src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwCSTab_GeomW4P1_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_single.h"
  48 #include "kernelutil_x86_sse4_1_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_sse4_1_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_sse4_1_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwioffset3;
  90     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  96     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  97     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  98     real             *charge;
  99     int              nvdwtype;
 100     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 101     int              *vdwtype;
 102     real             *vdwparam;
 103     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 104     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 105     __m128i          vfitab;
 106     __m128i          ifour       = _mm_set1_epi32(4);
 107     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 108     real             *vftab;
 109     __m128           dummy_mask,cutoff_mask;
 110     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 111     __m128           one     = _mm_set1_ps(1.0);
 112     __m128           two     = _mm_set1_ps(2.0);
 113     x                = xx[0];
 114     f                = ff[0];
 115
 116     nri              = nlist->nri;
 117     iinr             = nlist->iinr;
 118     jindex           = nlist->jindex;
 119     jjnr             = nlist->jjnr;
 120     shiftidx         = nlist->shift;
 121     gid              = nlist->gid;
 122     shiftvec         = fr->shift_vec[0];
 123     fshift           = fr->fshift[0];
 124     facel            = _mm_set1_ps(fr->epsfac);
 125     charge           = mdatoms->chargeA;
 126     krf              = _mm_set1_ps(fr->ic->k_rf);
 127     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 128     crf              = _mm_set1_ps(fr->ic->c_rf);
 129     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132
 133     vftab            = kernel_data->table_vdw->data;
 134     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 135
 136     /* Setup water-specific parameters */
 137     inr              = nlist->iinr[0];
 138     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 139     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 140     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 141     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 142
 143     /* Avoid stupid compiler warnings */
 144     jnrA = jnrB = jnrC = jnrD = 0;
 145     j_coord_offsetA = 0;
 146     j_coord_offsetB = 0;
 147     j_coord_offsetC = 0;
 148     j_coord_offsetD = 0;
 149
 150     outeriter        = 0;
 151     inneriter        = 0;
 152
 153     for(iidx=0;iidx<4*DIM;iidx++)
 154     {
 155         scratch[iidx] = 0.0;
 156     }
 157
 158     /* Start outer loop over neighborlists */
 159     for(iidx=0; iidx<nri; iidx++)
 160     {
 161         /* Load shift vector for this list */
 162         i_shift_offset   = DIM*shiftidx[iidx];
 163
 164         /* Load limits for loop over neighbors */
 165         j_index_start    = jindex[iidx];
 166         j_index_end      = jindex[iidx+1];
 167
 168         /* Get outer coordinate index */
 169         inr              = iinr[iidx];
 170         i_coord_offset   = DIM*inr;
 171
 172         /* Load i particle coords and add shift vector */
 173         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 174                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 175
 176         fix0             = _mm_setzero_ps();
 177         fiy0             = _mm_setzero_ps();
 178         fiz0             = _mm_setzero_ps();
 179         fix1             = _mm_setzero_ps();
 180         fiy1             = _mm_setzero_ps();
 181         fiz1             = _mm_setzero_ps();
 182         fix2             = _mm_setzero_ps();
 183         fiy2             = _mm_setzero_ps();
 184         fiz2             = _mm_setzero_ps();
 185         fix3             = _mm_setzero_ps();
 186         fiy3             = _mm_setzero_ps();
 187         fiz3             = _mm_setzero_ps();
 188
 189         /* Reset potential sums */
 190         velecsum         = _mm_setzero_ps();
 191         vvdwsum          = _mm_setzero_ps();
 192
 193         /* Start inner kernel loop */
 194         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 195         {
 196
 197             /* Get j neighbor index, and coordinate index */
 198             jnrA             = jjnr[jidx];
 199             jnrB             = jjnr[jidx+1];
 200             jnrC             = jjnr[jidx+2];
 201             jnrD             = jjnr[jidx+3];
 202             j_coord_offsetA  = DIM*jnrA;
 203             j_coord_offsetB  = DIM*jnrB;
 204             j_coord_offsetC  = DIM*jnrC;
 205             j_coord_offsetD  = DIM*jnrD;
 206
 207             /* load j atom coordinates */
 208             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 209                                               x+j_coord_offsetC,x+j_coord_offsetD,
 210                                               &jx0,&jy0,&jz0);
 211
 212             /* Calculate displacement vector */
 213             dx00             = _mm_sub_ps(ix0,jx0);
 214             dy00             = _mm_sub_ps(iy0,jy0);
 215             dz00             = _mm_sub_ps(iz0,jz0);
 216             dx10             = _mm_sub_ps(ix1,jx0);
 217             dy10             = _mm_sub_ps(iy1,jy0);
 218             dz10             = _mm_sub_ps(iz1,jz0);
 219             dx20             = _mm_sub_ps(ix2,jx0);
 220             dy20             = _mm_sub_ps(iy2,jy0);
 221             dz20             = _mm_sub_ps(iz2,jz0);
 222             dx30             = _mm_sub_ps(ix3,jx0);
 223             dy30             = _mm_sub_ps(iy3,jy0);
 224             dz30             = _mm_sub_ps(iz3,jz0);
 225
 226             /* Calculate squared distance and things based on it */
 227             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 228             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 229             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 230             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 231
 232             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 233             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 234             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 235             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 236
 237             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 238             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 239             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 240
 241             /* Load parameters for j particles */
 242             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 243                                                               charge+jnrC+0,charge+jnrD+0);
 244             vdwjidx0A        = 2*vdwtype[jnrA+0];
 245             vdwjidx0B        = 2*vdwtype[jnrB+0];
 246             vdwjidx0C        = 2*vdwtype[jnrC+0];
 247             vdwjidx0D        = 2*vdwtype[jnrD+0];
 248
 249             fjx0             = _mm_setzero_ps();
 250             fjy0             = _mm_setzero_ps();
 251             fjz0             = _mm_setzero_ps();
 252
 253             /**************************
 254              * CALCULATE INTERACTIONS *
 255              **************************/
 256
 257             r00              = _mm_mul_ps(rsq00,rinv00);
 258
 259             /* Compute parameters for interactions between i and j atoms */
 260             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 261                                          vdwparam+vdwioffset0+vdwjidx0B,
 262                                          vdwparam+vdwioffset0+vdwjidx0C,
 263                                          vdwparam+vdwioffset0+vdwjidx0D,
 264                                          &c6_00,&c12_00);
 265
 266             /* Calculate table index by multiplying r with table scale and truncate to integer */
 267             rt               = _mm_mul_ps(r00,vftabscale);
 268             vfitab           = _mm_cvttps_epi32(rt);
 269             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 270             vfitab           = _mm_slli_epi32(vfitab,3);
 271
 272             /* CUBIC SPLINE TABLE DISPERSION */
 273             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 274             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 275             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 276             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 277             _MM_TRANSPOSE4_PS(Y,F,G,H);
 278             Heps             = _mm_mul_ps(vfeps,H);
 279             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 280             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 281             vvdw6            = _mm_mul_ps(c6_00,VV);
 282             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 283             fvdw6            = _mm_mul_ps(c6_00,FF);
 284
 285             /* CUBIC SPLINE TABLE REPULSION */
 286             vfitab           = _mm_add_epi32(vfitab,ifour);
 287             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 288             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 289             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 290             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 291             _MM_TRANSPOSE4_PS(Y,F,G,H);
 292             Heps             = _mm_mul_ps(vfeps,H);
 293             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 294             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 295             vvdw12           = _mm_mul_ps(c12_00,VV);
 296             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 297             fvdw12           = _mm_mul_ps(c12_00,FF);
 298             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 299             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 300
 301             /* Update potential sum for this i atom from the interaction with this j atom. */
 302             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 303
 304             fscal            = fvdw;
 305
 306             /* Calculate temporary vectorial force */
 307             tx               = _mm_mul_ps(fscal,dx00);
 308             ty               = _mm_mul_ps(fscal,dy00);
 309             tz               = _mm_mul_ps(fscal,dz00);
 310
 311             /* Update vectorial force */
 312             fix0             = _mm_add_ps(fix0,tx);
 313             fiy0             = _mm_add_ps(fiy0,ty);
 314             fiz0             = _mm_add_ps(fiz0,tz);
 315
 316             fjx0             = _mm_add_ps(fjx0,tx);
 317             fjy0             = _mm_add_ps(fjy0,ty);
 318             fjz0             = _mm_add_ps(fjz0,tz);
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             /* Compute parameters for interactions between i and j atoms */
 325             qq10             = _mm_mul_ps(iq1,jq0);
 326
 327             /* REACTION-FIELD ELECTROSTATICS */
 328             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 329             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 330
 331             /* Update potential sum for this i atom from the interaction with this j atom. */
 332             velecsum         = _mm_add_ps(velecsum,velec);
 333
 334             fscal            = felec;
 335
 336             /* Calculate temporary vectorial force */
 337             tx               = _mm_mul_ps(fscal,dx10);
 338             ty               = _mm_mul_ps(fscal,dy10);
 339             tz               = _mm_mul_ps(fscal,dz10);
 340
 341             /* Update vectorial force */
 342             fix1             = _mm_add_ps(fix1,tx);
 343             fiy1             = _mm_add_ps(fiy1,ty);
 344             fiz1             = _mm_add_ps(fiz1,tz);
 345
 346             fjx0             = _mm_add_ps(fjx0,tx);
 347             fjy0             = _mm_add_ps(fjy0,ty);
 348             fjz0             = _mm_add_ps(fjz0,tz);
 349
 350             /**************************
 351              * CALCULATE INTERACTIONS *
 352              **************************/
 353
 354             /* Compute parameters for interactions between i and j atoms */
 355             qq20             = _mm_mul_ps(iq2,jq0);
 356
 357             /* REACTION-FIELD ELECTROSTATICS */
 358             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 359             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 360
 361             /* Update potential sum for this i atom from the interaction with this j atom. */
 362             velecsum         = _mm_add_ps(velecsum,velec);
 363
 364             fscal            = felec;
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = _mm_mul_ps(fscal,dx20);
 368             ty               = _mm_mul_ps(fscal,dy20);
 369             tz               = _mm_mul_ps(fscal,dz20);
 370
 371             /* Update vectorial force */
 372             fix2             = _mm_add_ps(fix2,tx);
 373             fiy2             = _mm_add_ps(fiy2,ty);
 374             fiz2             = _mm_add_ps(fiz2,tz);
 375
 376             fjx0             = _mm_add_ps(fjx0,tx);
 377             fjy0             = _mm_add_ps(fjy0,ty);
 378             fjz0             = _mm_add_ps(fjz0,tz);
 379
 380             /**************************
 381              * CALCULATE INTERACTIONS *
 382              **************************/
 383
 384             /* Compute parameters for interactions between i and j atoms */
 385             qq30             = _mm_mul_ps(iq3,jq0);
 386
 387             /* REACTION-FIELD ELECTROSTATICS */
 388             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 389             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 390
 391             /* Update potential sum for this i atom from the interaction with this j atom. */
 392             velecsum         = _mm_add_ps(velecsum,velec);
 393
 394             fscal            = felec;
 395
 396             /* Calculate temporary vectorial force */
 397             tx               = _mm_mul_ps(fscal,dx30);
 398             ty               = _mm_mul_ps(fscal,dy30);
 399             tz               = _mm_mul_ps(fscal,dz30);
 400
 401             /* Update vectorial force */
 402             fix3             = _mm_add_ps(fix3,tx);
 403             fiy3             = _mm_add_ps(fiy3,ty);
 404             fiz3             = _mm_add_ps(fiz3,tz);
 405
 406             fjx0             = _mm_add_ps(fjx0,tx);
 407             fjy0             = _mm_add_ps(fjy0,ty);
 408             fjz0             = _mm_add_ps(fjz0,tz);
 409
 410             fjptrA             = f+j_coord_offsetA;
 411             fjptrB             = f+j_coord_offsetB;
 412             fjptrC             = f+j_coord_offsetC;
 413             fjptrD             = f+j_coord_offsetD;
 414
 415             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 416
 417             /* Inner loop uses 152 flops */
 418         }
 419
 420         if(jidx<j_index_end)
 421         {
 422
 423             /* Get j neighbor index, and coordinate index */
 424             jnrlistA         = jjnr[jidx];
 425             jnrlistB         = jjnr[jidx+1];
 426             jnrlistC         = jjnr[jidx+2];
 427             jnrlistD         = jjnr[jidx+3];
 428             /* Sign of each element will be negative for non-real atoms.
 429              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 430              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 431              */
 432             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 433             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 434             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 435             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 436             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 437             j_coord_offsetA  = DIM*jnrA;
 438             j_coord_offsetB  = DIM*jnrB;
 439             j_coord_offsetC  = DIM*jnrC;
 440             j_coord_offsetD  = DIM*jnrD;
 441
 442             /* load j atom coordinates */
 443             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 444                                               x+j_coord_offsetC,x+j_coord_offsetD,
 445                                               &jx0,&jy0,&jz0);
 446
 447             /* Calculate displacement vector */
 448             dx00             = _mm_sub_ps(ix0,jx0);
 449             dy00             = _mm_sub_ps(iy0,jy0);
 450             dz00             = _mm_sub_ps(iz0,jz0);
 451             dx10             = _mm_sub_ps(ix1,jx0);
 452             dy10             = _mm_sub_ps(iy1,jy0);
 453             dz10             = _mm_sub_ps(iz1,jz0);
 454             dx20             = _mm_sub_ps(ix2,jx0);
 455             dy20             = _mm_sub_ps(iy2,jy0);
 456             dz20             = _mm_sub_ps(iz2,jz0);
 457             dx30             = _mm_sub_ps(ix3,jx0);
 458             dy30             = _mm_sub_ps(iy3,jy0);
 459             dz30             = _mm_sub_ps(iz3,jz0);
 460
 461             /* Calculate squared distance and things based on it */
 462             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 463             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 464             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 465             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 466
 467             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 468             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 469             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 470             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 471
 472             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 473             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 474             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 475
 476             /* Load parameters for j particles */
 477             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 478                                                               charge+jnrC+0,charge+jnrD+0);
 479             vdwjidx0A        = 2*vdwtype[jnrA+0];
 480             vdwjidx0B        = 2*vdwtype[jnrB+0];
 481             vdwjidx0C        = 2*vdwtype[jnrC+0];
 482             vdwjidx0D        = 2*vdwtype[jnrD+0];
 483
 484             fjx0             = _mm_setzero_ps();
 485             fjy0             = _mm_setzero_ps();
 486             fjz0             = _mm_setzero_ps();
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             r00              = _mm_mul_ps(rsq00,rinv00);
 493             r00              = _mm_andnot_ps(dummy_mask,r00);
 494
 495             /* Compute parameters for interactions between i and j atoms */
 496             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 497                                          vdwparam+vdwioffset0+vdwjidx0B,
 498                                          vdwparam+vdwioffset0+vdwjidx0C,
 499                                          vdwparam+vdwioffset0+vdwjidx0D,
 500                                          &c6_00,&c12_00);
 501
 502             /* Calculate table index by multiplying r with table scale and truncate to integer */
 503             rt               = _mm_mul_ps(r00,vftabscale);
 504             vfitab           = _mm_cvttps_epi32(rt);
 505             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 506             vfitab           = _mm_slli_epi32(vfitab,3);
 507
 508             /* CUBIC SPLINE TABLE DISPERSION */
 509             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 510             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 511             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 512             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 513             _MM_TRANSPOSE4_PS(Y,F,G,H);
 514             Heps             = _mm_mul_ps(vfeps,H);
 515             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 516             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 517             vvdw6            = _mm_mul_ps(c6_00,VV);
 518             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 519             fvdw6            = _mm_mul_ps(c6_00,FF);
 520
 521             /* CUBIC SPLINE TABLE REPULSION */
 522             vfitab           = _mm_add_epi32(vfitab,ifour);
 523             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 524             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 525             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 526             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 527             _MM_TRANSPOSE4_PS(Y,F,G,H);
 528             Heps             = _mm_mul_ps(vfeps,H);
 529             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 530             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 531             vvdw12           = _mm_mul_ps(c12_00,VV);
 532             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 533             fvdw12           = _mm_mul_ps(c12_00,FF);
 534             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 535             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 536
 537             /* Update potential sum for this i atom from the interaction with this j atom. */
 538             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 539             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 540
 541             fscal            = fvdw;
 542
 543             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 544
 545             /* Calculate temporary vectorial force */
 546             tx               = _mm_mul_ps(fscal,dx00);
 547             ty               = _mm_mul_ps(fscal,dy00);
 548             tz               = _mm_mul_ps(fscal,dz00);
 549
 550             /* Update vectorial force */
 551             fix0             = _mm_add_ps(fix0,tx);
 552             fiy0             = _mm_add_ps(fiy0,ty);
 553             fiz0             = _mm_add_ps(fiz0,tz);
 554
 555             fjx0             = _mm_add_ps(fjx0,tx);
 556             fjy0             = _mm_add_ps(fjy0,ty);
 557             fjz0             = _mm_add_ps(fjz0,tz);
 558
 559             /**************************
 560              * CALCULATE INTERACTIONS *
 561              **************************/
 562
 563             /* Compute parameters for interactions between i and j atoms */
 564             qq10             = _mm_mul_ps(iq1,jq0);
 565
 566             /* REACTION-FIELD ELECTROSTATICS */
 567             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 568             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 569
 570             /* Update potential sum for this i atom from the interaction with this j atom. */
 571             velec            = _mm_andnot_ps(dummy_mask,velec);
 572             velecsum         = _mm_add_ps(velecsum,velec);
 573
 574             fscal            = felec;
 575
 576             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 577
 578             /* Calculate temporary vectorial force */
 579             tx               = _mm_mul_ps(fscal,dx10);
 580             ty               = _mm_mul_ps(fscal,dy10);
 581             tz               = _mm_mul_ps(fscal,dz10);
 582
 583             /* Update vectorial force */
 584             fix1             = _mm_add_ps(fix1,tx);
 585             fiy1             = _mm_add_ps(fiy1,ty);
 586             fiz1             = _mm_add_ps(fiz1,tz);
 587
 588             fjx0             = _mm_add_ps(fjx0,tx);
 589             fjy0             = _mm_add_ps(fjy0,ty);
 590             fjz0             = _mm_add_ps(fjz0,tz);
 591
 592             /**************************
 593              * CALCULATE INTERACTIONS *
 594              **************************/
 595
 596             /* Compute parameters for interactions between i and j atoms */
 597             qq20             = _mm_mul_ps(iq2,jq0);
 598
 599             /* REACTION-FIELD ELECTROSTATICS */
 600             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 601             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 602
 603             /* Update potential sum for this i atom from the interaction with this j atom. */
 604             velec            = _mm_andnot_ps(dummy_mask,velec);
 605             velecsum         = _mm_add_ps(velecsum,velec);
 606
 607             fscal            = felec;
 608
 609             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 610
 611             /* Calculate temporary vectorial force */
 612             tx               = _mm_mul_ps(fscal,dx20);
 613             ty               = _mm_mul_ps(fscal,dy20);
 614             tz               = _mm_mul_ps(fscal,dz20);
 615
 616             /* Update vectorial force */
 617             fix2             = _mm_add_ps(fix2,tx);
 618             fiy2             = _mm_add_ps(fiy2,ty);
 619             fiz2             = _mm_add_ps(fiz2,tz);
 620
 621             fjx0             = _mm_add_ps(fjx0,tx);
 622             fjy0             = _mm_add_ps(fjy0,ty);
 623             fjz0             = _mm_add_ps(fjz0,tz);
 624
 625             /**************************
 626              * CALCULATE INTERACTIONS *
 627              **************************/
 628
 629             /* Compute parameters for interactions between i and j atoms */
 630             qq30             = _mm_mul_ps(iq3,jq0);
 631
 632             /* REACTION-FIELD ELECTROSTATICS */
 633             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 634             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 635
 636             /* Update potential sum for this i atom from the interaction with this j atom. */
 637             velec            = _mm_andnot_ps(dummy_mask,velec);
 638             velecsum         = _mm_add_ps(velecsum,velec);
 639
 640             fscal            = felec;
 641
 642             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 643
 644             /* Calculate temporary vectorial force */
 645             tx               = _mm_mul_ps(fscal,dx30);
 646             ty               = _mm_mul_ps(fscal,dy30);
 647             tz               = _mm_mul_ps(fscal,dz30);
 648
 649             /* Update vectorial force */
 650             fix3             = _mm_add_ps(fix3,tx);
 651             fiy3             = _mm_add_ps(fiy3,ty);
 652             fiz3             = _mm_add_ps(fiz3,tz);
 653
 654             fjx0             = _mm_add_ps(fjx0,tx);
 655             fjy0             = _mm_add_ps(fjy0,ty);
 656             fjz0             = _mm_add_ps(fjz0,tz);
 657
 658             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 659             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 660             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 661             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 662
 663             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 664
 665             /* Inner loop uses 153 flops */
 666         }
 667
 668         /* End of innermost loop */
 669
 670         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 671                                               f+i_coord_offset,fshift+i_shift_offset);
 672
 673         ggid                        = gid[iidx];
 674         /* Update potential energies */
 675         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 676         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 677
 678         /* Increment number of inner iterations */
 679         inneriter                  += j_index_end - j_index_start;
 680
 681         /* Outer loop uses 26 flops */
 682     }
 683
 684     /* Increment number of outer iterations */
 685     outeriter        += nri;
 686
 687     /* Update outer/inner flops */
 688
 689     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*153);
 690 }
 691 /*
 692  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse4_1_single
 693  * Electrostatics interaction: ReactionField
 694  * VdW interaction:            CubicSplineTable
 695  * Geometry:                   Water4-Particle
 696  * Calculate force/pot:        Force
 697  */
 698 void
 699 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse4_1_single
 700                     (t_nblist                    * gmx_restrict       nlist,
 701                      rvec                        * gmx_restrict          xx,
 702                      rvec                        * gmx_restrict          ff,
 703                      t_forcerec                  * gmx_restrict          fr,
 704                      t_mdatoms                   * gmx_restrict     mdatoms,
 705                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 706                      t_nrnb                      * gmx_restrict        nrnb)
 707 {
 708     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 709      * just 0 for non-waters.
 710      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 711      * jnr indices corresponding to data put in the four positions in the SIMD register.
 712      */
 713     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 714     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 715     int              jnrA,jnrB,jnrC,jnrD;
 716     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 717     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 718     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 719     real             rcutoff_scalar;
 720     real             *shiftvec,*fshift,*x,*f;
 721     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 722     real             scratch[4*DIM];
 723     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 724     int              vdwioffset0;
 725     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 726     int              vdwioffset1;
 727     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 728     int              vdwioffset2;
 729     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 730     int              vdwioffset3;
 731     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 732     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 733     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 734     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 735     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 736     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 737     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 738     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 739     real             *charge;
 740     int              nvdwtype;
 741     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 742     int              *vdwtype;
 743     real             *vdwparam;
 744     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 745     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 746     __m128i          vfitab;
 747     __m128i          ifour       = _mm_set1_epi32(4);
 748     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 749     real             *vftab;
 750     __m128           dummy_mask,cutoff_mask;
 751     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 752     __m128           one     = _mm_set1_ps(1.0);
 753     __m128           two     = _mm_set1_ps(2.0);
 754     x                = xx[0];
 755     f                = ff[0];
 756
 757     nri              = nlist->nri;
 758     iinr             = nlist->iinr;
 759     jindex           = nlist->jindex;
 760     jjnr             = nlist->jjnr;
 761     shiftidx         = nlist->shift;
 762     gid              = nlist->gid;
 763     shiftvec         = fr->shift_vec[0];
 764     fshift           = fr->fshift[0];
 765     facel            = _mm_set1_ps(fr->epsfac);
 766     charge           = mdatoms->chargeA;
 767     krf              = _mm_set1_ps(fr->ic->k_rf);
 768     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 769     crf              = _mm_set1_ps(fr->ic->c_rf);
 770     nvdwtype         = fr->ntype;
 771     vdwparam         = fr->nbfp;
 772     vdwtype          = mdatoms->typeA;
 773
 774     vftab            = kernel_data->table_vdw->data;
 775     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 776
 777     /* Setup water-specific parameters */
 778     inr              = nlist->iinr[0];
 779     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 780     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 781     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 782     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 783
 784     /* Avoid stupid compiler warnings */
 785     jnrA = jnrB = jnrC = jnrD = 0;
 786     j_coord_offsetA = 0;
 787     j_coord_offsetB = 0;
 788     j_coord_offsetC = 0;
 789     j_coord_offsetD = 0;
 790
 791     outeriter        = 0;
 792     inneriter        = 0;
 793
 794     for(iidx=0;iidx<4*DIM;iidx++)
 795     {
 796         scratch[iidx] = 0.0;
 797     }
 798
 799     /* Start outer loop over neighborlists */
 800     for(iidx=0; iidx<nri; iidx++)
 801     {
 802         /* Load shift vector for this list */
 803         i_shift_offset   = DIM*shiftidx[iidx];
 804
 805         /* Load limits for loop over neighbors */
 806         j_index_start    = jindex[iidx];
 807         j_index_end      = jindex[iidx+1];
 808
 809         /* Get outer coordinate index */
 810         inr              = iinr[iidx];
 811         i_coord_offset   = DIM*inr;
 812
 813         /* Load i particle coords and add shift vector */
 814         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 815                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 816
 817         fix0             = _mm_setzero_ps();
 818         fiy0             = _mm_setzero_ps();
 819         fiz0             = _mm_setzero_ps();
 820         fix1             = _mm_setzero_ps();
 821         fiy1             = _mm_setzero_ps();
 822         fiz1             = _mm_setzero_ps();
 823         fix2             = _mm_setzero_ps();
 824         fiy2             = _mm_setzero_ps();
 825         fiz2             = _mm_setzero_ps();
 826         fix3             = _mm_setzero_ps();
 827         fiy3             = _mm_setzero_ps();
 828         fiz3             = _mm_setzero_ps();
 829
 830         /* Start inner kernel loop */
 831         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 832         {
 833
 834             /* Get j neighbor index, and coordinate index */
 835             jnrA             = jjnr[jidx];
 836             jnrB             = jjnr[jidx+1];
 837             jnrC             = jjnr[jidx+2];
 838             jnrD             = jjnr[jidx+3];
 839             j_coord_offsetA  = DIM*jnrA;
 840             j_coord_offsetB  = DIM*jnrB;
 841             j_coord_offsetC  = DIM*jnrC;
 842             j_coord_offsetD  = DIM*jnrD;
 843
 844             /* load j atom coordinates */
 845             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 846                                               x+j_coord_offsetC,x+j_coord_offsetD,
 847                                               &jx0,&jy0,&jz0);
 848
 849             /* Calculate displacement vector */
 850             dx00             = _mm_sub_ps(ix0,jx0);
 851             dy00             = _mm_sub_ps(iy0,jy0);
 852             dz00             = _mm_sub_ps(iz0,jz0);
 853             dx10             = _mm_sub_ps(ix1,jx0);
 854             dy10             = _mm_sub_ps(iy1,jy0);
 855             dz10             = _mm_sub_ps(iz1,jz0);
 856             dx20             = _mm_sub_ps(ix2,jx0);
 857             dy20             = _mm_sub_ps(iy2,jy0);
 858             dz20             = _mm_sub_ps(iz2,jz0);
 859             dx30             = _mm_sub_ps(ix3,jx0);
 860             dy30             = _mm_sub_ps(iy3,jy0);
 861             dz30             = _mm_sub_ps(iz3,jz0);
 862
 863             /* Calculate squared distance and things based on it */
 864             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 865             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 866             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 867             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 868
 869             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 870             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 871             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 872             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 873
 874             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 875             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 876             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 877
 878             /* Load parameters for j particles */
 879             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 880                                                               charge+jnrC+0,charge+jnrD+0);
 881             vdwjidx0A        = 2*vdwtype[jnrA+0];
 882             vdwjidx0B        = 2*vdwtype[jnrB+0];
 883             vdwjidx0C        = 2*vdwtype[jnrC+0];
 884             vdwjidx0D        = 2*vdwtype[jnrD+0];
 885
 886             fjx0             = _mm_setzero_ps();
 887             fjy0             = _mm_setzero_ps();
 888             fjz0             = _mm_setzero_ps();
 889
 890             /**************************
 891              * CALCULATE INTERACTIONS *
 892              **************************/
 893
 894             r00              = _mm_mul_ps(rsq00,rinv00);
 895
 896             /* Compute parameters for interactions between i and j atoms */
 897             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 898                                          vdwparam+vdwioffset0+vdwjidx0B,
 899                                          vdwparam+vdwioffset0+vdwjidx0C,
 900                                          vdwparam+vdwioffset0+vdwjidx0D,
 901                                          &c6_00,&c12_00);
 902
 903             /* Calculate table index by multiplying r with table scale and truncate to integer */
 904             rt               = _mm_mul_ps(r00,vftabscale);
 905             vfitab           = _mm_cvttps_epi32(rt);
 906             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 907             vfitab           = _mm_slli_epi32(vfitab,3);
 908
 909             /* CUBIC SPLINE TABLE DISPERSION */
 910             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 911             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 912             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 913             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 914             _MM_TRANSPOSE4_PS(Y,F,G,H);
 915             Heps             = _mm_mul_ps(vfeps,H);
 916             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 917             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 918             fvdw6            = _mm_mul_ps(c6_00,FF);
 919
 920             /* CUBIC SPLINE TABLE REPULSION */
 921             vfitab           = _mm_add_epi32(vfitab,ifour);
 922             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 923             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 924             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 925             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 926             _MM_TRANSPOSE4_PS(Y,F,G,H);
 927             Heps             = _mm_mul_ps(vfeps,H);
 928             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 929             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 930             fvdw12           = _mm_mul_ps(c12_00,FF);
 931             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 932
 933             fscal            = fvdw;
 934
 935             /* Calculate temporary vectorial force */
 936             tx               = _mm_mul_ps(fscal,dx00);
 937             ty               = _mm_mul_ps(fscal,dy00);
 938             tz               = _mm_mul_ps(fscal,dz00);
 939
 940             /* Update vectorial force */
 941             fix0             = _mm_add_ps(fix0,tx);
 942             fiy0             = _mm_add_ps(fiy0,ty);
 943             fiz0             = _mm_add_ps(fiz0,tz);
 944
 945             fjx0             = _mm_add_ps(fjx0,tx);
 946             fjy0             = _mm_add_ps(fjy0,ty);
 947             fjz0             = _mm_add_ps(fjz0,tz);
 948
 949             /**************************
 950              * CALCULATE INTERACTIONS *
 951              **************************/
 952
 953             /* Compute parameters for interactions between i and j atoms */
 954             qq10             = _mm_mul_ps(iq1,jq0);
 955
 956             /* REACTION-FIELD ELECTROSTATICS */
 957             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 958
 959             fscal            = felec;
 960
 961             /* Calculate temporary vectorial force */
 962             tx               = _mm_mul_ps(fscal,dx10);
 963             ty               = _mm_mul_ps(fscal,dy10);
 964             tz               = _mm_mul_ps(fscal,dz10);
 965
 966             /* Update vectorial force */
 967             fix1             = _mm_add_ps(fix1,tx);
 968             fiy1             = _mm_add_ps(fiy1,ty);
 969             fiz1             = _mm_add_ps(fiz1,tz);
 970
 971             fjx0             = _mm_add_ps(fjx0,tx);
 972             fjy0             = _mm_add_ps(fjy0,ty);
 973             fjz0             = _mm_add_ps(fjz0,tz);
 974
 975             /**************************
 976              * CALCULATE INTERACTIONS *
 977              **************************/
 978
 979             /* Compute parameters for interactions between i and j atoms */
 980             qq20             = _mm_mul_ps(iq2,jq0);
 981
 982             /* REACTION-FIELD ELECTROSTATICS */
 983             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 984
 985             fscal            = felec;
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = _mm_mul_ps(fscal,dx20);
 989             ty               = _mm_mul_ps(fscal,dy20);
 990             tz               = _mm_mul_ps(fscal,dz20);
 991
 992             /* Update vectorial force */
 993             fix2             = _mm_add_ps(fix2,tx);
 994             fiy2             = _mm_add_ps(fiy2,ty);
 995             fiz2             = _mm_add_ps(fiz2,tz);
 996
 997             fjx0             = _mm_add_ps(fjx0,tx);
 998             fjy0             = _mm_add_ps(fjy0,ty);
 999             fjz0             = _mm_add_ps(fjz0,tz);
1000
1001             /**************************
1002              * CALCULATE INTERACTIONS *
1003              **************************/
1004
1005             /* Compute parameters for interactions between i and j atoms */
1006             qq30             = _mm_mul_ps(iq3,jq0);
1007
1008             /* REACTION-FIELD ELECTROSTATICS */
1009             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1010
1011             fscal            = felec;
1012
1013             /* Calculate temporary vectorial force */
1014             tx               = _mm_mul_ps(fscal,dx30);
1015             ty               = _mm_mul_ps(fscal,dy30);
1016             tz               = _mm_mul_ps(fscal,dz30);
1017
1018             /* Update vectorial force */
1019             fix3             = _mm_add_ps(fix3,tx);
1020             fiy3             = _mm_add_ps(fiy3,ty);
1021             fiz3             = _mm_add_ps(fiz3,tz);
1022
1023             fjx0             = _mm_add_ps(fjx0,tx);
1024             fjy0             = _mm_add_ps(fjy0,ty);
1025             fjz0             = _mm_add_ps(fjz0,tz);
1026
1027             fjptrA             = f+j_coord_offsetA;
1028             fjptrB             = f+j_coord_offsetB;
1029             fjptrC             = f+j_coord_offsetC;
1030             fjptrD             = f+j_coord_offsetD;
1031
1032             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1033
1034             /* Inner loop uses 129 flops */
1035         }
1036
1037         if(jidx<j_index_end)
1038         {
1039
1040             /* Get j neighbor index, and coordinate index */
1041             jnrlistA         = jjnr[jidx];
1042             jnrlistB         = jjnr[jidx+1];
1043             jnrlistC         = jjnr[jidx+2];
1044             jnrlistD         = jjnr[jidx+3];
1045             /* Sign of each element will be negative for non-real atoms.
1046              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1047              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1048              */
1049             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1050             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1051             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1052             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1053             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1054             j_coord_offsetA  = DIM*jnrA;
1055             j_coord_offsetB  = DIM*jnrB;
1056             j_coord_offsetC  = DIM*jnrC;
1057             j_coord_offsetD  = DIM*jnrD;
1058
1059             /* load j atom coordinates */
1060             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1061                                               x+j_coord_offsetC,x+j_coord_offsetD,
1062                                               &jx0,&jy0,&jz0);
1063
1064             /* Calculate displacement vector */
1065             dx00             = _mm_sub_ps(ix0,jx0);
1066             dy00             = _mm_sub_ps(iy0,jy0);
1067             dz00             = _mm_sub_ps(iz0,jz0);
1068             dx10             = _mm_sub_ps(ix1,jx0);
1069             dy10             = _mm_sub_ps(iy1,jy0);
1070             dz10             = _mm_sub_ps(iz1,jz0);
1071             dx20             = _mm_sub_ps(ix2,jx0);
1072             dy20             = _mm_sub_ps(iy2,jy0);
1073             dz20             = _mm_sub_ps(iz2,jz0);
1074             dx30             = _mm_sub_ps(ix3,jx0);
1075             dy30             = _mm_sub_ps(iy3,jy0);
1076             dz30             = _mm_sub_ps(iz3,jz0);
1077
1078             /* Calculate squared distance and things based on it */
1079             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1080             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1081             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1082             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1083
1084             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1085             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1086             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1087             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1088
1089             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1090             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1091             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1092
1093             /* Load parameters for j particles */
1094             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1095                                                               charge+jnrC+0,charge+jnrD+0);
1096             vdwjidx0A        = 2*vdwtype[jnrA+0];
1097             vdwjidx0B        = 2*vdwtype[jnrB+0];
1098             vdwjidx0C        = 2*vdwtype[jnrC+0];
1099             vdwjidx0D        = 2*vdwtype[jnrD+0];
1100
1101             fjx0             = _mm_setzero_ps();
1102             fjy0             = _mm_setzero_ps();
1103             fjz0             = _mm_setzero_ps();
1104
1105             /**************************
1106              * CALCULATE INTERACTIONS *
1107              **************************/
1108
1109             r00              = _mm_mul_ps(rsq00,rinv00);
1110             r00              = _mm_andnot_ps(dummy_mask,r00);
1111
1112             /* Compute parameters for interactions between i and j atoms */
1113             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1114                                          vdwparam+vdwioffset0+vdwjidx0B,
1115                                          vdwparam+vdwioffset0+vdwjidx0C,
1116                                          vdwparam+vdwioffset0+vdwjidx0D,
1117                                          &c6_00,&c12_00);
1118
1119             /* Calculate table index by multiplying r with table scale and truncate to integer */
1120             rt               = _mm_mul_ps(r00,vftabscale);
1121             vfitab           = _mm_cvttps_epi32(rt);
1122             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1123             vfitab           = _mm_slli_epi32(vfitab,3);
1124
1125             /* CUBIC SPLINE TABLE DISPERSION */
1126             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1127             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1128             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1129             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1130             _MM_TRANSPOSE4_PS(Y,F,G,H);
1131             Heps             = _mm_mul_ps(vfeps,H);
1132             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1133             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1134             fvdw6            = _mm_mul_ps(c6_00,FF);
1135
1136             /* CUBIC SPLINE TABLE REPULSION */
1137             vfitab           = _mm_add_epi32(vfitab,ifour);
1138             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1139             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1140             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1141             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1142             _MM_TRANSPOSE4_PS(Y,F,G,H);
1143             Heps             = _mm_mul_ps(vfeps,H);
1144             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1145             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1146             fvdw12           = _mm_mul_ps(c12_00,FF);
1147             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1148
1149             fscal            = fvdw;
1150
1151             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1152
1153             /* Calculate temporary vectorial force */
1154             tx               = _mm_mul_ps(fscal,dx00);
1155             ty               = _mm_mul_ps(fscal,dy00);
1156             tz               = _mm_mul_ps(fscal,dz00);
1157
1158             /* Update vectorial force */
1159             fix0             = _mm_add_ps(fix0,tx);
1160             fiy0             = _mm_add_ps(fiy0,ty);
1161             fiz0             = _mm_add_ps(fiz0,tz);
1162
1163             fjx0             = _mm_add_ps(fjx0,tx);
1164             fjy0             = _mm_add_ps(fjy0,ty);
1165             fjz0             = _mm_add_ps(fjz0,tz);
1166
1167             /**************************
1168              * CALCULATE INTERACTIONS *
1169              **************************/
1170
1171             /* Compute parameters for interactions between i and j atoms */
1172             qq10             = _mm_mul_ps(iq1,jq0);
1173
1174             /* REACTION-FIELD ELECTROSTATICS */
1175             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1176
1177             fscal            = felec;
1178
1179             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1180
1181             /* Calculate temporary vectorial force */
1182             tx               = _mm_mul_ps(fscal,dx10);
1183             ty               = _mm_mul_ps(fscal,dy10);
1184             tz               = _mm_mul_ps(fscal,dz10);
1185
1186             /* Update vectorial force */
1187             fix1             = _mm_add_ps(fix1,tx);
1188             fiy1             = _mm_add_ps(fiy1,ty);
1189             fiz1             = _mm_add_ps(fiz1,tz);
1190
1191             fjx0             = _mm_add_ps(fjx0,tx);
1192             fjy0             = _mm_add_ps(fjy0,ty);
1193             fjz0             = _mm_add_ps(fjz0,tz);
1194
1195             /**************************
1196              * CALCULATE INTERACTIONS *
1197              **************************/
1198
1199             /* Compute parameters for interactions between i and j atoms */
1200             qq20             = _mm_mul_ps(iq2,jq0);
1201
1202             /* REACTION-FIELD ELECTROSTATICS */
1203             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1204
1205             fscal            = felec;
1206
1207             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1208
1209             /* Calculate temporary vectorial force */
1210             tx               = _mm_mul_ps(fscal,dx20);
1211             ty               = _mm_mul_ps(fscal,dy20);
1212             tz               = _mm_mul_ps(fscal,dz20);
1213
1214             /* Update vectorial force */
1215             fix2             = _mm_add_ps(fix2,tx);
1216             fiy2             = _mm_add_ps(fiy2,ty);
1217             fiz2             = _mm_add_ps(fiz2,tz);
1218
1219             fjx0             = _mm_add_ps(fjx0,tx);
1220             fjy0             = _mm_add_ps(fjy0,ty);
1221             fjz0             = _mm_add_ps(fjz0,tz);
1222
1223             /**************************
1224              * CALCULATE INTERACTIONS *
1225              **************************/
1226
1227             /* Compute parameters for interactions between i and j atoms */
1228             qq30             = _mm_mul_ps(iq3,jq0);
1229
1230             /* REACTION-FIELD ELECTROSTATICS */
1231             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1232
1233             fscal            = felec;
1234
1235             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1236
1237             /* Calculate temporary vectorial force */
1238             tx               = _mm_mul_ps(fscal,dx30);
1239             ty               = _mm_mul_ps(fscal,dy30);
1240             tz               = _mm_mul_ps(fscal,dz30);
1241
1242             /* Update vectorial force */
1243             fix3             = _mm_add_ps(fix3,tx);
1244             fiy3             = _mm_add_ps(fiy3,ty);
1245             fiz3             = _mm_add_ps(fiz3,tz);
1246
1247             fjx0             = _mm_add_ps(fjx0,tx);
1248             fjy0             = _mm_add_ps(fjy0,ty);
1249             fjz0             = _mm_add_ps(fjz0,tz);
1250
1251             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1252             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1253             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1254             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1255
1256             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1257
1258             /* Inner loop uses 130 flops */
1259         }
1260
1261         /* End of innermost loop */
1262
1263         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1264                                               f+i_coord_offset,fshift+i_shift_offset);
1265
1266         /* Increment number of inner iterations */
1267         inneriter                  += j_index_end - j_index_start;
1268
1269         /* Outer loop uses 24 flops */
1270     }
1271
1272     /* Increment number of outer iterations */
1273     outeriter        += nri;
1274
1275     /* Update outer/inner flops */
1276
1277     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*130);
1278 }