src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_single.h"
  48 #include "kernelutil_x86_sse2_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_sse2_single
  52  * Electrostatics interaction: CubicSplineTable
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_sse2_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              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     nvdwtype         = fr->ntype;
 127     vdwparam         = fr->nbfp;
 128     vdwtype          = mdatoms->typeA;
 129
 130     vftab            = kernel_data->table_elec_vdw->data;
 131     vftabscale       = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
 132
 133     /* Setup water-specific parameters */
 134     inr              = nlist->iinr[0];
 135     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 136     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 137     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 138     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 139
 140     /* Avoid stupid compiler warnings */
 141     jnrA = jnrB = jnrC = jnrD = 0;
 142     j_coord_offsetA = 0;
 143     j_coord_offsetB = 0;
 144     j_coord_offsetC = 0;
 145     j_coord_offsetD = 0;
 146
 147     outeriter        = 0;
 148     inneriter        = 0;
 149
 150     for(iidx=0;iidx<4*DIM;iidx++)
 151     {
 152         scratch[iidx] = 0.0;
 153     }
 154
 155     /* Start outer loop over neighborlists */
 156     for(iidx=0; iidx<nri; iidx++)
 157     {
 158         /* Load shift vector for this list */
 159         i_shift_offset   = DIM*shiftidx[iidx];
 160
 161         /* Load limits for loop over neighbors */
 162         j_index_start    = jindex[iidx];
 163         j_index_end      = jindex[iidx+1];
 164
 165         /* Get outer coordinate index */
 166         inr              = iinr[iidx];
 167         i_coord_offset   = DIM*inr;
 168
 169         /* Load i particle coords and add shift vector */
 170         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 171                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 172
 173         fix0             = _mm_setzero_ps();
 174         fiy0             = _mm_setzero_ps();
 175         fiz0             = _mm_setzero_ps();
 176         fix1             = _mm_setzero_ps();
 177         fiy1             = _mm_setzero_ps();
 178         fiz1             = _mm_setzero_ps();
 179         fix2             = _mm_setzero_ps();
 180         fiy2             = _mm_setzero_ps();
 181         fiz2             = _mm_setzero_ps();
 182         fix3             = _mm_setzero_ps();
 183         fiy3             = _mm_setzero_ps();
 184         fiz3             = _mm_setzero_ps();
 185
 186         /* Reset potential sums */
 187         velecsum         = _mm_setzero_ps();
 188         vvdwsum          = _mm_setzero_ps();
 189
 190         /* Start inner kernel loop */
 191         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 192         {
 193
 194             /* Get j neighbor index, and coordinate index */
 195             jnrA             = jjnr[jidx];
 196             jnrB             = jjnr[jidx+1];
 197             jnrC             = jjnr[jidx+2];
 198             jnrD             = jjnr[jidx+3];
 199             j_coord_offsetA  = DIM*jnrA;
 200             j_coord_offsetB  = DIM*jnrB;
 201             j_coord_offsetC  = DIM*jnrC;
 202             j_coord_offsetD  = DIM*jnrD;
 203
 204             /* load j atom coordinates */
 205             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 206                                               x+j_coord_offsetC,x+j_coord_offsetD,
 207                                               &jx0,&jy0,&jz0);
 208
 209             /* Calculate displacement vector */
 210             dx00             = _mm_sub_ps(ix0,jx0);
 211             dy00             = _mm_sub_ps(iy0,jy0);
 212             dz00             = _mm_sub_ps(iz0,jz0);
 213             dx10             = _mm_sub_ps(ix1,jx0);
 214             dy10             = _mm_sub_ps(iy1,jy0);
 215             dz10             = _mm_sub_ps(iz1,jz0);
 216             dx20             = _mm_sub_ps(ix2,jx0);
 217             dy20             = _mm_sub_ps(iy2,jy0);
 218             dz20             = _mm_sub_ps(iz2,jz0);
 219             dx30             = _mm_sub_ps(ix3,jx0);
 220             dy30             = _mm_sub_ps(iy3,jy0);
 221             dz30             = _mm_sub_ps(iz3,jz0);
 222
 223             /* Calculate squared distance and things based on it */
 224             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 225             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 226             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 227             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 228
 229             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 230             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 231             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 232             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 233
 234             /* Load parameters for j particles */
 235             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 236                                                               charge+jnrC+0,charge+jnrD+0);
 237             vdwjidx0A        = 2*vdwtype[jnrA+0];
 238             vdwjidx0B        = 2*vdwtype[jnrB+0];
 239             vdwjidx0C        = 2*vdwtype[jnrC+0];
 240             vdwjidx0D        = 2*vdwtype[jnrD+0];
 241
 242             fjx0             = _mm_setzero_ps();
 243             fjy0             = _mm_setzero_ps();
 244             fjz0             = _mm_setzero_ps();
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             r00              = _mm_mul_ps(rsq00,rinv00);
 251
 252             /* Compute parameters for interactions between i and j atoms */
 253             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 254                                          vdwparam+vdwioffset0+vdwjidx0B,
 255                                          vdwparam+vdwioffset0+vdwjidx0C,
 256                                          vdwparam+vdwioffset0+vdwjidx0D,
 257                                          &c6_00,&c12_00);
 258
 259             /* Calculate table index by multiplying r with table scale and truncate to integer */
 260             rt               = _mm_mul_ps(r00,vftabscale);
 261             vfitab           = _mm_cvttps_epi32(rt);
 262             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 263             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 264
 265             /* CUBIC SPLINE TABLE DISPERSION */
 266             vfitab           = _mm_add_epi32(vfitab,ifour);
 267             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 268             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 269             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 270             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 271             _MM_TRANSPOSE4_PS(Y,F,G,H);
 272             Heps             = _mm_mul_ps(vfeps,H);
 273             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 274             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 275             vvdw6            = _mm_mul_ps(c6_00,VV);
 276             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 277             fvdw6            = _mm_mul_ps(c6_00,FF);
 278
 279             /* CUBIC SPLINE TABLE REPULSION */
 280             vfitab           = _mm_add_epi32(vfitab,ifour);
 281             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 282             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 283             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 284             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 285             _MM_TRANSPOSE4_PS(Y,F,G,H);
 286             Heps             = _mm_mul_ps(vfeps,H);
 287             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 288             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 289             vvdw12           = _mm_mul_ps(c12_00,VV);
 290             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 291             fvdw12           = _mm_mul_ps(c12_00,FF);
 292             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 293             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 294
 295             /* Update potential sum for this i atom from the interaction with this j atom. */
 296             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 297
 298             fscal            = fvdw;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = _mm_mul_ps(fscal,dx00);
 302             ty               = _mm_mul_ps(fscal,dy00);
 303             tz               = _mm_mul_ps(fscal,dz00);
 304
 305             /* Update vectorial force */
 306             fix0             = _mm_add_ps(fix0,tx);
 307             fiy0             = _mm_add_ps(fiy0,ty);
 308             fiz0             = _mm_add_ps(fiz0,tz);
 309
 310             fjx0             = _mm_add_ps(fjx0,tx);
 311             fjy0             = _mm_add_ps(fjy0,ty);
 312             fjz0             = _mm_add_ps(fjz0,tz);
 313
 314             /**************************
 315              * CALCULATE INTERACTIONS *
 316              **************************/
 317
 318             r10              = _mm_mul_ps(rsq10,rinv10);
 319
 320             /* Compute parameters for interactions between i and j atoms */
 321             qq10             = _mm_mul_ps(iq1,jq0);
 322
 323             /* Calculate table index by multiplying r with table scale and truncate to integer */
 324             rt               = _mm_mul_ps(r10,vftabscale);
 325             vfitab           = _mm_cvttps_epi32(rt);
 326             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 327             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 328
 329             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 330             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 331             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 332             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 333             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 334             _MM_TRANSPOSE4_PS(Y,F,G,H);
 335             Heps             = _mm_mul_ps(vfeps,H);
 336             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 337             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 338             velec            = _mm_mul_ps(qq10,VV);
 339             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 340             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 341
 342             /* Update potential sum for this i atom from the interaction with this j atom. */
 343             velecsum         = _mm_add_ps(velecsum,velec);
 344
 345             fscal            = felec;
 346
 347             /* Calculate temporary vectorial force */
 348             tx               = _mm_mul_ps(fscal,dx10);
 349             ty               = _mm_mul_ps(fscal,dy10);
 350             tz               = _mm_mul_ps(fscal,dz10);
 351
 352             /* Update vectorial force */
 353             fix1             = _mm_add_ps(fix1,tx);
 354             fiy1             = _mm_add_ps(fiy1,ty);
 355             fiz1             = _mm_add_ps(fiz1,tz);
 356
 357             fjx0             = _mm_add_ps(fjx0,tx);
 358             fjy0             = _mm_add_ps(fjy0,ty);
 359             fjz0             = _mm_add_ps(fjz0,tz);
 360
 361             /**************************
 362              * CALCULATE INTERACTIONS *
 363              **************************/
 364
 365             r20              = _mm_mul_ps(rsq20,rinv20);
 366
 367             /* Compute parameters for interactions between i and j atoms */
 368             qq20             = _mm_mul_ps(iq2,jq0);
 369
 370             /* Calculate table index by multiplying r with table scale and truncate to integer */
 371             rt               = _mm_mul_ps(r20,vftabscale);
 372             vfitab           = _mm_cvttps_epi32(rt);
 373             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 374             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 375
 376             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 377             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 378             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 379             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 380             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 381             _MM_TRANSPOSE4_PS(Y,F,G,H);
 382             Heps             = _mm_mul_ps(vfeps,H);
 383             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 384             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 385             velec            = _mm_mul_ps(qq20,VV);
 386             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 387             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
 388
 389             /* Update potential sum for this i atom from the interaction with this j atom. */
 390             velecsum         = _mm_add_ps(velecsum,velec);
 391
 392             fscal            = felec;
 393
 394             /* Calculate temporary vectorial force */
 395             tx               = _mm_mul_ps(fscal,dx20);
 396             ty               = _mm_mul_ps(fscal,dy20);
 397             tz               = _mm_mul_ps(fscal,dz20);
 398
 399             /* Update vectorial force */
 400             fix2             = _mm_add_ps(fix2,tx);
 401             fiy2             = _mm_add_ps(fiy2,ty);
 402             fiz2             = _mm_add_ps(fiz2,tz);
 403
 404             fjx0             = _mm_add_ps(fjx0,tx);
 405             fjy0             = _mm_add_ps(fjy0,ty);
 406             fjz0             = _mm_add_ps(fjz0,tz);
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             r30              = _mm_mul_ps(rsq30,rinv30);
 413
 414             /* Compute parameters for interactions between i and j atoms */
 415             qq30             = _mm_mul_ps(iq3,jq0);
 416
 417             /* Calculate table index by multiplying r with table scale and truncate to integer */
 418             rt               = _mm_mul_ps(r30,vftabscale);
 419             vfitab           = _mm_cvttps_epi32(rt);
 420             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 421             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 422
 423             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 424             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 425             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 426             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 427             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 428             _MM_TRANSPOSE4_PS(Y,F,G,H);
 429             Heps             = _mm_mul_ps(vfeps,H);
 430             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 431             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 432             velec            = _mm_mul_ps(qq30,VV);
 433             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 434             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
 435
 436             /* Update potential sum for this i atom from the interaction with this j atom. */
 437             velecsum         = _mm_add_ps(velecsum,velec);
 438
 439             fscal            = felec;
 440
 441             /* Calculate temporary vectorial force */
 442             tx               = _mm_mul_ps(fscal,dx30);
 443             ty               = _mm_mul_ps(fscal,dy30);
 444             tz               = _mm_mul_ps(fscal,dz30);
 445
 446             /* Update vectorial force */
 447             fix3             = _mm_add_ps(fix3,tx);
 448             fiy3             = _mm_add_ps(fiy3,ty);
 449             fiz3             = _mm_add_ps(fiz3,tz);
 450
 451             fjx0             = _mm_add_ps(fjx0,tx);
 452             fjy0             = _mm_add_ps(fjy0,ty);
 453             fjz0             = _mm_add_ps(fjz0,tz);
 454
 455             fjptrA             = f+j_coord_offsetA;
 456             fjptrB             = f+j_coord_offsetB;
 457             fjptrC             = f+j_coord_offsetC;
 458             fjptrD             = f+j_coord_offsetD;
 459
 460             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 461
 462             /* Inner loop uses 185 flops */
 463         }
 464
 465         if(jidx<j_index_end)
 466         {
 467
 468             /* Get j neighbor index, and coordinate index */
 469             jnrlistA         = jjnr[jidx];
 470             jnrlistB         = jjnr[jidx+1];
 471             jnrlistC         = jjnr[jidx+2];
 472             jnrlistD         = jjnr[jidx+3];
 473             /* Sign of each element will be negative for non-real atoms.
 474              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 475              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 476              */
 477             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 478             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 479             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 480             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 481             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 482             j_coord_offsetA  = DIM*jnrA;
 483             j_coord_offsetB  = DIM*jnrB;
 484             j_coord_offsetC  = DIM*jnrC;
 485             j_coord_offsetD  = DIM*jnrD;
 486
 487             /* load j atom coordinates */
 488             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 489                                               x+j_coord_offsetC,x+j_coord_offsetD,
 490                                               &jx0,&jy0,&jz0);
 491
 492             /* Calculate displacement vector */
 493             dx00             = _mm_sub_ps(ix0,jx0);
 494             dy00             = _mm_sub_ps(iy0,jy0);
 495             dz00             = _mm_sub_ps(iz0,jz0);
 496             dx10             = _mm_sub_ps(ix1,jx0);
 497             dy10             = _mm_sub_ps(iy1,jy0);
 498             dz10             = _mm_sub_ps(iz1,jz0);
 499             dx20             = _mm_sub_ps(ix2,jx0);
 500             dy20             = _mm_sub_ps(iy2,jy0);
 501             dz20             = _mm_sub_ps(iz2,jz0);
 502             dx30             = _mm_sub_ps(ix3,jx0);
 503             dy30             = _mm_sub_ps(iy3,jy0);
 504             dz30             = _mm_sub_ps(iz3,jz0);
 505
 506             /* Calculate squared distance and things based on it */
 507             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 508             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 509             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 510             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 511
 512             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 513             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 514             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 515             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 516
 517             /* Load parameters for j particles */
 518             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 519                                                               charge+jnrC+0,charge+jnrD+0);
 520             vdwjidx0A        = 2*vdwtype[jnrA+0];
 521             vdwjidx0B        = 2*vdwtype[jnrB+0];
 522             vdwjidx0C        = 2*vdwtype[jnrC+0];
 523             vdwjidx0D        = 2*vdwtype[jnrD+0];
 524
 525             fjx0             = _mm_setzero_ps();
 526             fjy0             = _mm_setzero_ps();
 527             fjz0             = _mm_setzero_ps();
 528
 529             /**************************
 530              * CALCULATE INTERACTIONS *
 531              **************************/
 532
 533             r00              = _mm_mul_ps(rsq00,rinv00);
 534             r00              = _mm_andnot_ps(dummy_mask,r00);
 535
 536             /* Compute parameters for interactions between i and j atoms */
 537             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 538                                          vdwparam+vdwioffset0+vdwjidx0B,
 539                                          vdwparam+vdwioffset0+vdwjidx0C,
 540                                          vdwparam+vdwioffset0+vdwjidx0D,
 541                                          &c6_00,&c12_00);
 542
 543             /* Calculate table index by multiplying r with table scale and truncate to integer */
 544             rt               = _mm_mul_ps(r00,vftabscale);
 545             vfitab           = _mm_cvttps_epi32(rt);
 546             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 547             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 548
 549             /* CUBIC SPLINE TABLE DISPERSION */
 550             vfitab           = _mm_add_epi32(vfitab,ifour);
 551             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 552             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 553             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 554             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 555             _MM_TRANSPOSE4_PS(Y,F,G,H);
 556             Heps             = _mm_mul_ps(vfeps,H);
 557             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 558             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 559             vvdw6            = _mm_mul_ps(c6_00,VV);
 560             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 561             fvdw6            = _mm_mul_ps(c6_00,FF);
 562
 563             /* CUBIC SPLINE TABLE REPULSION */
 564             vfitab           = _mm_add_epi32(vfitab,ifour);
 565             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 566             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 567             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 568             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 569             _MM_TRANSPOSE4_PS(Y,F,G,H);
 570             Heps             = _mm_mul_ps(vfeps,H);
 571             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 572             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 573             vvdw12           = _mm_mul_ps(c12_00,VV);
 574             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 575             fvdw12           = _mm_mul_ps(c12_00,FF);
 576             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 577             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 578
 579             /* Update potential sum for this i atom from the interaction with this j atom. */
 580             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 581             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 582
 583             fscal            = fvdw;
 584
 585             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 586
 587             /* Calculate temporary vectorial force */
 588             tx               = _mm_mul_ps(fscal,dx00);
 589             ty               = _mm_mul_ps(fscal,dy00);
 590             tz               = _mm_mul_ps(fscal,dz00);
 591
 592             /* Update vectorial force */
 593             fix0             = _mm_add_ps(fix0,tx);
 594             fiy0             = _mm_add_ps(fiy0,ty);
 595             fiz0             = _mm_add_ps(fiz0,tz);
 596
 597             fjx0             = _mm_add_ps(fjx0,tx);
 598             fjy0             = _mm_add_ps(fjy0,ty);
 599             fjz0             = _mm_add_ps(fjz0,tz);
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             r10              = _mm_mul_ps(rsq10,rinv10);
 606             r10              = _mm_andnot_ps(dummy_mask,r10);
 607
 608             /* Compute parameters for interactions between i and j atoms */
 609             qq10             = _mm_mul_ps(iq1,jq0);
 610
 611             /* Calculate table index by multiplying r with table scale and truncate to integer */
 612             rt               = _mm_mul_ps(r10,vftabscale);
 613             vfitab           = _mm_cvttps_epi32(rt);
 614             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 615             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 616
 617             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 618             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 619             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 620             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 621             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 622             _MM_TRANSPOSE4_PS(Y,F,G,H);
 623             Heps             = _mm_mul_ps(vfeps,H);
 624             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 625             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 626             velec            = _mm_mul_ps(qq10,VV);
 627             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 628             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 629
 630             /* Update potential sum for this i atom from the interaction with this j atom. */
 631             velec            = _mm_andnot_ps(dummy_mask,velec);
 632             velecsum         = _mm_add_ps(velecsum,velec);
 633
 634             fscal            = felec;
 635
 636             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 637
 638             /* Calculate temporary vectorial force */
 639             tx               = _mm_mul_ps(fscal,dx10);
 640             ty               = _mm_mul_ps(fscal,dy10);
 641             tz               = _mm_mul_ps(fscal,dz10);
 642
 643             /* Update vectorial force */
 644             fix1             = _mm_add_ps(fix1,tx);
 645             fiy1             = _mm_add_ps(fiy1,ty);
 646             fiz1             = _mm_add_ps(fiz1,tz);
 647
 648             fjx0             = _mm_add_ps(fjx0,tx);
 649             fjy0             = _mm_add_ps(fjy0,ty);
 650             fjz0             = _mm_add_ps(fjz0,tz);
 651
 652             /**************************
 653              * CALCULATE INTERACTIONS *
 654              **************************/
 655
 656             r20              = _mm_mul_ps(rsq20,rinv20);
 657             r20              = _mm_andnot_ps(dummy_mask,r20);
 658
 659             /* Compute parameters for interactions between i and j atoms */
 660             qq20             = _mm_mul_ps(iq2,jq0);
 661
 662             /* Calculate table index by multiplying r with table scale and truncate to integer */
 663             rt               = _mm_mul_ps(r20,vftabscale);
 664             vfitab           = _mm_cvttps_epi32(rt);
 665             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 666             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 667
 668             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 669             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 670             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 671             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 672             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 673             _MM_TRANSPOSE4_PS(Y,F,G,H);
 674             Heps             = _mm_mul_ps(vfeps,H);
 675             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 676             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 677             velec            = _mm_mul_ps(qq20,VV);
 678             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 679             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
 680
 681             /* Update potential sum for this i atom from the interaction with this j atom. */
 682             velec            = _mm_andnot_ps(dummy_mask,velec);
 683             velecsum         = _mm_add_ps(velecsum,velec);
 684
 685             fscal            = felec;
 686
 687             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 688
 689             /* Calculate temporary vectorial force */
 690             tx               = _mm_mul_ps(fscal,dx20);
 691             ty               = _mm_mul_ps(fscal,dy20);
 692             tz               = _mm_mul_ps(fscal,dz20);
 693
 694             /* Update vectorial force */
 695             fix2             = _mm_add_ps(fix2,tx);
 696             fiy2             = _mm_add_ps(fiy2,ty);
 697             fiz2             = _mm_add_ps(fiz2,tz);
 698
 699             fjx0             = _mm_add_ps(fjx0,tx);
 700             fjy0             = _mm_add_ps(fjy0,ty);
 701             fjz0             = _mm_add_ps(fjz0,tz);
 702
 703             /**************************
 704              * CALCULATE INTERACTIONS *
 705              **************************/
 706
 707             r30              = _mm_mul_ps(rsq30,rinv30);
 708             r30              = _mm_andnot_ps(dummy_mask,r30);
 709
 710             /* Compute parameters for interactions between i and j atoms */
 711             qq30             = _mm_mul_ps(iq3,jq0);
 712
 713             /* Calculate table index by multiplying r with table scale and truncate to integer */
 714             rt               = _mm_mul_ps(r30,vftabscale);
 715             vfitab           = _mm_cvttps_epi32(rt);
 716             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 717             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 718
 719             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 720             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 721             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 722             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 723             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 724             _MM_TRANSPOSE4_PS(Y,F,G,H);
 725             Heps             = _mm_mul_ps(vfeps,H);
 726             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 727             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 728             velec            = _mm_mul_ps(qq30,VV);
 729             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 730             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
 731
 732             /* Update potential sum for this i atom from the interaction with this j atom. */
 733             velec            = _mm_andnot_ps(dummy_mask,velec);
 734             velecsum         = _mm_add_ps(velecsum,velec);
 735
 736             fscal            = felec;
 737
 738             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 739
 740             /* Calculate temporary vectorial force */
 741             tx               = _mm_mul_ps(fscal,dx30);
 742             ty               = _mm_mul_ps(fscal,dy30);
 743             tz               = _mm_mul_ps(fscal,dz30);
 744
 745             /* Update vectorial force */
 746             fix3             = _mm_add_ps(fix3,tx);
 747             fiy3             = _mm_add_ps(fiy3,ty);
 748             fiz3             = _mm_add_ps(fiz3,tz);
 749
 750             fjx0             = _mm_add_ps(fjx0,tx);
 751             fjy0             = _mm_add_ps(fjy0,ty);
 752             fjz0             = _mm_add_ps(fjz0,tz);
 753
 754             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 755             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 756             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 757             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 758
 759             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 760
 761             /* Inner loop uses 189 flops */
 762         }
 763
 764         /* End of innermost loop */
 765
 766         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 767                                               f+i_coord_offset,fshift+i_shift_offset);
 768
 769         ggid                        = gid[iidx];
 770         /* Update potential energies */
 771         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 772         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 773
 774         /* Increment number of inner iterations */
 775         inneriter                  += j_index_end - j_index_start;
 776
 777         /* Outer loop uses 26 flops */
 778     }
 779
 780     /* Increment number of outer iterations */
 781     outeriter        += nri;
 782
 783     /* Update outer/inner flops */
 784
 785     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*189);
 786 }
 787 /*
 788  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse2_single
 789  * Electrostatics interaction: CubicSplineTable
 790  * VdW interaction:            CubicSplineTable
 791  * Geometry:                   Water4-Particle
 792  * Calculate force/pot:        Force
 793  */
 794 void
 795 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse2_single
 796                     (t_nblist                    * gmx_restrict       nlist,
 797                      rvec                        * gmx_restrict          xx,
 798                      rvec                        * gmx_restrict          ff,
 799                      t_forcerec                  * gmx_restrict          fr,
 800                      t_mdatoms                   * gmx_restrict     mdatoms,
 801                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 802                      t_nrnb                      * gmx_restrict        nrnb)
 803 {
 804     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 805      * just 0 for non-waters.
 806      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 807      * jnr indices corresponding to data put in the four positions in the SIMD register.
 808      */
 809     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 810     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 811     int              jnrA,jnrB,jnrC,jnrD;
 812     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 813     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 814     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 815     real             rcutoff_scalar;
 816     real             *shiftvec,*fshift,*x,*f;
 817     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 818     real             scratch[4*DIM];
 819     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 820     int              vdwioffset0;
 821     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 822     int              vdwioffset1;
 823     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 824     int              vdwioffset2;
 825     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 826     int              vdwioffset3;
 827     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 828     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 829     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 830     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 831     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 832     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 833     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 834     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 835     real             *charge;
 836     int              nvdwtype;
 837     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 838     int              *vdwtype;
 839     real             *vdwparam;
 840     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 841     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 842     __m128i          vfitab;
 843     __m128i          ifour       = _mm_set1_epi32(4);
 844     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 845     real             *vftab;
 846     __m128           dummy_mask,cutoff_mask;
 847     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 848     __m128           one     = _mm_set1_ps(1.0);
 849     __m128           two     = _mm_set1_ps(2.0);
 850     x                = xx[0];
 851     f                = ff[0];
 852
 853     nri              = nlist->nri;
 854     iinr             = nlist->iinr;
 855     jindex           = nlist->jindex;
 856     jjnr             = nlist->jjnr;
 857     shiftidx         = nlist->shift;
 858     gid              = nlist->gid;
 859     shiftvec         = fr->shift_vec[0];
 860     fshift           = fr->fshift[0];
 861     facel            = _mm_set1_ps(fr->epsfac);
 862     charge           = mdatoms->chargeA;
 863     nvdwtype         = fr->ntype;
 864     vdwparam         = fr->nbfp;
 865     vdwtype          = mdatoms->typeA;
 866
 867     vftab            = kernel_data->table_elec_vdw->data;
 868     vftabscale       = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
 869
 870     /* Setup water-specific parameters */
 871     inr              = nlist->iinr[0];
 872     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 873     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 874     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 875     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 876
 877     /* Avoid stupid compiler warnings */
 878     jnrA = jnrB = jnrC = jnrD = 0;
 879     j_coord_offsetA = 0;
 880     j_coord_offsetB = 0;
 881     j_coord_offsetC = 0;
 882     j_coord_offsetD = 0;
 883
 884     outeriter        = 0;
 885     inneriter        = 0;
 886
 887     for(iidx=0;iidx<4*DIM;iidx++)
 888     {
 889         scratch[iidx] = 0.0;
 890     }
 891
 892     /* Start outer loop over neighborlists */
 893     for(iidx=0; iidx<nri; iidx++)
 894     {
 895         /* Load shift vector for this list */
 896         i_shift_offset   = DIM*shiftidx[iidx];
 897
 898         /* Load limits for loop over neighbors */
 899         j_index_start    = jindex[iidx];
 900         j_index_end      = jindex[iidx+1];
 901
 902         /* Get outer coordinate index */
 903         inr              = iinr[iidx];
 904         i_coord_offset   = DIM*inr;
 905
 906         /* Load i particle coords and add shift vector */
 907         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 908                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 909
 910         fix0             = _mm_setzero_ps();
 911         fiy0             = _mm_setzero_ps();
 912         fiz0             = _mm_setzero_ps();
 913         fix1             = _mm_setzero_ps();
 914         fiy1             = _mm_setzero_ps();
 915         fiz1             = _mm_setzero_ps();
 916         fix2             = _mm_setzero_ps();
 917         fiy2             = _mm_setzero_ps();
 918         fiz2             = _mm_setzero_ps();
 919         fix3             = _mm_setzero_ps();
 920         fiy3             = _mm_setzero_ps();
 921         fiz3             = _mm_setzero_ps();
 922
 923         /* Start inner kernel loop */
 924         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 925         {
 926
 927             /* Get j neighbor index, and coordinate index */
 928             jnrA             = jjnr[jidx];
 929             jnrB             = jjnr[jidx+1];
 930             jnrC             = jjnr[jidx+2];
 931             jnrD             = jjnr[jidx+3];
 932             j_coord_offsetA  = DIM*jnrA;
 933             j_coord_offsetB  = DIM*jnrB;
 934             j_coord_offsetC  = DIM*jnrC;
 935             j_coord_offsetD  = DIM*jnrD;
 936
 937             /* load j atom coordinates */
 938             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 939                                               x+j_coord_offsetC,x+j_coord_offsetD,
 940                                               &jx0,&jy0,&jz0);
 941
 942             /* Calculate displacement vector */
 943             dx00             = _mm_sub_ps(ix0,jx0);
 944             dy00             = _mm_sub_ps(iy0,jy0);
 945             dz00             = _mm_sub_ps(iz0,jz0);
 946             dx10             = _mm_sub_ps(ix1,jx0);
 947             dy10             = _mm_sub_ps(iy1,jy0);
 948             dz10             = _mm_sub_ps(iz1,jz0);
 949             dx20             = _mm_sub_ps(ix2,jx0);
 950             dy20             = _mm_sub_ps(iy2,jy0);
 951             dz20             = _mm_sub_ps(iz2,jz0);
 952             dx30             = _mm_sub_ps(ix3,jx0);
 953             dy30             = _mm_sub_ps(iy3,jy0);
 954             dz30             = _mm_sub_ps(iz3,jz0);
 955
 956             /* Calculate squared distance and things based on it */
 957             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 958             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 959             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 960             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 961
 962             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 963             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 964             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 965             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 966
 967             /* Load parameters for j particles */
 968             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 969                                                               charge+jnrC+0,charge+jnrD+0);
 970             vdwjidx0A        = 2*vdwtype[jnrA+0];
 971             vdwjidx0B        = 2*vdwtype[jnrB+0];
 972             vdwjidx0C        = 2*vdwtype[jnrC+0];
 973             vdwjidx0D        = 2*vdwtype[jnrD+0];
 974
 975             fjx0             = _mm_setzero_ps();
 976             fjy0             = _mm_setzero_ps();
 977             fjz0             = _mm_setzero_ps();
 978
 979             /**************************
 980              * CALCULATE INTERACTIONS *
 981              **************************/
 982
 983             r00              = _mm_mul_ps(rsq00,rinv00);
 984
 985             /* Compute parameters for interactions between i and j atoms */
 986             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 987                                          vdwparam+vdwioffset0+vdwjidx0B,
 988                                          vdwparam+vdwioffset0+vdwjidx0C,
 989                                          vdwparam+vdwioffset0+vdwjidx0D,
 990                                          &c6_00,&c12_00);
 991
 992             /* Calculate table index by multiplying r with table scale and truncate to integer */
 993             rt               = _mm_mul_ps(r00,vftabscale);
 994             vfitab           = _mm_cvttps_epi32(rt);
 995             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 996             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 997
 998             /* CUBIC SPLINE TABLE DISPERSION */
 999             vfitab           = _mm_add_epi32(vfitab,ifour);
1000             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1001             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1002             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1003             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1004             _MM_TRANSPOSE4_PS(Y,F,G,H);
1005             Heps             = _mm_mul_ps(vfeps,H);
1006             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1007             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1008             fvdw6            = _mm_mul_ps(c6_00,FF);
1009
1010             /* CUBIC SPLINE TABLE REPULSION */
1011             vfitab           = _mm_add_epi32(vfitab,ifour);
1012             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1013             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1014             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1015             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1016             _MM_TRANSPOSE4_PS(Y,F,G,H);
1017             Heps             = _mm_mul_ps(vfeps,H);
1018             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1019             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1020             fvdw12           = _mm_mul_ps(c12_00,FF);
1021             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1022
1023             fscal            = fvdw;
1024
1025             /* Calculate temporary vectorial force */
1026             tx               = _mm_mul_ps(fscal,dx00);
1027             ty               = _mm_mul_ps(fscal,dy00);
1028             tz               = _mm_mul_ps(fscal,dz00);
1029
1030             /* Update vectorial force */
1031             fix0             = _mm_add_ps(fix0,tx);
1032             fiy0             = _mm_add_ps(fiy0,ty);
1033             fiz0             = _mm_add_ps(fiz0,tz);
1034
1035             fjx0             = _mm_add_ps(fjx0,tx);
1036             fjy0             = _mm_add_ps(fjy0,ty);
1037             fjz0             = _mm_add_ps(fjz0,tz);
1038
1039             /**************************
1040              * CALCULATE INTERACTIONS *
1041              **************************/
1042
1043             r10              = _mm_mul_ps(rsq10,rinv10);
1044
1045             /* Compute parameters for interactions between i and j atoms */
1046             qq10             = _mm_mul_ps(iq1,jq0);
1047
1048             /* Calculate table index by multiplying r with table scale and truncate to integer */
1049             rt               = _mm_mul_ps(r10,vftabscale);
1050             vfitab           = _mm_cvttps_epi32(rt);
1051             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1052             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1053
1054             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1055             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1056             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1057             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1058             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1059             _MM_TRANSPOSE4_PS(Y,F,G,H);
1060             Heps             = _mm_mul_ps(vfeps,H);
1061             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1062             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1063             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1064
1065             fscal            = felec;
1066
1067             /* Calculate temporary vectorial force */
1068             tx               = _mm_mul_ps(fscal,dx10);
1069             ty               = _mm_mul_ps(fscal,dy10);
1070             tz               = _mm_mul_ps(fscal,dz10);
1071
1072             /* Update vectorial force */
1073             fix1             = _mm_add_ps(fix1,tx);
1074             fiy1             = _mm_add_ps(fiy1,ty);
1075             fiz1             = _mm_add_ps(fiz1,tz);
1076
1077             fjx0             = _mm_add_ps(fjx0,tx);
1078             fjy0             = _mm_add_ps(fjy0,ty);
1079             fjz0             = _mm_add_ps(fjz0,tz);
1080
1081             /**************************
1082              * CALCULATE INTERACTIONS *
1083              **************************/
1084
1085             r20              = _mm_mul_ps(rsq20,rinv20);
1086
1087             /* Compute parameters for interactions between i and j atoms */
1088             qq20             = _mm_mul_ps(iq2,jq0);
1089
1090             /* Calculate table index by multiplying r with table scale and truncate to integer */
1091             rt               = _mm_mul_ps(r20,vftabscale);
1092             vfitab           = _mm_cvttps_epi32(rt);
1093             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1094             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1095
1096             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1097             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1098             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1099             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1100             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1101             _MM_TRANSPOSE4_PS(Y,F,G,H);
1102             Heps             = _mm_mul_ps(vfeps,H);
1103             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1104             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1105             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1106
1107             fscal            = felec;
1108
1109             /* Calculate temporary vectorial force */
1110             tx               = _mm_mul_ps(fscal,dx20);
1111             ty               = _mm_mul_ps(fscal,dy20);
1112             tz               = _mm_mul_ps(fscal,dz20);
1113
1114             /* Update vectorial force */
1115             fix2             = _mm_add_ps(fix2,tx);
1116             fiy2             = _mm_add_ps(fiy2,ty);
1117             fiz2             = _mm_add_ps(fiz2,tz);
1118
1119             fjx0             = _mm_add_ps(fjx0,tx);
1120             fjy0             = _mm_add_ps(fjy0,ty);
1121             fjz0             = _mm_add_ps(fjz0,tz);
1122
1123             /**************************
1124              * CALCULATE INTERACTIONS *
1125              **************************/
1126
1127             r30              = _mm_mul_ps(rsq30,rinv30);
1128
1129             /* Compute parameters for interactions between i and j atoms */
1130             qq30             = _mm_mul_ps(iq3,jq0);
1131
1132             /* Calculate table index by multiplying r with table scale and truncate to integer */
1133             rt               = _mm_mul_ps(r30,vftabscale);
1134             vfitab           = _mm_cvttps_epi32(rt);
1135             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1136             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1137
1138             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1139             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1140             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1141             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1142             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1143             _MM_TRANSPOSE4_PS(Y,F,G,H);
1144             Heps             = _mm_mul_ps(vfeps,H);
1145             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1146             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1147             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1148
1149             fscal            = felec;
1150
1151             /* Calculate temporary vectorial force */
1152             tx               = _mm_mul_ps(fscal,dx30);
1153             ty               = _mm_mul_ps(fscal,dy30);
1154             tz               = _mm_mul_ps(fscal,dz30);
1155
1156             /* Update vectorial force */
1157             fix3             = _mm_add_ps(fix3,tx);
1158             fiy3             = _mm_add_ps(fiy3,ty);
1159             fiz3             = _mm_add_ps(fiz3,tz);
1160
1161             fjx0             = _mm_add_ps(fjx0,tx);
1162             fjy0             = _mm_add_ps(fjy0,ty);
1163             fjz0             = _mm_add_ps(fjz0,tz);
1164
1165             fjptrA             = f+j_coord_offsetA;
1166             fjptrB             = f+j_coord_offsetB;
1167             fjptrC             = f+j_coord_offsetC;
1168             fjptrD             = f+j_coord_offsetD;
1169
1170             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1171
1172             /* Inner loop uses 165 flops */
1173         }
1174
1175         if(jidx<j_index_end)
1176         {
1177
1178             /* Get j neighbor index, and coordinate index */
1179             jnrlistA         = jjnr[jidx];
1180             jnrlistB         = jjnr[jidx+1];
1181             jnrlistC         = jjnr[jidx+2];
1182             jnrlistD         = jjnr[jidx+3];
1183             /* Sign of each element will be negative for non-real atoms.
1184              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1185              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1186              */
1187             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1188             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1189             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1190             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1191             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1192             j_coord_offsetA  = DIM*jnrA;
1193             j_coord_offsetB  = DIM*jnrB;
1194             j_coord_offsetC  = DIM*jnrC;
1195             j_coord_offsetD  = DIM*jnrD;
1196
1197             /* load j atom coordinates */
1198             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1199                                               x+j_coord_offsetC,x+j_coord_offsetD,
1200                                               &jx0,&jy0,&jz0);
1201
1202             /* Calculate displacement vector */
1203             dx00             = _mm_sub_ps(ix0,jx0);
1204             dy00             = _mm_sub_ps(iy0,jy0);
1205             dz00             = _mm_sub_ps(iz0,jz0);
1206             dx10             = _mm_sub_ps(ix1,jx0);
1207             dy10             = _mm_sub_ps(iy1,jy0);
1208             dz10             = _mm_sub_ps(iz1,jz0);
1209             dx20             = _mm_sub_ps(ix2,jx0);
1210             dy20             = _mm_sub_ps(iy2,jy0);
1211             dz20             = _mm_sub_ps(iz2,jz0);
1212             dx30             = _mm_sub_ps(ix3,jx0);
1213             dy30             = _mm_sub_ps(iy3,jy0);
1214             dz30             = _mm_sub_ps(iz3,jz0);
1215
1216             /* Calculate squared distance and things based on it */
1217             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1218             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1219             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1220             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1221
1222             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1223             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1224             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1225             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1226
1227             /* Load parameters for j particles */
1228             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1229                                                               charge+jnrC+0,charge+jnrD+0);
1230             vdwjidx0A        = 2*vdwtype[jnrA+0];
1231             vdwjidx0B        = 2*vdwtype[jnrB+0];
1232             vdwjidx0C        = 2*vdwtype[jnrC+0];
1233             vdwjidx0D        = 2*vdwtype[jnrD+0];
1234
1235             fjx0             = _mm_setzero_ps();
1236             fjy0             = _mm_setzero_ps();
1237             fjz0             = _mm_setzero_ps();
1238
1239             /**************************
1240              * CALCULATE INTERACTIONS *
1241              **************************/
1242
1243             r00              = _mm_mul_ps(rsq00,rinv00);
1244             r00              = _mm_andnot_ps(dummy_mask,r00);
1245
1246             /* Compute parameters for interactions between i and j atoms */
1247             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1248                                          vdwparam+vdwioffset0+vdwjidx0B,
1249                                          vdwparam+vdwioffset0+vdwjidx0C,
1250                                          vdwparam+vdwioffset0+vdwjidx0D,
1251                                          &c6_00,&c12_00);
1252
1253             /* Calculate table index by multiplying r with table scale and truncate to integer */
1254             rt               = _mm_mul_ps(r00,vftabscale);
1255             vfitab           = _mm_cvttps_epi32(rt);
1256             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1257             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1258
1259             /* CUBIC SPLINE TABLE DISPERSION */
1260             vfitab           = _mm_add_epi32(vfitab,ifour);
1261             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1262             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1263             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1264             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1265             _MM_TRANSPOSE4_PS(Y,F,G,H);
1266             Heps             = _mm_mul_ps(vfeps,H);
1267             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1268             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1269             fvdw6            = _mm_mul_ps(c6_00,FF);
1270
1271             /* CUBIC SPLINE TABLE REPULSION */
1272             vfitab           = _mm_add_epi32(vfitab,ifour);
1273             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1274             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1275             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1276             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1277             _MM_TRANSPOSE4_PS(Y,F,G,H);
1278             Heps             = _mm_mul_ps(vfeps,H);
1279             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1280             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1281             fvdw12           = _mm_mul_ps(c12_00,FF);
1282             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1283
1284             fscal            = fvdw;
1285
1286             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1287
1288             /* Calculate temporary vectorial force */
1289             tx               = _mm_mul_ps(fscal,dx00);
1290             ty               = _mm_mul_ps(fscal,dy00);
1291             tz               = _mm_mul_ps(fscal,dz00);
1292
1293             /* Update vectorial force */
1294             fix0             = _mm_add_ps(fix0,tx);
1295             fiy0             = _mm_add_ps(fiy0,ty);
1296             fiz0             = _mm_add_ps(fiz0,tz);
1297
1298             fjx0             = _mm_add_ps(fjx0,tx);
1299             fjy0             = _mm_add_ps(fjy0,ty);
1300             fjz0             = _mm_add_ps(fjz0,tz);
1301
1302             /**************************
1303              * CALCULATE INTERACTIONS *
1304              **************************/
1305
1306             r10              = _mm_mul_ps(rsq10,rinv10);
1307             r10              = _mm_andnot_ps(dummy_mask,r10);
1308
1309             /* Compute parameters for interactions between i and j atoms */
1310             qq10             = _mm_mul_ps(iq1,jq0);
1311
1312             /* Calculate table index by multiplying r with table scale and truncate to integer */
1313             rt               = _mm_mul_ps(r10,vftabscale);
1314             vfitab           = _mm_cvttps_epi32(rt);
1315             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1316             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1317
1318             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1319             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1320             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1321             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1322             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1323             _MM_TRANSPOSE4_PS(Y,F,G,H);
1324             Heps             = _mm_mul_ps(vfeps,H);
1325             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1326             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1327             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1328
1329             fscal            = felec;
1330
1331             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1332
1333             /* Calculate temporary vectorial force */
1334             tx               = _mm_mul_ps(fscal,dx10);
1335             ty               = _mm_mul_ps(fscal,dy10);
1336             tz               = _mm_mul_ps(fscal,dz10);
1337
1338             /* Update vectorial force */
1339             fix1             = _mm_add_ps(fix1,tx);
1340             fiy1             = _mm_add_ps(fiy1,ty);
1341             fiz1             = _mm_add_ps(fiz1,tz);
1342
1343             fjx0             = _mm_add_ps(fjx0,tx);
1344             fjy0             = _mm_add_ps(fjy0,ty);
1345             fjz0             = _mm_add_ps(fjz0,tz);
1346
1347             /**************************
1348              * CALCULATE INTERACTIONS *
1349              **************************/
1350
1351             r20              = _mm_mul_ps(rsq20,rinv20);
1352             r20              = _mm_andnot_ps(dummy_mask,r20);
1353
1354             /* Compute parameters for interactions between i and j atoms */
1355             qq20             = _mm_mul_ps(iq2,jq0);
1356
1357             /* Calculate table index by multiplying r with table scale and truncate to integer */
1358             rt               = _mm_mul_ps(r20,vftabscale);
1359             vfitab           = _mm_cvttps_epi32(rt);
1360             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1361             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1362
1363             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1364             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1365             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1366             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1367             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1368             _MM_TRANSPOSE4_PS(Y,F,G,H);
1369             Heps             = _mm_mul_ps(vfeps,H);
1370             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1371             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1372             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1373
1374             fscal            = felec;
1375
1376             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1377
1378             /* Calculate temporary vectorial force */
1379             tx               = _mm_mul_ps(fscal,dx20);
1380             ty               = _mm_mul_ps(fscal,dy20);
1381             tz               = _mm_mul_ps(fscal,dz20);
1382
1383             /* Update vectorial force */
1384             fix2             = _mm_add_ps(fix2,tx);
1385             fiy2             = _mm_add_ps(fiy2,ty);
1386             fiz2             = _mm_add_ps(fiz2,tz);
1387
1388             fjx0             = _mm_add_ps(fjx0,tx);
1389             fjy0             = _mm_add_ps(fjy0,ty);
1390             fjz0             = _mm_add_ps(fjz0,tz);
1391
1392             /**************************
1393              * CALCULATE INTERACTIONS *
1394              **************************/
1395
1396             r30              = _mm_mul_ps(rsq30,rinv30);
1397             r30              = _mm_andnot_ps(dummy_mask,r30);
1398
1399             /* Compute parameters for interactions between i and j atoms */
1400             qq30             = _mm_mul_ps(iq3,jq0);
1401
1402             /* Calculate table index by multiplying r with table scale and truncate to integer */
1403             rt               = _mm_mul_ps(r30,vftabscale);
1404             vfitab           = _mm_cvttps_epi32(rt);
1405             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1406             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1407
1408             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1409             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1410             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1411             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1412             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1413             _MM_TRANSPOSE4_PS(Y,F,G,H);
1414             Heps             = _mm_mul_ps(vfeps,H);
1415             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1416             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1417             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1418
1419             fscal            = felec;
1420
1421             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1422
1423             /* Calculate temporary vectorial force */
1424             tx               = _mm_mul_ps(fscal,dx30);
1425             ty               = _mm_mul_ps(fscal,dy30);
1426             tz               = _mm_mul_ps(fscal,dz30);
1427
1428             /* Update vectorial force */
1429             fix3             = _mm_add_ps(fix3,tx);
1430             fiy3             = _mm_add_ps(fiy3,ty);
1431             fiz3             = _mm_add_ps(fiz3,tz);
1432
1433             fjx0             = _mm_add_ps(fjx0,tx);
1434             fjy0             = _mm_add_ps(fjy0,ty);
1435             fjz0             = _mm_add_ps(fjz0,tz);
1436
1437             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1438             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1439             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1440             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1441
1442             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1443
1444             /* Inner loop uses 169 flops */
1445         }
1446
1447         /* End of innermost loop */
1448
1449         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1450                                               f+i_coord_offset,fshift+i_shift_offset);
1451
1452         /* Increment number of inner iterations */
1453         inneriter                  += j_index_end - j_index_start;
1454
1455         /* Outer loop uses 24 flops */
1456     }
1457
1458     /* Increment number of outer iterations */
1459     outeriter        += nri;
1460
1461     /* Update outer/inner flops */
1462
1463     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*169);
1464 }