src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEw_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,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_single.h"
  50 #include "kernelutil_x86_sse2_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_sse2_single
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_sse2_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwioffset3;
  92     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  93     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  94     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  95     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  97     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  99     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 100     real             *charge;
 101     int              nvdwtype;
 102     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 103     int              *vdwtype;
 104     real             *vdwparam;
 105     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 106     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 107     __m128i          vfitab;
 108     __m128i          ifour       = _mm_set1_epi32(4);
 109     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 110     real             *vftab;
 111     __m128i          ewitab;
 112     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 113     real             *ewtab;
 114     __m128           dummy_mask,cutoff_mask;
 115     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 116     __m128           one     = _mm_set1_ps(1.0);
 117     __m128           two     = _mm_set1_ps(2.0);
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = _mm_set1_ps(fr->epsfac);
 130     charge           = mdatoms->chargeA;
 131     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134
 135     vftab            = kernel_data->table_vdw->data;
 136     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 137
 138     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 139     ewtab            = fr->ic->tabq_coul_FDV0;
 140     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 141     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 142
 143     /* Setup water-specific parameters */
 144     inr              = nlist->iinr[0];
 145     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 146     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 147     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 148     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150     /* Avoid stupid compiler warnings */
 151     jnrA = jnrB = jnrC = jnrD = 0;
 152     j_coord_offsetA = 0;
 153     j_coord_offsetB = 0;
 154     j_coord_offsetC = 0;
 155     j_coord_offsetD = 0;
 156
 157     outeriter        = 0;
 158     inneriter        = 0;
 159
 160     for(iidx=0;iidx<4*DIM;iidx++)
 161     {
 162         scratch[iidx] = 0.0;
 163     }
 164
 165     /* Start outer loop over neighborlists */
 166     for(iidx=0; iidx<nri; iidx++)
 167     {
 168         /* Load shift vector for this list */
 169         i_shift_offset   = DIM*shiftidx[iidx];
 170
 171         /* Load limits for loop over neighbors */
 172         j_index_start    = jindex[iidx];
 173         j_index_end      = jindex[iidx+1];
 174
 175         /* Get outer coordinate index */
 176         inr              = iinr[iidx];
 177         i_coord_offset   = DIM*inr;
 178
 179         /* Load i particle coords and add shift vector */
 180         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 181                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 182
 183         fix0             = _mm_setzero_ps();
 184         fiy0             = _mm_setzero_ps();
 185         fiz0             = _mm_setzero_ps();
 186         fix1             = _mm_setzero_ps();
 187         fiy1             = _mm_setzero_ps();
 188         fiz1             = _mm_setzero_ps();
 189         fix2             = _mm_setzero_ps();
 190         fiy2             = _mm_setzero_ps();
 191         fiz2             = _mm_setzero_ps();
 192         fix3             = _mm_setzero_ps();
 193         fiy3             = _mm_setzero_ps();
 194         fiz3             = _mm_setzero_ps();
 195
 196         /* Reset potential sums */
 197         velecsum         = _mm_setzero_ps();
 198         vvdwsum          = _mm_setzero_ps();
 199
 200         /* Start inner kernel loop */
 201         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 202         {
 203
 204             /* Get j neighbor index, and coordinate index */
 205             jnrA             = jjnr[jidx];
 206             jnrB             = jjnr[jidx+1];
 207             jnrC             = jjnr[jidx+2];
 208             jnrD             = jjnr[jidx+3];
 209             j_coord_offsetA  = DIM*jnrA;
 210             j_coord_offsetB  = DIM*jnrB;
 211             j_coord_offsetC  = DIM*jnrC;
 212             j_coord_offsetD  = DIM*jnrD;
 213
 214             /* load j atom coordinates */
 215             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 216                                               x+j_coord_offsetC,x+j_coord_offsetD,
 217                                               &jx0,&jy0,&jz0);
 218
 219             /* Calculate displacement vector */
 220             dx00             = _mm_sub_ps(ix0,jx0);
 221             dy00             = _mm_sub_ps(iy0,jy0);
 222             dz00             = _mm_sub_ps(iz0,jz0);
 223             dx10             = _mm_sub_ps(ix1,jx0);
 224             dy10             = _mm_sub_ps(iy1,jy0);
 225             dz10             = _mm_sub_ps(iz1,jz0);
 226             dx20             = _mm_sub_ps(ix2,jx0);
 227             dy20             = _mm_sub_ps(iy2,jy0);
 228             dz20             = _mm_sub_ps(iz2,jz0);
 229             dx30             = _mm_sub_ps(ix3,jx0);
 230             dy30             = _mm_sub_ps(iy3,jy0);
 231             dz30             = _mm_sub_ps(iz3,jz0);
 232
 233             /* Calculate squared distance and things based on it */
 234             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 235             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 236             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 237             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 238
 239             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 240             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 241             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 242             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 243
 244             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 245             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 246             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 247
 248             /* Load parameters for j particles */
 249             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 250                                                               charge+jnrC+0,charge+jnrD+0);
 251             vdwjidx0A        = 2*vdwtype[jnrA+0];
 252             vdwjidx0B        = 2*vdwtype[jnrB+0];
 253             vdwjidx0C        = 2*vdwtype[jnrC+0];
 254             vdwjidx0D        = 2*vdwtype[jnrD+0];
 255
 256             fjx0             = _mm_setzero_ps();
 257             fjy0             = _mm_setzero_ps();
 258             fjz0             = _mm_setzero_ps();
 259
 260             /**************************
 261              * CALCULATE INTERACTIONS *
 262              **************************/
 263
 264             r00              = _mm_mul_ps(rsq00,rinv00);
 265
 266             /* Compute parameters for interactions between i and j atoms */
 267             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 268                                          vdwparam+vdwioffset0+vdwjidx0B,
 269                                          vdwparam+vdwioffset0+vdwjidx0C,
 270                                          vdwparam+vdwioffset0+vdwjidx0D,
 271                                          &c6_00,&c12_00);
 272
 273             /* Calculate table index by multiplying r with table scale and truncate to integer */
 274             rt               = _mm_mul_ps(r00,vftabscale);
 275             vfitab           = _mm_cvttps_epi32(rt);
 276             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 277             vfitab           = _mm_slli_epi32(vfitab,3);
 278
 279             /* CUBIC SPLINE TABLE DISPERSION */
 280             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 281             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 282             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 283             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 284             _MM_TRANSPOSE4_PS(Y,F,G,H);
 285             Heps             = _mm_mul_ps(vfeps,H);
 286             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 287             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 288             vvdw6            = _mm_mul_ps(c6_00,VV);
 289             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 290             fvdw6            = _mm_mul_ps(c6_00,FF);
 291
 292             /* CUBIC SPLINE TABLE REPULSION */
 293             vfitab           = _mm_add_epi32(vfitab,ifour);
 294             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 295             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 296             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 297             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 298             _MM_TRANSPOSE4_PS(Y,F,G,H);
 299             Heps             = _mm_mul_ps(vfeps,H);
 300             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 301             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 302             vvdw12           = _mm_mul_ps(c12_00,VV);
 303             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 304             fvdw12           = _mm_mul_ps(c12_00,FF);
 305             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 306             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 307
 308             /* Update potential sum for this i atom from the interaction with this j atom. */
 309             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 310
 311             fscal            = fvdw;
 312
 313             /* Calculate temporary vectorial force */
 314             tx               = _mm_mul_ps(fscal,dx00);
 315             ty               = _mm_mul_ps(fscal,dy00);
 316             tz               = _mm_mul_ps(fscal,dz00);
 317
 318             /* Update vectorial force */
 319             fix0             = _mm_add_ps(fix0,tx);
 320             fiy0             = _mm_add_ps(fiy0,ty);
 321             fiz0             = _mm_add_ps(fiz0,tz);
 322
 323             fjx0             = _mm_add_ps(fjx0,tx);
 324             fjy0             = _mm_add_ps(fjy0,ty);
 325             fjz0             = _mm_add_ps(fjz0,tz);
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             r10              = _mm_mul_ps(rsq10,rinv10);
 332
 333             /* Compute parameters for interactions between i and j atoms */
 334             qq10             = _mm_mul_ps(iq1,jq0);
 335
 336             /* EWALD ELECTROSTATICS */
 337
 338             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 339             ewrt             = _mm_mul_ps(r10,ewtabscale);
 340             ewitab           = _mm_cvttps_epi32(ewrt);
 341             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 342             ewitab           = _mm_slli_epi32(ewitab,2);
 343             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 344             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 345             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 346             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 347             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 348             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 349             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 350             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 351             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 352
 353             /* Update potential sum for this i atom from the interaction with this j atom. */
 354             velecsum         = _mm_add_ps(velecsum,velec);
 355
 356             fscal            = felec;
 357
 358             /* Calculate temporary vectorial force */
 359             tx               = _mm_mul_ps(fscal,dx10);
 360             ty               = _mm_mul_ps(fscal,dy10);
 361             tz               = _mm_mul_ps(fscal,dz10);
 362
 363             /* Update vectorial force */
 364             fix1             = _mm_add_ps(fix1,tx);
 365             fiy1             = _mm_add_ps(fiy1,ty);
 366             fiz1             = _mm_add_ps(fiz1,tz);
 367
 368             fjx0             = _mm_add_ps(fjx0,tx);
 369             fjy0             = _mm_add_ps(fjy0,ty);
 370             fjz0             = _mm_add_ps(fjz0,tz);
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             r20              = _mm_mul_ps(rsq20,rinv20);
 377
 378             /* Compute parameters for interactions between i and j atoms */
 379             qq20             = _mm_mul_ps(iq2,jq0);
 380
 381             /* EWALD ELECTROSTATICS */
 382
 383             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 384             ewrt             = _mm_mul_ps(r20,ewtabscale);
 385             ewitab           = _mm_cvttps_epi32(ewrt);
 386             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 387             ewitab           = _mm_slli_epi32(ewitab,2);
 388             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 389             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 390             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 391             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 392             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 393             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 394             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 395             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 396             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 397
 398             /* Update potential sum for this i atom from the interaction with this j atom. */
 399             velecsum         = _mm_add_ps(velecsum,velec);
 400
 401             fscal            = felec;
 402
 403             /* Calculate temporary vectorial force */
 404             tx               = _mm_mul_ps(fscal,dx20);
 405             ty               = _mm_mul_ps(fscal,dy20);
 406             tz               = _mm_mul_ps(fscal,dz20);
 407
 408             /* Update vectorial force */
 409             fix2             = _mm_add_ps(fix2,tx);
 410             fiy2             = _mm_add_ps(fiy2,ty);
 411             fiz2             = _mm_add_ps(fiz2,tz);
 412
 413             fjx0             = _mm_add_ps(fjx0,tx);
 414             fjy0             = _mm_add_ps(fjy0,ty);
 415             fjz0             = _mm_add_ps(fjz0,tz);
 416
 417             /**************************
 418              * CALCULATE INTERACTIONS *
 419              **************************/
 420
 421             r30              = _mm_mul_ps(rsq30,rinv30);
 422
 423             /* Compute parameters for interactions between i and j atoms */
 424             qq30             = _mm_mul_ps(iq3,jq0);
 425
 426             /* EWALD ELECTROSTATICS */
 427
 428             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 429             ewrt             = _mm_mul_ps(r30,ewtabscale);
 430             ewitab           = _mm_cvttps_epi32(ewrt);
 431             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 432             ewitab           = _mm_slli_epi32(ewitab,2);
 433             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 434             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 435             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 436             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 437             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 438             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 439             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 440             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 441             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 442
 443             /* Update potential sum for this i atom from the interaction with this j atom. */
 444             velecsum         = _mm_add_ps(velecsum,velec);
 445
 446             fscal            = felec;
 447
 448             /* Calculate temporary vectorial force */
 449             tx               = _mm_mul_ps(fscal,dx30);
 450             ty               = _mm_mul_ps(fscal,dy30);
 451             tz               = _mm_mul_ps(fscal,dz30);
 452
 453             /* Update vectorial force */
 454             fix3             = _mm_add_ps(fix3,tx);
 455             fiy3             = _mm_add_ps(fiy3,ty);
 456             fiz3             = _mm_add_ps(fiz3,tz);
 457
 458             fjx0             = _mm_add_ps(fjx0,tx);
 459             fjy0             = _mm_add_ps(fjy0,ty);
 460             fjz0             = _mm_add_ps(fjz0,tz);
 461
 462             fjptrA             = f+j_coord_offsetA;
 463             fjptrB             = f+j_coord_offsetB;
 464             fjptrC             = f+j_coord_offsetC;
 465             fjptrD             = f+j_coord_offsetD;
 466
 467             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 468
 469             /* Inner loop uses 179 flops */
 470         }
 471
 472         if(jidx<j_index_end)
 473         {
 474
 475             /* Get j neighbor index, and coordinate index */
 476             jnrlistA         = jjnr[jidx];
 477             jnrlistB         = jjnr[jidx+1];
 478             jnrlistC         = jjnr[jidx+2];
 479             jnrlistD         = jjnr[jidx+3];
 480             /* Sign of each element will be negative for non-real atoms.
 481              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 482              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 483              */
 484             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 485             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 486             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 487             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 488             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 489             j_coord_offsetA  = DIM*jnrA;
 490             j_coord_offsetB  = DIM*jnrB;
 491             j_coord_offsetC  = DIM*jnrC;
 492             j_coord_offsetD  = DIM*jnrD;
 493
 494             /* load j atom coordinates */
 495             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 496                                               x+j_coord_offsetC,x+j_coord_offsetD,
 497                                               &jx0,&jy0,&jz0);
 498
 499             /* Calculate displacement vector */
 500             dx00             = _mm_sub_ps(ix0,jx0);
 501             dy00             = _mm_sub_ps(iy0,jy0);
 502             dz00             = _mm_sub_ps(iz0,jz0);
 503             dx10             = _mm_sub_ps(ix1,jx0);
 504             dy10             = _mm_sub_ps(iy1,jy0);
 505             dz10             = _mm_sub_ps(iz1,jz0);
 506             dx20             = _mm_sub_ps(ix2,jx0);
 507             dy20             = _mm_sub_ps(iy2,jy0);
 508             dz20             = _mm_sub_ps(iz2,jz0);
 509             dx30             = _mm_sub_ps(ix3,jx0);
 510             dy30             = _mm_sub_ps(iy3,jy0);
 511             dz30             = _mm_sub_ps(iz3,jz0);
 512
 513             /* Calculate squared distance and things based on it */
 514             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 515             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 516             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 517             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 518
 519             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 520             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 521             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 522             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 523
 524             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 525             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 526             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 527
 528             /* Load parameters for j particles */
 529             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 530                                                               charge+jnrC+0,charge+jnrD+0);
 531             vdwjidx0A        = 2*vdwtype[jnrA+0];
 532             vdwjidx0B        = 2*vdwtype[jnrB+0];
 533             vdwjidx0C        = 2*vdwtype[jnrC+0];
 534             vdwjidx0D        = 2*vdwtype[jnrD+0];
 535
 536             fjx0             = _mm_setzero_ps();
 537             fjy0             = _mm_setzero_ps();
 538             fjz0             = _mm_setzero_ps();
 539
 540             /**************************
 541              * CALCULATE INTERACTIONS *
 542              **************************/
 543
 544             r00              = _mm_mul_ps(rsq00,rinv00);
 545             r00              = _mm_andnot_ps(dummy_mask,r00);
 546
 547             /* Compute parameters for interactions between i and j atoms */
 548             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 549                                          vdwparam+vdwioffset0+vdwjidx0B,
 550                                          vdwparam+vdwioffset0+vdwjidx0C,
 551                                          vdwparam+vdwioffset0+vdwjidx0D,
 552                                          &c6_00,&c12_00);
 553
 554             /* Calculate table index by multiplying r with table scale and truncate to integer */
 555             rt               = _mm_mul_ps(r00,vftabscale);
 556             vfitab           = _mm_cvttps_epi32(rt);
 557             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 558             vfitab           = _mm_slli_epi32(vfitab,3);
 559
 560             /* CUBIC SPLINE TABLE DISPERSION */
 561             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 562             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 563             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 564             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 565             _MM_TRANSPOSE4_PS(Y,F,G,H);
 566             Heps             = _mm_mul_ps(vfeps,H);
 567             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 568             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 569             vvdw6            = _mm_mul_ps(c6_00,VV);
 570             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 571             fvdw6            = _mm_mul_ps(c6_00,FF);
 572
 573             /* CUBIC SPLINE TABLE REPULSION */
 574             vfitab           = _mm_add_epi32(vfitab,ifour);
 575             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 576             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 577             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 578             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 579             _MM_TRANSPOSE4_PS(Y,F,G,H);
 580             Heps             = _mm_mul_ps(vfeps,H);
 581             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 582             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 583             vvdw12           = _mm_mul_ps(c12_00,VV);
 584             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 585             fvdw12           = _mm_mul_ps(c12_00,FF);
 586             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 587             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 588
 589             /* Update potential sum for this i atom from the interaction with this j atom. */
 590             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 591             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 592
 593             fscal            = fvdw;
 594
 595             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 596
 597             /* Calculate temporary vectorial force */
 598             tx               = _mm_mul_ps(fscal,dx00);
 599             ty               = _mm_mul_ps(fscal,dy00);
 600             tz               = _mm_mul_ps(fscal,dz00);
 601
 602             /* Update vectorial force */
 603             fix0             = _mm_add_ps(fix0,tx);
 604             fiy0             = _mm_add_ps(fiy0,ty);
 605             fiz0             = _mm_add_ps(fiz0,tz);
 606
 607             fjx0             = _mm_add_ps(fjx0,tx);
 608             fjy0             = _mm_add_ps(fjy0,ty);
 609             fjz0             = _mm_add_ps(fjz0,tz);
 610
 611             /**************************
 612              * CALCULATE INTERACTIONS *
 613              **************************/
 614
 615             r10              = _mm_mul_ps(rsq10,rinv10);
 616             r10              = _mm_andnot_ps(dummy_mask,r10);
 617
 618             /* Compute parameters for interactions between i and j atoms */
 619             qq10             = _mm_mul_ps(iq1,jq0);
 620
 621             /* EWALD ELECTROSTATICS */
 622
 623             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 624             ewrt             = _mm_mul_ps(r10,ewtabscale);
 625             ewitab           = _mm_cvttps_epi32(ewrt);
 626             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 627             ewitab           = _mm_slli_epi32(ewitab,2);
 628             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 629             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 630             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 631             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 632             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 633             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 634             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 635             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 636             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 637
 638             /* Update potential sum for this i atom from the interaction with this j atom. */
 639             velec            = _mm_andnot_ps(dummy_mask,velec);
 640             velecsum         = _mm_add_ps(velecsum,velec);
 641
 642             fscal            = felec;
 643
 644             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 645
 646             /* Calculate temporary vectorial force */
 647             tx               = _mm_mul_ps(fscal,dx10);
 648             ty               = _mm_mul_ps(fscal,dy10);
 649             tz               = _mm_mul_ps(fscal,dz10);
 650
 651             /* Update vectorial force */
 652             fix1             = _mm_add_ps(fix1,tx);
 653             fiy1             = _mm_add_ps(fiy1,ty);
 654             fiz1             = _mm_add_ps(fiz1,tz);
 655
 656             fjx0             = _mm_add_ps(fjx0,tx);
 657             fjy0             = _mm_add_ps(fjy0,ty);
 658             fjz0             = _mm_add_ps(fjz0,tz);
 659
 660             /**************************
 661              * CALCULATE INTERACTIONS *
 662              **************************/
 663
 664             r20              = _mm_mul_ps(rsq20,rinv20);
 665             r20              = _mm_andnot_ps(dummy_mask,r20);
 666
 667             /* Compute parameters for interactions between i and j atoms */
 668             qq20             = _mm_mul_ps(iq2,jq0);
 669
 670             /* EWALD ELECTROSTATICS */
 671
 672             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 673             ewrt             = _mm_mul_ps(r20,ewtabscale);
 674             ewitab           = _mm_cvttps_epi32(ewrt);
 675             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 676             ewitab           = _mm_slli_epi32(ewitab,2);
 677             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 678             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 679             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 680             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 681             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 682             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 683             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 684             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 685             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 686
 687             /* Update potential sum for this i atom from the interaction with this j atom. */
 688             velec            = _mm_andnot_ps(dummy_mask,velec);
 689             velecsum         = _mm_add_ps(velecsum,velec);
 690
 691             fscal            = felec;
 692
 693             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 694
 695             /* Calculate temporary vectorial force */
 696             tx               = _mm_mul_ps(fscal,dx20);
 697             ty               = _mm_mul_ps(fscal,dy20);
 698             tz               = _mm_mul_ps(fscal,dz20);
 699
 700             /* Update vectorial force */
 701             fix2             = _mm_add_ps(fix2,tx);
 702             fiy2             = _mm_add_ps(fiy2,ty);
 703             fiz2             = _mm_add_ps(fiz2,tz);
 704
 705             fjx0             = _mm_add_ps(fjx0,tx);
 706             fjy0             = _mm_add_ps(fjy0,ty);
 707             fjz0             = _mm_add_ps(fjz0,tz);
 708
 709             /**************************
 710              * CALCULATE INTERACTIONS *
 711              **************************/
 712
 713             r30              = _mm_mul_ps(rsq30,rinv30);
 714             r30              = _mm_andnot_ps(dummy_mask,r30);
 715
 716             /* Compute parameters for interactions between i and j atoms */
 717             qq30             = _mm_mul_ps(iq3,jq0);
 718
 719             /* EWALD ELECTROSTATICS */
 720
 721             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 722             ewrt             = _mm_mul_ps(r30,ewtabscale);
 723             ewitab           = _mm_cvttps_epi32(ewrt);
 724             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 725             ewitab           = _mm_slli_epi32(ewitab,2);
 726             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 727             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 728             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 729             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 730             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 731             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 732             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 733             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 734             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 735
 736             /* Update potential sum for this i atom from the interaction with this j atom. */
 737             velec            = _mm_andnot_ps(dummy_mask,velec);
 738             velecsum         = _mm_add_ps(velecsum,velec);
 739
 740             fscal            = felec;
 741
 742             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 743
 744             /* Calculate temporary vectorial force */
 745             tx               = _mm_mul_ps(fscal,dx30);
 746             ty               = _mm_mul_ps(fscal,dy30);
 747             tz               = _mm_mul_ps(fscal,dz30);
 748
 749             /* Update vectorial force */
 750             fix3             = _mm_add_ps(fix3,tx);
 751             fiy3             = _mm_add_ps(fiy3,ty);
 752             fiz3             = _mm_add_ps(fiz3,tz);
 753
 754             fjx0             = _mm_add_ps(fjx0,tx);
 755             fjy0             = _mm_add_ps(fjy0,ty);
 756             fjz0             = _mm_add_ps(fjz0,tz);
 757
 758             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 759             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 760             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 761             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 762
 763             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 764
 765             /* Inner loop uses 183 flops */
 766         }
 767
 768         /* End of innermost loop */
 769
 770         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 771                                               f+i_coord_offset,fshift+i_shift_offset);
 772
 773         ggid                        = gid[iidx];
 774         /* Update potential energies */
 775         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 776         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 777
 778         /* Increment number of inner iterations */
 779         inneriter                  += j_index_end - j_index_start;
 780
 781         /* Outer loop uses 26 flops */
 782     }
 783
 784     /* Increment number of outer iterations */
 785     outeriter        += nri;
 786
 787     /* Update outer/inner flops */
 788
 789     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*183);
 790 }
 791 /*
 792  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sse2_single
 793  * Electrostatics interaction: Ewald
 794  * VdW interaction:            CubicSplineTable
 795  * Geometry:                   Water4-Particle
 796  * Calculate force/pot:        Force
 797  */
 798 void
 799 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sse2_single
 800                     (t_nblist                    * gmx_restrict       nlist,
 801                      rvec                        * gmx_restrict          xx,
 802                      rvec                        * gmx_restrict          ff,
 803                      t_forcerec                  * gmx_restrict          fr,
 804                      t_mdatoms                   * gmx_restrict     mdatoms,
 805                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 806                      t_nrnb                      * gmx_restrict        nrnb)
 807 {
 808     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 809      * just 0 for non-waters.
 810      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 811      * jnr indices corresponding to data put in the four positions in the SIMD register.
 812      */
 813     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 814     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 815     int              jnrA,jnrB,jnrC,jnrD;
 816     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 817     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 818     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 819     real             rcutoff_scalar;
 820     real             *shiftvec,*fshift,*x,*f;
 821     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 822     real             scratch[4*DIM];
 823     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 824     int              vdwioffset0;
 825     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 826     int              vdwioffset1;
 827     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 828     int              vdwioffset2;
 829     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 830     int              vdwioffset3;
 831     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 832     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 833     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 834     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 835     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 836     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 837     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 838     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 839     real             *charge;
 840     int              nvdwtype;
 841     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 842     int              *vdwtype;
 843     real             *vdwparam;
 844     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 845     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 846     __m128i          vfitab;
 847     __m128i          ifour       = _mm_set1_epi32(4);
 848     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 849     real             *vftab;
 850     __m128i          ewitab;
 851     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 852     real             *ewtab;
 853     __m128           dummy_mask,cutoff_mask;
 854     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 855     __m128           one     = _mm_set1_ps(1.0);
 856     __m128           two     = _mm_set1_ps(2.0);
 857     x                = xx[0];
 858     f                = ff[0];
 859
 860     nri              = nlist->nri;
 861     iinr             = nlist->iinr;
 862     jindex           = nlist->jindex;
 863     jjnr             = nlist->jjnr;
 864     shiftidx         = nlist->shift;
 865     gid              = nlist->gid;
 866     shiftvec         = fr->shift_vec[0];
 867     fshift           = fr->fshift[0];
 868     facel            = _mm_set1_ps(fr->epsfac);
 869     charge           = mdatoms->chargeA;
 870     nvdwtype         = fr->ntype;
 871     vdwparam         = fr->nbfp;
 872     vdwtype          = mdatoms->typeA;
 873
 874     vftab            = kernel_data->table_vdw->data;
 875     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 876
 877     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 878     ewtab            = fr->ic->tabq_coul_F;
 879     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 880     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 881
 882     /* Setup water-specific parameters */
 883     inr              = nlist->iinr[0];
 884     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 885     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 886     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 887     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 888
 889     /* Avoid stupid compiler warnings */
 890     jnrA = jnrB = jnrC = jnrD = 0;
 891     j_coord_offsetA = 0;
 892     j_coord_offsetB = 0;
 893     j_coord_offsetC = 0;
 894     j_coord_offsetD = 0;
 895
 896     outeriter        = 0;
 897     inneriter        = 0;
 898
 899     for(iidx=0;iidx<4*DIM;iidx++)
 900     {
 901         scratch[iidx] = 0.0;
 902     }
 903
 904     /* Start outer loop over neighborlists */
 905     for(iidx=0; iidx<nri; iidx++)
 906     {
 907         /* Load shift vector for this list */
 908         i_shift_offset   = DIM*shiftidx[iidx];
 909
 910         /* Load limits for loop over neighbors */
 911         j_index_start    = jindex[iidx];
 912         j_index_end      = jindex[iidx+1];
 913
 914         /* Get outer coordinate index */
 915         inr              = iinr[iidx];
 916         i_coord_offset   = DIM*inr;
 917
 918         /* Load i particle coords and add shift vector */
 919         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 920                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 921
 922         fix0             = _mm_setzero_ps();
 923         fiy0             = _mm_setzero_ps();
 924         fiz0             = _mm_setzero_ps();
 925         fix1             = _mm_setzero_ps();
 926         fiy1             = _mm_setzero_ps();
 927         fiz1             = _mm_setzero_ps();
 928         fix2             = _mm_setzero_ps();
 929         fiy2             = _mm_setzero_ps();
 930         fiz2             = _mm_setzero_ps();
 931         fix3             = _mm_setzero_ps();
 932         fiy3             = _mm_setzero_ps();
 933         fiz3             = _mm_setzero_ps();
 934
 935         /* Start inner kernel loop */
 936         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 937         {
 938
 939             /* Get j neighbor index, and coordinate index */
 940             jnrA             = jjnr[jidx];
 941             jnrB             = jjnr[jidx+1];
 942             jnrC             = jjnr[jidx+2];
 943             jnrD             = jjnr[jidx+3];
 944             j_coord_offsetA  = DIM*jnrA;
 945             j_coord_offsetB  = DIM*jnrB;
 946             j_coord_offsetC  = DIM*jnrC;
 947             j_coord_offsetD  = DIM*jnrD;
 948
 949             /* load j atom coordinates */
 950             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 951                                               x+j_coord_offsetC,x+j_coord_offsetD,
 952                                               &jx0,&jy0,&jz0);
 953
 954             /* Calculate displacement vector */
 955             dx00             = _mm_sub_ps(ix0,jx0);
 956             dy00             = _mm_sub_ps(iy0,jy0);
 957             dz00             = _mm_sub_ps(iz0,jz0);
 958             dx10             = _mm_sub_ps(ix1,jx0);
 959             dy10             = _mm_sub_ps(iy1,jy0);
 960             dz10             = _mm_sub_ps(iz1,jz0);
 961             dx20             = _mm_sub_ps(ix2,jx0);
 962             dy20             = _mm_sub_ps(iy2,jy0);
 963             dz20             = _mm_sub_ps(iz2,jz0);
 964             dx30             = _mm_sub_ps(ix3,jx0);
 965             dy30             = _mm_sub_ps(iy3,jy0);
 966             dz30             = _mm_sub_ps(iz3,jz0);
 967
 968             /* Calculate squared distance and things based on it */
 969             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 970             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 971             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 972             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 973
 974             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 975             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 976             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 977             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 978
 979             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 980             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 981             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 982
 983             /* Load parameters for j particles */
 984             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 985                                                               charge+jnrC+0,charge+jnrD+0);
 986             vdwjidx0A        = 2*vdwtype[jnrA+0];
 987             vdwjidx0B        = 2*vdwtype[jnrB+0];
 988             vdwjidx0C        = 2*vdwtype[jnrC+0];
 989             vdwjidx0D        = 2*vdwtype[jnrD+0];
 990
 991             fjx0             = _mm_setzero_ps();
 992             fjy0             = _mm_setzero_ps();
 993             fjz0             = _mm_setzero_ps();
 994
 995             /**************************
 996              * CALCULATE INTERACTIONS *
 997              **************************/
 998
 999             r00              = _mm_mul_ps(rsq00,rinv00);
1000
1001             /* Compute parameters for interactions between i and j atoms */
1002             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1003                                          vdwparam+vdwioffset0+vdwjidx0B,
1004                                          vdwparam+vdwioffset0+vdwjidx0C,
1005                                          vdwparam+vdwioffset0+vdwjidx0D,
1006                                          &c6_00,&c12_00);
1007
1008             /* Calculate table index by multiplying r with table scale and truncate to integer */
1009             rt               = _mm_mul_ps(r00,vftabscale);
1010             vfitab           = _mm_cvttps_epi32(rt);
1011             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1012             vfitab           = _mm_slli_epi32(vfitab,3);
1013
1014             /* CUBIC SPLINE TABLE DISPERSION */
1015             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1016             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1017             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1018             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1019             _MM_TRANSPOSE4_PS(Y,F,G,H);
1020             Heps             = _mm_mul_ps(vfeps,H);
1021             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1022             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1023             fvdw6            = _mm_mul_ps(c6_00,FF);
1024
1025             /* CUBIC SPLINE TABLE REPULSION */
1026             vfitab           = _mm_add_epi32(vfitab,ifour);
1027             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1028             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1029             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1030             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1031             _MM_TRANSPOSE4_PS(Y,F,G,H);
1032             Heps             = _mm_mul_ps(vfeps,H);
1033             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1034             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1035             fvdw12           = _mm_mul_ps(c12_00,FF);
1036             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1037
1038             fscal            = fvdw;
1039
1040             /* Calculate temporary vectorial force */
1041             tx               = _mm_mul_ps(fscal,dx00);
1042             ty               = _mm_mul_ps(fscal,dy00);
1043             tz               = _mm_mul_ps(fscal,dz00);
1044
1045             /* Update vectorial force */
1046             fix0             = _mm_add_ps(fix0,tx);
1047             fiy0             = _mm_add_ps(fiy0,ty);
1048             fiz0             = _mm_add_ps(fiz0,tz);
1049
1050             fjx0             = _mm_add_ps(fjx0,tx);
1051             fjy0             = _mm_add_ps(fjy0,ty);
1052             fjz0             = _mm_add_ps(fjz0,tz);
1053
1054             /**************************
1055              * CALCULATE INTERACTIONS *
1056              **************************/
1057
1058             r10              = _mm_mul_ps(rsq10,rinv10);
1059
1060             /* Compute parameters for interactions between i and j atoms */
1061             qq10             = _mm_mul_ps(iq1,jq0);
1062
1063             /* EWALD ELECTROSTATICS */
1064
1065             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1066             ewrt             = _mm_mul_ps(r10,ewtabscale);
1067             ewitab           = _mm_cvttps_epi32(ewrt);
1068             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1069             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1070                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1071                                          &ewtabF,&ewtabFn);
1072             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1073             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1074
1075             fscal            = felec;
1076
1077             /* Calculate temporary vectorial force */
1078             tx               = _mm_mul_ps(fscal,dx10);
1079             ty               = _mm_mul_ps(fscal,dy10);
1080             tz               = _mm_mul_ps(fscal,dz10);
1081
1082             /* Update vectorial force */
1083             fix1             = _mm_add_ps(fix1,tx);
1084             fiy1             = _mm_add_ps(fiy1,ty);
1085             fiz1             = _mm_add_ps(fiz1,tz);
1086
1087             fjx0             = _mm_add_ps(fjx0,tx);
1088             fjy0             = _mm_add_ps(fjy0,ty);
1089             fjz0             = _mm_add_ps(fjz0,tz);
1090
1091             /**************************
1092              * CALCULATE INTERACTIONS *
1093              **************************/
1094
1095             r20              = _mm_mul_ps(rsq20,rinv20);
1096
1097             /* Compute parameters for interactions between i and j atoms */
1098             qq20             = _mm_mul_ps(iq2,jq0);
1099
1100             /* EWALD ELECTROSTATICS */
1101
1102             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1103             ewrt             = _mm_mul_ps(r20,ewtabscale);
1104             ewitab           = _mm_cvttps_epi32(ewrt);
1105             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1106             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1107                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1108                                          &ewtabF,&ewtabFn);
1109             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1110             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1111
1112             fscal            = felec;
1113
1114             /* Calculate temporary vectorial force */
1115             tx               = _mm_mul_ps(fscal,dx20);
1116             ty               = _mm_mul_ps(fscal,dy20);
1117             tz               = _mm_mul_ps(fscal,dz20);
1118
1119             /* Update vectorial force */
1120             fix2             = _mm_add_ps(fix2,tx);
1121             fiy2             = _mm_add_ps(fiy2,ty);
1122             fiz2             = _mm_add_ps(fiz2,tz);
1123
1124             fjx0             = _mm_add_ps(fjx0,tx);
1125             fjy0             = _mm_add_ps(fjy0,ty);
1126             fjz0             = _mm_add_ps(fjz0,tz);
1127
1128             /**************************
1129              * CALCULATE INTERACTIONS *
1130              **************************/
1131
1132             r30              = _mm_mul_ps(rsq30,rinv30);
1133
1134             /* Compute parameters for interactions between i and j atoms */
1135             qq30             = _mm_mul_ps(iq3,jq0);
1136
1137             /* EWALD ELECTROSTATICS */
1138
1139             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1140             ewrt             = _mm_mul_ps(r30,ewtabscale);
1141             ewitab           = _mm_cvttps_epi32(ewrt);
1142             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1143             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1144                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1145                                          &ewtabF,&ewtabFn);
1146             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1147             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
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 156 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             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1228             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1229             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1230
1231             /* Load parameters for j particles */
1232             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1233                                                               charge+jnrC+0,charge+jnrD+0);
1234             vdwjidx0A        = 2*vdwtype[jnrA+0];
1235             vdwjidx0B        = 2*vdwtype[jnrB+0];
1236             vdwjidx0C        = 2*vdwtype[jnrC+0];
1237             vdwjidx0D        = 2*vdwtype[jnrD+0];
1238
1239             fjx0             = _mm_setzero_ps();
1240             fjy0             = _mm_setzero_ps();
1241             fjz0             = _mm_setzero_ps();
1242
1243             /**************************
1244              * CALCULATE INTERACTIONS *
1245              **************************/
1246
1247             r00              = _mm_mul_ps(rsq00,rinv00);
1248             r00              = _mm_andnot_ps(dummy_mask,r00);
1249
1250             /* Compute parameters for interactions between i and j atoms */
1251             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1252                                          vdwparam+vdwioffset0+vdwjidx0B,
1253                                          vdwparam+vdwioffset0+vdwjidx0C,
1254                                          vdwparam+vdwioffset0+vdwjidx0D,
1255                                          &c6_00,&c12_00);
1256
1257             /* Calculate table index by multiplying r with table scale and truncate to integer */
1258             rt               = _mm_mul_ps(r00,vftabscale);
1259             vfitab           = _mm_cvttps_epi32(rt);
1260             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1261             vfitab           = _mm_slli_epi32(vfitab,3);
1262
1263             /* CUBIC SPLINE TABLE DISPERSION */
1264             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1265             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1266             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1267             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1268             _MM_TRANSPOSE4_PS(Y,F,G,H);
1269             Heps             = _mm_mul_ps(vfeps,H);
1270             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1271             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1272             fvdw6            = _mm_mul_ps(c6_00,FF);
1273
1274             /* CUBIC SPLINE TABLE REPULSION */
1275             vfitab           = _mm_add_epi32(vfitab,ifour);
1276             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1277             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1278             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1279             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1280             _MM_TRANSPOSE4_PS(Y,F,G,H);
1281             Heps             = _mm_mul_ps(vfeps,H);
1282             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1283             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1284             fvdw12           = _mm_mul_ps(c12_00,FF);
1285             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1286
1287             fscal            = fvdw;
1288
1289             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1290
1291             /* Calculate temporary vectorial force */
1292             tx               = _mm_mul_ps(fscal,dx00);
1293             ty               = _mm_mul_ps(fscal,dy00);
1294             tz               = _mm_mul_ps(fscal,dz00);
1295
1296             /* Update vectorial force */
1297             fix0             = _mm_add_ps(fix0,tx);
1298             fiy0             = _mm_add_ps(fiy0,ty);
1299             fiz0             = _mm_add_ps(fiz0,tz);
1300
1301             fjx0             = _mm_add_ps(fjx0,tx);
1302             fjy0             = _mm_add_ps(fjy0,ty);
1303             fjz0             = _mm_add_ps(fjz0,tz);
1304
1305             /**************************
1306              * CALCULATE INTERACTIONS *
1307              **************************/
1308
1309             r10              = _mm_mul_ps(rsq10,rinv10);
1310             r10              = _mm_andnot_ps(dummy_mask,r10);
1311
1312             /* Compute parameters for interactions between i and j atoms */
1313             qq10             = _mm_mul_ps(iq1,jq0);
1314
1315             /* EWALD ELECTROSTATICS */
1316
1317             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1318             ewrt             = _mm_mul_ps(r10,ewtabscale);
1319             ewitab           = _mm_cvttps_epi32(ewrt);
1320             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1321             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1322                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1323                                          &ewtabF,&ewtabFn);
1324             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1325             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1326
1327             fscal            = felec;
1328
1329             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1330
1331             /* Calculate temporary vectorial force */
1332             tx               = _mm_mul_ps(fscal,dx10);
1333             ty               = _mm_mul_ps(fscal,dy10);
1334             tz               = _mm_mul_ps(fscal,dz10);
1335
1336             /* Update vectorial force */
1337             fix1             = _mm_add_ps(fix1,tx);
1338             fiy1             = _mm_add_ps(fiy1,ty);
1339             fiz1             = _mm_add_ps(fiz1,tz);
1340
1341             fjx0             = _mm_add_ps(fjx0,tx);
1342             fjy0             = _mm_add_ps(fjy0,ty);
1343             fjz0             = _mm_add_ps(fjz0,tz);
1344
1345             /**************************
1346              * CALCULATE INTERACTIONS *
1347              **************************/
1348
1349             r20              = _mm_mul_ps(rsq20,rinv20);
1350             r20              = _mm_andnot_ps(dummy_mask,r20);
1351
1352             /* Compute parameters for interactions between i and j atoms */
1353             qq20             = _mm_mul_ps(iq2,jq0);
1354
1355             /* EWALD ELECTROSTATICS */
1356
1357             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1358             ewrt             = _mm_mul_ps(r20,ewtabscale);
1359             ewitab           = _mm_cvttps_epi32(ewrt);
1360             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1361             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1362                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1363                                          &ewtabF,&ewtabFn);
1364             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1365             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1366
1367             fscal            = felec;
1368
1369             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1370
1371             /* Calculate temporary vectorial force */
1372             tx               = _mm_mul_ps(fscal,dx20);
1373             ty               = _mm_mul_ps(fscal,dy20);
1374             tz               = _mm_mul_ps(fscal,dz20);
1375
1376             /* Update vectorial force */
1377             fix2             = _mm_add_ps(fix2,tx);
1378             fiy2             = _mm_add_ps(fiy2,ty);
1379             fiz2             = _mm_add_ps(fiz2,tz);
1380
1381             fjx0             = _mm_add_ps(fjx0,tx);
1382             fjy0             = _mm_add_ps(fjy0,ty);
1383             fjz0             = _mm_add_ps(fjz0,tz);
1384
1385             /**************************
1386              * CALCULATE INTERACTIONS *
1387              **************************/
1388
1389             r30              = _mm_mul_ps(rsq30,rinv30);
1390             r30              = _mm_andnot_ps(dummy_mask,r30);
1391
1392             /* Compute parameters for interactions between i and j atoms */
1393             qq30             = _mm_mul_ps(iq3,jq0);
1394
1395             /* EWALD ELECTROSTATICS */
1396
1397             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1398             ewrt             = _mm_mul_ps(r30,ewtabscale);
1399             ewitab           = _mm_cvttps_epi32(ewrt);
1400             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1401             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1402                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1403                                          &ewtabF,&ewtabFn);
1404             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1405             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1406
1407             fscal            = felec;
1408
1409             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1410
1411             /* Calculate temporary vectorial force */
1412             tx               = _mm_mul_ps(fscal,dx30);
1413             ty               = _mm_mul_ps(fscal,dy30);
1414             tz               = _mm_mul_ps(fscal,dz30);
1415
1416             /* Update vectorial force */
1417             fix3             = _mm_add_ps(fix3,tx);
1418             fiy3             = _mm_add_ps(fiy3,ty);
1419             fiz3             = _mm_add_ps(fiz3,tz);
1420
1421             fjx0             = _mm_add_ps(fjx0,tx);
1422             fjy0             = _mm_add_ps(fjy0,ty);
1423             fjz0             = _mm_add_ps(fjz0,tz);
1424
1425             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1426             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1427             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1428             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1429
1430             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1431
1432             /* Inner loop uses 160 flops */
1433         }
1434
1435         /* End of innermost loop */
1436
1437         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1438                                               f+i_coord_offset,fshift+i_shift_offset);
1439
1440         /* Increment number of inner iterations */
1441         inneriter                  += j_index_end - j_index_start;
1442
1443         /* Outer loop uses 24 flops */
1444     }
1445
1446     /* Increment number of outer iterations */
1447     outeriter        += nri;
1448
1449     /* Update outer/inner flops */
1450
1451     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*160);
1452 }