src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_sse2_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_sse2_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  72     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  73     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  74     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  75     real             *charge;
  76     int              nvdwtype;
  77     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  78     int              *vdwtype;
  79     real             *vdwparam;
  80     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  81     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  82     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  83     real             rswitch_scalar,d_scalar;
  84     __m128           dummy_mask,cutoff_mask;
  85     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  86     __m128           one     = _mm_set1_ps(1.0);
  87     __m128           two     = _mm_set1_ps(2.0);
  88     x                = xx[0];
  89     f                = ff[0];
  90
  91     nri              = nlist->nri;
  92     iinr             = nlist->iinr;
  93     jindex           = nlist->jindex;
  94     jjnr             = nlist->jjnr;
  95     shiftidx         = nlist->shift;
  96     gid              = nlist->gid;
  97     shiftvec         = fr->shift_vec[0];
  98     fshift           = fr->fshift[0];
  99     facel            = _mm_set1_ps(fr->epsfac);
 100     charge           = mdatoms->chargeA;
 101     krf              = _mm_set1_ps(fr->ic->k_rf);
 102     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 103     crf              = _mm_set1_ps(fr->ic->c_rf);
 104     nvdwtype         = fr->ntype;
 105     vdwparam         = fr->nbfp;
 106     vdwtype          = mdatoms->typeA;
 107
 108     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 109     rcutoff_scalar   = fr->rcoulomb;
 110     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 111     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 112
 113     rswitch_scalar   = fr->rvdw_switch;
 114     rswitch          = _mm_set1_ps(rswitch_scalar);
 115     /* Setup switch parameters */
 116     d_scalar         = rcutoff_scalar-rswitch_scalar;
 117     d                = _mm_set1_ps(d_scalar);
 118     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 119     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 120     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 121     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 122     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 123     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 124
 125     /* Avoid stupid compiler warnings */
 126     jnrA = jnrB = jnrC = jnrD = 0;
 127     j_coord_offsetA = 0;
 128     j_coord_offsetB = 0;
 129     j_coord_offsetC = 0;
 130     j_coord_offsetD = 0;
 131
 132     outeriter        = 0;
 133     inneriter        = 0;
 134
 135     for(iidx=0;iidx<4*DIM;iidx++)
 136     {
 137         scratch[iidx] = 0.0;
 138     }
 139
 140     /* Start outer loop over neighborlists */
 141     for(iidx=0; iidx<nri; iidx++)
 142     {
 143         /* Load shift vector for this list */
 144         i_shift_offset   = DIM*shiftidx[iidx];
 145
 146         /* Load limits for loop over neighbors */
 147         j_index_start    = jindex[iidx];
 148         j_index_end      = jindex[iidx+1];
 149
 150         /* Get outer coordinate index */
 151         inr              = iinr[iidx];
 152         i_coord_offset   = DIM*inr;
 153
 154         /* Load i particle coords and add shift vector */
 155         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 156
 157         fix0             = _mm_setzero_ps();
 158         fiy0             = _mm_setzero_ps();
 159         fiz0             = _mm_setzero_ps();
 160
 161         /* Load parameters for i particles */
 162         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 163         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 164
 165         /* Reset potential sums */
 166         velecsum         = _mm_setzero_ps();
 167         vvdwsum          = _mm_setzero_ps();
 168
 169         /* Start inner kernel loop */
 170         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 171         {
 172
 173             /* Get j neighbor index, and coordinate index */
 174             jnrA             = jjnr[jidx];
 175             jnrB             = jjnr[jidx+1];
 176             jnrC             = jjnr[jidx+2];
 177             jnrD             = jjnr[jidx+3];
 178             j_coord_offsetA  = DIM*jnrA;
 179             j_coord_offsetB  = DIM*jnrB;
 180             j_coord_offsetC  = DIM*jnrC;
 181             j_coord_offsetD  = DIM*jnrD;
 182
 183             /* load j atom coordinates */
 184             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 185                                               x+j_coord_offsetC,x+j_coord_offsetD,
 186                                               &jx0,&jy0,&jz0);
 187
 188             /* Calculate displacement vector */
 189             dx00             = _mm_sub_ps(ix0,jx0);
 190             dy00             = _mm_sub_ps(iy0,jy0);
 191             dz00             = _mm_sub_ps(iz0,jz0);
 192
 193             /* Calculate squared distance and things based on it */
 194             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 195
 196             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 197
 198             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 199
 200             /* Load parameters for j particles */
 201             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 202                                                               charge+jnrC+0,charge+jnrD+0);
 203             vdwjidx0A        = 2*vdwtype[jnrA+0];
 204             vdwjidx0B        = 2*vdwtype[jnrB+0];
 205             vdwjidx0C        = 2*vdwtype[jnrC+0];
 206             vdwjidx0D        = 2*vdwtype[jnrD+0];
 207
 208             /**************************
 209              * CALCULATE INTERACTIONS *
 210              **************************/
 211
 212             if (gmx_mm_any_lt(rsq00,rcutoff2))
 213             {
 214
 215             r00              = _mm_mul_ps(rsq00,rinv00);
 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(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 235             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 236
 237             d                = _mm_sub_ps(r00,rswitch);
 238             d                = _mm_max_ps(d,_mm_setzero_ps());
 239             d2               = _mm_mul_ps(d,d);
 240             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 241
 242             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 243
 244             /* Evaluate switch function */
 245             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 246             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 247             vvdw             = _mm_mul_ps(vvdw,sw);
 248             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 249
 250             /* Update potential sum for this i atom from the interaction with this j atom. */
 251             velec            = _mm_and_ps(velec,cutoff_mask);
 252             velecsum         = _mm_add_ps(velecsum,velec);
 253             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 254             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 255
 256             fscal            = _mm_add_ps(felec,fvdw);
 257
 258             fscal            = _mm_and_ps(fscal,cutoff_mask);
 259
 260             /* Calculate temporary vectorial force */
 261             tx               = _mm_mul_ps(fscal,dx00);
 262             ty               = _mm_mul_ps(fscal,dy00);
 263             tz               = _mm_mul_ps(fscal,dz00);
 264
 265             /* Update vectorial force */
 266             fix0             = _mm_add_ps(fix0,tx);
 267             fiy0             = _mm_add_ps(fiy0,ty);
 268             fiz0             = _mm_add_ps(fiz0,tz);
 269
 270             fjptrA             = f+j_coord_offsetA;
 271             fjptrB             = f+j_coord_offsetB;
 272             fjptrC             = f+j_coord_offsetC;
 273             fjptrD             = f+j_coord_offsetD;
 274             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 275
 276             }
 277
 278             /* Inner loop uses 70 flops */
 279         }
 280
 281         if(jidx<j_index_end)
 282         {
 283
 284             /* Get j neighbor index, and coordinate index */
 285             jnrlistA         = jjnr[jidx];
 286             jnrlistB         = jjnr[jidx+1];
 287             jnrlistC         = jjnr[jidx+2];
 288             jnrlistD         = jjnr[jidx+3];
 289             /* Sign of each element will be negative for non-real atoms.
 290              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 291              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 292              */
 293             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 294             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 295             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 296             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 297             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 298             j_coord_offsetA  = DIM*jnrA;
 299             j_coord_offsetB  = DIM*jnrB;
 300             j_coord_offsetC  = DIM*jnrC;
 301             j_coord_offsetD  = DIM*jnrD;
 302
 303             /* load j atom coordinates */
 304             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 305                                               x+j_coord_offsetC,x+j_coord_offsetD,
 306                                               &jx0,&jy0,&jz0);
 307
 308             /* Calculate displacement vector */
 309             dx00             = _mm_sub_ps(ix0,jx0);
 310             dy00             = _mm_sub_ps(iy0,jy0);
 311             dz00             = _mm_sub_ps(iz0,jz0);
 312
 313             /* Calculate squared distance and things based on it */
 314             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 315
 316             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 317
 318             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 319
 320             /* Load parameters for j particles */
 321             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 322                                                               charge+jnrC+0,charge+jnrD+0);
 323             vdwjidx0A        = 2*vdwtype[jnrA+0];
 324             vdwjidx0B        = 2*vdwtype[jnrB+0];
 325             vdwjidx0C        = 2*vdwtype[jnrC+0];
 326             vdwjidx0D        = 2*vdwtype[jnrD+0];
 327
 328             /**************************
 329              * CALCULATE INTERACTIONS *
 330              **************************/
 331
 332             if (gmx_mm_any_lt(rsq00,rcutoff2))
 333             {
 334
 335             r00              = _mm_mul_ps(rsq00,rinv00);
 336             r00              = _mm_andnot_ps(dummy_mask,r00);
 337
 338             /* Compute parameters for interactions between i and j atoms */
 339             qq00             = _mm_mul_ps(iq0,jq0);
 340             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 341                                          vdwparam+vdwioffset0+vdwjidx0B,
 342                                          vdwparam+vdwioffset0+vdwjidx0C,
 343                                          vdwparam+vdwioffset0+vdwjidx0D,
 344                                          &c6_00,&c12_00);
 345
 346             /* REACTION-FIELD ELECTROSTATICS */
 347             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 348             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 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             d                = _mm_sub_ps(r00,rswitch);
 359             d                = _mm_max_ps(d,_mm_setzero_ps());
 360             d2               = _mm_mul_ps(d,d);
 361             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 362
 363             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 364
 365             /* Evaluate switch function */
 366             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 367             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 368             vvdw             = _mm_mul_ps(vvdw,sw);
 369             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 370
 371             /* Update potential sum for this i atom from the interaction with this j atom. */
 372             velec            = _mm_and_ps(velec,cutoff_mask);
 373             velec            = _mm_andnot_ps(dummy_mask,velec);
 374             velecsum         = _mm_add_ps(velecsum,velec);
 375             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 376             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 377             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 378
 379             fscal            = _mm_add_ps(felec,fvdw);
 380
 381             fscal            = _mm_and_ps(fscal,cutoff_mask);
 382
 383             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 384
 385             /* Calculate temporary vectorial force */
 386             tx               = _mm_mul_ps(fscal,dx00);
 387             ty               = _mm_mul_ps(fscal,dy00);
 388             tz               = _mm_mul_ps(fscal,dz00);
 389
 390             /* Update vectorial force */
 391             fix0             = _mm_add_ps(fix0,tx);
 392             fiy0             = _mm_add_ps(fiy0,ty);
 393             fiz0             = _mm_add_ps(fiz0,tz);
 394
 395             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 396             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 397             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 398             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 399             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 400
 401             }
 402
 403             /* Inner loop uses 71 flops */
 404         }
 405
 406         /* End of innermost loop */
 407
 408         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 409                                               f+i_coord_offset,fshift+i_shift_offset);
 410
 411         ggid                        = gid[iidx];
 412         /* Update potential energies */
 413         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 414         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 415
 416         /* Increment number of inner iterations */
 417         inneriter                  += j_index_end - j_index_start;
 418
 419         /* Outer loop uses 9 flops */
 420     }
 421
 422     /* Increment number of outer iterations */
 423     outeriter        += nri;
 424
 425     /* Update outer/inner flops */
 426
 427     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*71);
 428 }
 429 /*
 430  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sse2_single
 431  * Electrostatics interaction: ReactionField
 432  * VdW interaction:            LennardJones
 433  * Geometry:                   Particle-Particle
 434  * Calculate force/pot:        Force
 435  */
 436 void
 437 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sse2_single
 438                     (t_nblist * gmx_restrict                nlist,
 439                      rvec * gmx_restrict                    xx,
 440                      rvec * gmx_restrict                    ff,
 441                      t_forcerec * gmx_restrict              fr,
 442                      t_mdatoms * gmx_restrict               mdatoms,
 443                      nb_kernel_data_t * gmx_restrict        kernel_data,
 444                      t_nrnb * gmx_restrict                  nrnb)
 445 {
 446     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 447      * just 0 for non-waters.
 448      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 449      * jnr indices corresponding to data put in the four positions in the SIMD register.
 450      */
 451     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 452     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 453     int              jnrA,jnrB,jnrC,jnrD;
 454     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 455     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 456     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 457     real             rcutoff_scalar;
 458     real             *shiftvec,*fshift,*x,*f;
 459     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 460     real             scratch[4*DIM];
 461     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 462     int              vdwioffset0;
 463     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 464     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 465     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 466     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 467     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 468     real             *charge;
 469     int              nvdwtype;
 470     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 471     int              *vdwtype;
 472     real             *vdwparam;
 473     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 474     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 475     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 476     real             rswitch_scalar,d_scalar;
 477     __m128           dummy_mask,cutoff_mask;
 478     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 479     __m128           one     = _mm_set1_ps(1.0);
 480     __m128           two     = _mm_set1_ps(2.0);
 481     x                = xx[0];
 482     f                = ff[0];
 483
 484     nri              = nlist->nri;
 485     iinr             = nlist->iinr;
 486     jindex           = nlist->jindex;
 487     jjnr             = nlist->jjnr;
 488     shiftidx         = nlist->shift;
 489     gid              = nlist->gid;
 490     shiftvec         = fr->shift_vec[0];
 491     fshift           = fr->fshift[0];
 492     facel            = _mm_set1_ps(fr->epsfac);
 493     charge           = mdatoms->chargeA;
 494     krf              = _mm_set1_ps(fr->ic->k_rf);
 495     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 496     crf              = _mm_set1_ps(fr->ic->c_rf);
 497     nvdwtype         = fr->ntype;
 498     vdwparam         = fr->nbfp;
 499     vdwtype          = mdatoms->typeA;
 500
 501     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 502     rcutoff_scalar   = fr->rcoulomb;
 503     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 504     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 505
 506     rswitch_scalar   = fr->rvdw_switch;
 507     rswitch          = _mm_set1_ps(rswitch_scalar);
 508     /* Setup switch parameters */
 509     d_scalar         = rcutoff_scalar-rswitch_scalar;
 510     d                = _mm_set1_ps(d_scalar);
 511     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 512     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 513     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 514     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 515     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 516     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 517
 518     /* Avoid stupid compiler warnings */
 519     jnrA = jnrB = jnrC = jnrD = 0;
 520     j_coord_offsetA = 0;
 521     j_coord_offsetB = 0;
 522     j_coord_offsetC = 0;
 523     j_coord_offsetD = 0;
 524
 525     outeriter        = 0;
 526     inneriter        = 0;
 527
 528     for(iidx=0;iidx<4*DIM;iidx++)
 529     {
 530         scratch[iidx] = 0.0;
 531     }
 532
 533     /* Start outer loop over neighborlists */
 534     for(iidx=0; iidx<nri; iidx++)
 535     {
 536         /* Load shift vector for this list */
 537         i_shift_offset   = DIM*shiftidx[iidx];
 538
 539         /* Load limits for loop over neighbors */
 540         j_index_start    = jindex[iidx];
 541         j_index_end      = jindex[iidx+1];
 542
 543         /* Get outer coordinate index */
 544         inr              = iinr[iidx];
 545         i_coord_offset   = DIM*inr;
 546
 547         /* Load i particle coords and add shift vector */
 548         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 549
 550         fix0             = _mm_setzero_ps();
 551         fiy0             = _mm_setzero_ps();
 552         fiz0             = _mm_setzero_ps();
 553
 554         /* Load parameters for i particles */
 555         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 556         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 557
 558         /* Start inner kernel loop */
 559         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 560         {
 561
 562             /* Get j neighbor index, and coordinate index */
 563             jnrA             = jjnr[jidx];
 564             jnrB             = jjnr[jidx+1];
 565             jnrC             = jjnr[jidx+2];
 566             jnrD             = jjnr[jidx+3];
 567             j_coord_offsetA  = DIM*jnrA;
 568             j_coord_offsetB  = DIM*jnrB;
 569             j_coord_offsetC  = DIM*jnrC;
 570             j_coord_offsetD  = DIM*jnrD;
 571
 572             /* load j atom coordinates */
 573             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 574                                               x+j_coord_offsetC,x+j_coord_offsetD,
 575                                               &jx0,&jy0,&jz0);
 576
 577             /* Calculate displacement vector */
 578             dx00             = _mm_sub_ps(ix0,jx0);
 579             dy00             = _mm_sub_ps(iy0,jy0);
 580             dz00             = _mm_sub_ps(iz0,jz0);
 581
 582             /* Calculate squared distance and things based on it */
 583             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 584
 585             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 586
 587             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 588
 589             /* Load parameters for j particles */
 590             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 591                                                               charge+jnrC+0,charge+jnrD+0);
 592             vdwjidx0A        = 2*vdwtype[jnrA+0];
 593             vdwjidx0B        = 2*vdwtype[jnrB+0];
 594             vdwjidx0C        = 2*vdwtype[jnrC+0];
 595             vdwjidx0D        = 2*vdwtype[jnrD+0];
 596
 597             /**************************
 598              * CALCULATE INTERACTIONS *
 599              **************************/
 600
 601             if (gmx_mm_any_lt(rsq00,rcutoff2))
 602             {
 603
 604             r00              = _mm_mul_ps(rsq00,rinv00);
 605
 606             /* Compute parameters for interactions between i and j atoms */
 607             qq00             = _mm_mul_ps(iq0,jq0);
 608             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 609                                          vdwparam+vdwioffset0+vdwjidx0B,
 610                                          vdwparam+vdwioffset0+vdwjidx0C,
 611                                          vdwparam+vdwioffset0+vdwjidx0D,
 612                                          &c6_00,&c12_00);
 613
 614             /* REACTION-FIELD ELECTROSTATICS */
 615             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 616
 617             /* LENNARD-JONES DISPERSION/REPULSION */
 618
 619             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 620             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 621             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 622             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 623             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 624
 625             d                = _mm_sub_ps(r00,rswitch);
 626             d                = _mm_max_ps(d,_mm_setzero_ps());
 627             d2               = _mm_mul_ps(d,d);
 628             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 629
 630             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 631
 632             /* Evaluate switch function */
 633             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 634             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 635             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 636
 637             fscal            = _mm_add_ps(felec,fvdw);
 638
 639             fscal            = _mm_and_ps(fscal,cutoff_mask);
 640
 641             /* Calculate temporary vectorial force */
 642             tx               = _mm_mul_ps(fscal,dx00);
 643             ty               = _mm_mul_ps(fscal,dy00);
 644             tz               = _mm_mul_ps(fscal,dz00);
 645
 646             /* Update vectorial force */
 647             fix0             = _mm_add_ps(fix0,tx);
 648             fiy0             = _mm_add_ps(fiy0,ty);
 649             fiz0             = _mm_add_ps(fiz0,tz);
 650
 651             fjptrA             = f+j_coord_offsetA;
 652             fjptrB             = f+j_coord_offsetB;
 653             fjptrC             = f+j_coord_offsetC;
 654             fjptrD             = f+j_coord_offsetD;
 655             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 656
 657             }
 658
 659             /* Inner loop uses 61 flops */
 660         }
 661
 662         if(jidx<j_index_end)
 663         {
 664
 665             /* Get j neighbor index, and coordinate index */
 666             jnrlistA         = jjnr[jidx];
 667             jnrlistB         = jjnr[jidx+1];
 668             jnrlistC         = jjnr[jidx+2];
 669             jnrlistD         = jjnr[jidx+3];
 670             /* Sign of each element will be negative for non-real atoms.
 671              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 672              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 673              */
 674             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 675             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 676             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 677             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 678             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 679             j_coord_offsetA  = DIM*jnrA;
 680             j_coord_offsetB  = DIM*jnrB;
 681             j_coord_offsetC  = DIM*jnrC;
 682             j_coord_offsetD  = DIM*jnrD;
 683
 684             /* load j atom coordinates */
 685             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 686                                               x+j_coord_offsetC,x+j_coord_offsetD,
 687                                               &jx0,&jy0,&jz0);
 688
 689             /* Calculate displacement vector */
 690             dx00             = _mm_sub_ps(ix0,jx0);
 691             dy00             = _mm_sub_ps(iy0,jy0);
 692             dz00             = _mm_sub_ps(iz0,jz0);
 693
 694             /* Calculate squared distance and things based on it */
 695             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 696
 697             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 698
 699             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 700
 701             /* Load parameters for j particles */
 702             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 703                                                               charge+jnrC+0,charge+jnrD+0);
 704             vdwjidx0A        = 2*vdwtype[jnrA+0];
 705             vdwjidx0B        = 2*vdwtype[jnrB+0];
 706             vdwjidx0C        = 2*vdwtype[jnrC+0];
 707             vdwjidx0D        = 2*vdwtype[jnrD+0];
 708
 709             /**************************
 710              * CALCULATE INTERACTIONS *
 711              **************************/
 712
 713             if (gmx_mm_any_lt(rsq00,rcutoff2))
 714             {
 715
 716             r00              = _mm_mul_ps(rsq00,rinv00);
 717             r00              = _mm_andnot_ps(dummy_mask,r00);
 718
 719             /* Compute parameters for interactions between i and j atoms */
 720             qq00             = _mm_mul_ps(iq0,jq0);
 721             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 722                                          vdwparam+vdwioffset0+vdwjidx0B,
 723                                          vdwparam+vdwioffset0+vdwjidx0C,
 724                                          vdwparam+vdwioffset0+vdwjidx0D,
 725                                          &c6_00,&c12_00);
 726
 727             /* REACTION-FIELD ELECTROSTATICS */
 728             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 729
 730             /* LENNARD-JONES DISPERSION/REPULSION */
 731
 732             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 733             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 734             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 735             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 736             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 737
 738             d                = _mm_sub_ps(r00,rswitch);
 739             d                = _mm_max_ps(d,_mm_setzero_ps());
 740             d2               = _mm_mul_ps(d,d);
 741             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 742
 743             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 744
 745             /* Evaluate switch function */
 746             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 747             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 748             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 749
 750             fscal            = _mm_add_ps(felec,fvdw);
 751
 752             fscal            = _mm_and_ps(fscal,cutoff_mask);
 753
 754             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 755
 756             /* Calculate temporary vectorial force */
 757             tx               = _mm_mul_ps(fscal,dx00);
 758             ty               = _mm_mul_ps(fscal,dy00);
 759             tz               = _mm_mul_ps(fscal,dz00);
 760
 761             /* Update vectorial force */
 762             fix0             = _mm_add_ps(fix0,tx);
 763             fiy0             = _mm_add_ps(fiy0,ty);
 764             fiz0             = _mm_add_ps(fiz0,tz);
 765
 766             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 767             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 768             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 769             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 770             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 771
 772             }
 773
 774             /* Inner loop uses 62 flops */
 775         }
 776
 777         /* End of innermost loop */
 778
 779         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 780                                               f+i_coord_offset,fshift+i_shift_offset);
 781
 782         /* Increment number of inner iterations */
 783         inneriter                  += j_index_end - j_index_start;
 784
 785         /* Outer loop uses 7 flops */
 786     }
 787
 788     /* Increment number of outer iterations */
 789     outeriter        += nri;
 790
 791     /* Update outer/inner flops */
 792
 793     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*62);
 794 }