         /* Load i particle coords and add shift vector */
 158         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 159
 160         fix0             = _mm_setzero_ps();
 161         fiy0             = _mm_setzero_ps();
 162         fiz0             = _mm_setzero_ps();
 163
 164         /* Load parameters for i particles */
 165         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 166         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 167
 168         /* Reset potential sums */
 169         velecsum         = _mm_setzero_ps();
 170         vvdwsum          = _mm_setzero_ps();
 171
 172         /* Start inner kernel loop */
 173         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 174         {
 175
 176             /* Get j neighbor index, and coordinate index */
 177             jnrA             = jjnr[jidx];
 178             jnrB             = jjnr[jidx+1];
 179             jnrC             = jjnr[jidx+2];
 180             jnrD             = jjnr[jidx+3];
 181             j_coord_offsetA  = DIM*jnrA;
 182             j_coord_offsetB  = DIM*jnrB;
 183             j_coord_offsetC  = DIM*jnrC;
 184             j_coord_offsetD  = DIM*jnrD;
 185
 186             /* load j atom coordinates */
 187             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 188                                               x+j_coord_offsetC,x+j_coord_offsetD,
 189                                               &jx0,&jy0,&jz0);
 190
 191             /* Calculate displacement vector */
 192             dx00             = _mm_sub_ps(ix0,jx0);
 193             dy00             = _mm_sub_ps(iy0,jy0);
 194             dz00             = _mm_sub_ps(iz0,jz0);
 195
 196             /* Calculate squared distance and things based on it */
 197             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 198
 199             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 200
 201             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 202
 203             /* Load parameters for j particles */
 204             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 205                                                               charge+jnrC+0,charge+jnrD+0);
 206             vdwjidx0A        = 2*vdwtype[jnrA+0];
 207             vdwjidx0B        = 2*vdwtype[jnrB+0];
 208             vdwjidx0C        = 2*vdwtype[jnrC+0];
 209             vdwjidx0D        = 2*vdwtype[jnrD+0];
 210
 211             /**************************
 212              * CALCULATE INTERACTIONS *
 213              **************************/
 214
 215             if (gmx_mm_any_lt(rsq00,rcutoff2))
 216             {
 217
 218             /* Compute parameters for interactions between i and j atoms */
 219             qq00             = _mm_mul_ps(iq0,jq0);
 220             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 221                                          vdwparam+vdwioffset0+vdwjidx0B,
 222                                          vdwparam+vdwioffset0+vdwjidx0C,
 223                                          vdwparam+vdwioffset0+vdwjidx0D,
 224                                          &c6_00,&c12_00);
 225
 226             /* REACTION-FIELD ELECTROSTATICS */
 227             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 228             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 229
 230             /* LENNARD-JONES DISPERSION/REPULSION */
 231
 232             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 233             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 234             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 235             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) ,
 236                                           _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 237             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 238
 239             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 240
 241             /* Update potential sum for this i atom from the interaction with this j atom. */
 242             velec            = _mm_and_ps(velec,cutoff_mask);
 243             velecsum         = _mm_add_ps(velecsum,velec);
 244             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 245             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 246
 247             fscal            = _mm_add_ps(felec,fvdw);
 248
 249             fscal            = _mm_and_ps(fscal,cutoff_mask);
 250
 251             /* Calculate temporary vectorial force */
 252             tx               = _mm_mul_ps(fscal,dx00);
 253             ty               = _mm_mul_ps(fscal,dy00);
 254             tz               = _mm_mul_ps(fscal,dz00);
 255
 256             /* Update vectorial force */
 257             fix0             = _mm_add_ps(fix0,tx);
 258             fiy0             = _mm_add_ps(fiy0,ty);
 259             fiz0             = _mm_add_ps(fiz0,tz);
 260
 261             fjptrA             = f+j_coord_offsetA;
 262             fjptrB             = f+j_coord_offsetB;
 263             fjptrC             = f+j_coord_offsetC;
 264             fjptrD             = f+j_coord_offsetD;
 265             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 266
 267             }
 268
 269             /* Inner loop uses 54 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             if (gmx_mm_any_lt(rsq00,rcutoff2))
 324             {
 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             /* REACTION-FIELD ELECTROSTATICS */
 335             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 336             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 337
 338             /* LENNARD-JONES DISPERSION/REPULSION */
 339
 340             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 341             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 342             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 343             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) ,
 344                                           _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 345             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 346
 347             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 348
 349             /* Update potential sum for this i atom from the interaction with this j atom. */
 350             velec            = _mm_and_ps(velec,cutoff_mask);
 351             velec            = _mm_andnot_ps(dummy_mask,velec);
 352             velecsum         = _mm_add_ps(velecsum,velec);
 353             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 354             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 355             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 356
 357             fscal            = _mm_add_ps(felec,fvdw);
 358
 359             fscal            = _mm_and_ps(fscal,cutoff_mask);
 360
 361             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 362
 363             /* Calculate temporary vectorial force */
 364             tx               = _mm_mul_ps(fscal,dx00);
 365             ty               = _mm_mul_ps(fscal,dy00);
 366             tz               = _mm_mul_ps(fscal,dz00);
 367
 368             /* Update vectorial force */
 369             fix0             = _mm_add_ps(fix0,tx);
 370             fiy0             = _mm_add_ps(fiy0,ty);
 371             fiz0             = _mm_add_ps(fiz0,tz);
 372
 373             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 374             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 375             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 376             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 377             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 378
 379             }
 380
 381             /* Inner loop uses 54 flops */
 382         }
 383
 384         /* End of innermost loop */
 385
 386         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 387                                               f+i_coord_offset,fshift+i_shift_offset);
 388
 389         ggid                        = gid[iidx];
 390         /* Update potential energies */
 391         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 392         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 393
 394         /* Increment number of inner iterations */
 395         inneriter                  += j_index_end - j_index_start;
 396
 397         /* Outer loop uses 9 flops */
 398     }
 399
 400     /* Increment number of outer iterations */
 401     outeriter        += nri;
 402
 403     /* Update outer/inner flops */
 404
 405     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
 406 }
 407 /*
 408  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_sse2_single
 409  * Electrostatics interaction: ReactionField
 410  * VdW interaction:            LennardJones
 411  * Geometry:                   Particle-Particle
 412  * Calculate force/pot:        Force
 413  */
 414 void
 415 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_sse2_single
 416                     (t_nblist                    * gmx_restrict       nlist,
 417                      rvec                        * gmx_restrict          xx,
 418                      rvec                        * gmx_restrict          ff,
 419                      t_forcerec                  * gmx_restrict          fr,
 420                      t_mdatoms                   * gmx_restrict     mdatoms,
 421                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 422                      t_nrnb                      * gmx_restrict        nrnb)
 423 {
 424     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 425      * just 0 for non-waters.
 426      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 427      * jnr indices corresponding to data put in the four positions in the SIMD register.
 428      */
 429     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 430     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 431     int              jnrA,jnrB,jnrC,jnrD;
 432     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 433     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 434     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 435     real             rcutoff_scalar;
 436     real             *shiftvec,*fshift,*x,*f;
 437     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 438     real             scratch[4*DIM];
 439     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 440     int              vdwioffset0;
 441     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 442     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 443     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 444     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 445     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 446     real             *charge;
 447     int              nvdwtype;
 448     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 449     int              *vdwtype;
 450     real             *vdwparam;
 451     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 452     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 453     __m128           dummy_mask,cutoff_mask;
 454     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 455     __m128           one     = _mm_set1_ps(1.0);
 456     __m128           two     = _mm_set1_ps(2.0);
 457     x                = xx[0];
 458     f                = ff[0];
 459
 460     nri              = nlist->nri;
 461     iinr             = nlist->iinr;
 462     jindex           = nlist->jindex;
 463     jjnr             = nlist->jjnr;
 464     shiftidx         = nlist->shift;
 465     gid              = nlist->gid;
 466     shiftvec         = fr->shift_vec[0];
 467     fshift           = fr->fshift[0];
 468     facel            = _mm_set1_ps(fr->epsfac);
 469     charge           = mdatoms->chargeA;
 470     krf              = _mm_set1_ps(fr->ic->k_rf);
 471     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 472     crf              = _mm_set1_ps(fr->ic->c_rf);
 473     nvdwtype         = fr->ntype;
 474     vdwparam         = fr->nbfp;
 475     vdwtype          = mdatoms->typeA;
 476
 477     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 478     rcutoff_scalar   = fr->rcoulomb;
 479     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 480     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 481
 482     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 483     rvdw             = _mm_set1_ps(fr->rvdw);
 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           = gmx_mm_invsqrt_ps(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             if (gmx_mm_any_lt(rsq00,rcutoff2))
 569             {
 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             /* REACTION-FIELD ELECTROSTATICS */
 580             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 581
 582             /* LENNARD-JONES DISPERSION/REPULSION */
 583
 584             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 585             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 586
 587             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 588
 589             fscal            = _mm_add_ps(felec,fvdw);
 590
 591             fscal            = _mm_and_ps(fscal,cutoff_mask);
 592
 593             /* Calculate temporary vectorial force */
 594             tx               = _mm_mul_ps(fscal,dx00);
 595             ty               = _mm_mul_ps(fscal,dy00);
 596             tz               = _mm_mul_ps(fscal,dz00);
 597
 598             /* Update vectorial force */
 599             fix0             = _mm_add_ps(fix0,tx);
 600             fiy0             = _mm_add_ps(fiy0,ty);
 601             fiz0             = _mm_add_ps(fiz0,tz);
 602
 603             fjptrA             = f+j_coord_offsetA;
 604             fjptrB             = f+j_coord_offsetB;
 605             fjptrC             = f+j_coord_offsetC;
 606             fjptrD             = f+j_coord_offsetD;
 607             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 608
 609             }
 610
 611             /* Inner loop uses 37 flops */
 612         }
 613
 614         if(jidx<j_index_end)
 615         {
 616
 617             /* Get j neighbor index, and coordinate index */
 618             jnrlistA         = jjnr[jidx];
 619             jnrlistB         = jjnr[jidx+1];
 620             jnrlistC         = jjnr[jidx+2];
 621             jnrlistD         = jjnr[jidx+3];
 622             /* Sign of each element will be negative for non-real atoms.
 623              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 624              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 625              */
 626             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 627             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 628             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 629             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 630             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 631             j_coord_offsetA  = DIM*jnrA;
 632             j_coord_offsetB  = DIM*jnrB;
 633             j_coord_offsetC  = DIM*jnrC;
 634             j_coord_offsetD  = DIM*jnrD;
 635
 636             /* load j atom coordinates */
 637             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 638                                               x+j_coord_offsetC,x+j_coord_offsetD,
 639                                               &jx0,&jy0,&jz0);
 640
 641             /* Calculate displacement vector */
 642             dx00             = _mm_sub_ps(ix0,jx0);
 643             dy00             = _mm_sub_ps(iy0,jy0);
 644             dz00             = _mm_sub_ps(iz0,jz0);
 645
 646             /* Calculate squared distance and things based on it */
 647             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 648
 649             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 650
 651             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 652
 653             /* Load parameters for j particles */
 654             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 655                                                               charge+jnrC+0,charge+jnrD+0);
 656             vdwjidx0A        = 2*vdwtype[jnrA+0];
 657             vdwjidx0B        = 2*vdwtype[jnrB+0];
 658             vdwjidx0C        = 2*vdwtype[jnrC+0];
 659             vdwjidx0D        = 2*vdwtype[jnrD+0];
 660
 661             /**************************
 662              * CALCULATE INTERACTIONS *
 663              **************************/
 664
 665             if (gmx_mm_any_lt(rsq00,rcutoff2))
 666             {
 667
 668             /* Compute parameters for interactions between i and j atoms */
 669             qq00             = _mm_mul_ps(iq0,jq0);
 670             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 671                                          vdwparam+vdwioffset0+vdwjidx0B,
 672                                          vdwparam+vdwioffset0+vdwjidx0C,
 673                                          vdwparam+vdwioffset0+vdwjidx0D,
 674                                          &c6_00,&c12_00);
 675
 676             /* REACTION-FIELD ELECTROSTATICS */
 677             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 678
 679             /* LENNARD-JONES DISPERSION/REPULSION */
 680
 681             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 682             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 683
 684             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 685
 686             fscal            = _mm_add_ps(felec,fvdw);
 687
 688             fscal            = _mm_and_ps(fscal,cutoff_mask);
 689
 690             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 691
 692             /* Calculate temporary vectorial force */
 693             tx               = _mm_mul_ps(fscal,dx00);
 694             ty               = _mm_mul_ps(fscal,dy00);
 695             tz               = _mm_mul_ps(fscal,dz00);
 696
 697             /* Update vectorial force */
 698             fix0             = _mm_add_ps(fix0,tx);
 699             fiy0             = _mm_add_ps(fiy0,ty);
 700             fiz0             = _mm_add_ps(fiz0,tz);
 701
 702             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 703             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 704             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 705             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 706             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 707
 708             }
 709
 710             /* Inner loop uses 37 flops */
 711         }
 712
 713         /* End of innermost loop */
 714
 715         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 716                                               f+i_coord_offset,fshift+i_shift_offset);
 717
 718         /* Increment number of inner iterations */
 719         inneriter                  += j_index_end - j_index_start;
 720
 721         /* Outer loop uses 7 flops */
 722     }
 723
 724     /* Increment number of outer iterations */
 725     outeriter        += nri;
 726
 727     /* Update outer/inner flops */
 728
 729     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);
 730 }