src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEw_VdwLJEw_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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  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_ElecEw_VdwLJEw_GeomW4P1_VF_sse2_single
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            LJEwald
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEw_VdwLJEw_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     __m128           c6grid_00;
 106     __m128           c6grid_10;
 107     __m128           c6grid_20;
 108     __m128           c6grid_30;
 109     __m128           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 110     real             *vdwgridparam;
 111     __m128           one_half = _mm_set1_ps(0.5);
 112     __m128           minus_one = _mm_set1_ps(-1.0);
 113     __m128i          ewitab;
 114     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 115     real             *ewtab;
 116     __m128           dummy_mask,cutoff_mask;
 117     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 118     __m128           one     = _mm_set1_ps(1.0);
 119     __m128           two     = _mm_set1_ps(2.0);
 120     x                = xx[0];
 121     f                = ff[0];
 122
 123     nri              = nlist->nri;
 124     iinr             = nlist->iinr;
 125     jindex           = nlist->jindex;
 126     jjnr             = nlist->jjnr;
 127     shiftidx         = nlist->shift;
 128     gid              = nlist->gid;
 129     shiftvec         = fr->shift_vec[0];
 130     fshift           = fr->fshift[0];
 131     facel            = _mm_set1_ps(fr->epsfac);
 132     charge           = mdatoms->chargeA;
 133     nvdwtype         = fr->ntype;
 134     vdwparam         = fr->nbfp;
 135     vdwtype          = mdatoms->typeA;
 136     vdwgridparam     = fr->ljpme_c6grid;
 137     sh_lj_ewald      = _mm_set1_ps(fr->ic->sh_lj_ewald);
 138     ewclj            = _mm_set1_ps(fr->ewaldcoeff_lj);
 139     ewclj2           = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
 140
 141     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 142     ewtab            = fr->ic->tabq_coul_FDV0;
 143     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 144     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 145
 146     /* Setup water-specific parameters */
 147     inr              = nlist->iinr[0];
 148     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 149     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 150     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 151     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 152
 153     /* Avoid stupid compiler warnings */
 154     jnrA = jnrB = jnrC = jnrD = 0;
 155     j_coord_offsetA = 0;
 156     j_coord_offsetB = 0;
 157     j_coord_offsetC = 0;
 158     j_coord_offsetD = 0;
 159
 160     outeriter        = 0;
 161     inneriter        = 0;
 162
 163     for(iidx=0;iidx<4*DIM;iidx++)
 164     {
 165         scratch[iidx] = 0.0;
 166     }
 167
 168     /* Start outer loop over neighborlists */
 169     for(iidx=0; iidx<nri; iidx++)
 170     {
 171         /* Load shift vector for this list */
 172         i_shift_offset   = DIM*shiftidx[iidx];
 173
 174         /* Load limits for loop over neighbors */
 175         j_index_start    = jindex[iidx];
 176         j_index_end      = jindex[iidx+1];
 177
 178         /* Get outer coordinate index */
 179         inr              = iinr[iidx];
 180         i_coord_offset   = DIM*inr;
 181
 182         /* Load i particle coords and add shift vector */
 183         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 184                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 185
 186         fix0             = _mm_setzero_ps();
 187         fiy0             = _mm_setzero_ps();
 188         fiz0             = _mm_setzero_ps();
 189         fix1             = _mm_setzero_ps();
 190         fiy1             = _mm_setzero_ps();
 191         fiz1             = _mm_setzero_ps();
 192         fix2             = _mm_setzero_ps();
 193         fiy2             = _mm_setzero_ps();
 194         fiz2             = _mm_setzero_ps();
 195         fix3             = _mm_setzero_ps();
 196         fiy3             = _mm_setzero_ps();
 197         fiz3             = _mm_setzero_ps();
 198
 199         /* Reset potential sums */
 200         velecsum         = _mm_setzero_ps();
 201         vvdwsum          = _mm_setzero_ps();
 202
 203         /* Start inner kernel loop */
 204         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 205         {
 206
 207             /* Get j neighbor index, and coordinate index */
 208             jnrA             = jjnr[jidx];
 209             jnrB             = jjnr[jidx+1];
 210             jnrC             = jjnr[jidx+2];
 211             jnrD             = jjnr[jidx+3];
 212             j_coord_offsetA  = DIM*jnrA;
 213             j_coord_offsetB  = DIM*jnrB;
 214             j_coord_offsetC  = DIM*jnrC;
 215             j_coord_offsetD  = DIM*jnrD;
 216
 217             /* load j atom coordinates */
 218             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 219                                               x+j_coord_offsetC,x+j_coord_offsetD,
 220                                               &jx0,&jy0,&jz0);
 221
 222             /* Calculate displacement vector */
 223             dx00             = _mm_sub_ps(ix0,jx0);
 224             dy00             = _mm_sub_ps(iy0,jy0);
 225             dz00             = _mm_sub_ps(iz0,jz0);
 226             dx10             = _mm_sub_ps(ix1,jx0);
 227             dy10             = _mm_sub_ps(iy1,jy0);
 228             dz10             = _mm_sub_ps(iz1,jz0);
 229             dx20             = _mm_sub_ps(ix2,jx0);
 230             dy20             = _mm_sub_ps(iy2,jy0);
 231             dz20             = _mm_sub_ps(iz2,jz0);
 232             dx30             = _mm_sub_ps(ix3,jx0);
 233             dy30             = _mm_sub_ps(iy3,jy0);
 234             dz30             = _mm_sub_ps(iz3,jz0);
 235
 236             /* Calculate squared distance and things based on it */
 237             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 238             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 239             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 240             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 241
 242             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 243             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 244             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 245             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 246
 247             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 248             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 249             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 250             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 251
 252             /* Load parameters for j particles */
 253             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 254                                                               charge+jnrC+0,charge+jnrD+0);
 255             vdwjidx0A        = 2*vdwtype[jnrA+0];
 256             vdwjidx0B        = 2*vdwtype[jnrB+0];
 257             vdwjidx0C        = 2*vdwtype[jnrC+0];
 258             vdwjidx0D        = 2*vdwtype[jnrD+0];
 259
 260             fjx0             = _mm_setzero_ps();
 261             fjy0             = _mm_setzero_ps();
 262             fjz0             = _mm_setzero_ps();
 263
 264             /**************************
 265              * CALCULATE INTERACTIONS *
 266              **************************/
 267
 268             r00              = _mm_mul_ps(rsq00,rinv00);
 269
 270             /* Compute parameters for interactions between i and j atoms */
 271             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 272                                          vdwparam+vdwioffset0+vdwjidx0B,
 273                                          vdwparam+vdwioffset0+vdwjidx0C,
 274                                          vdwparam+vdwioffset0+vdwjidx0D,
 275                                          &c6_00,&c12_00);
 276             c6grid_00       = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
 277                                                                vdwgridparam+vdwioffset0+vdwjidx0B,
 278                                                                vdwgridparam+vdwioffset0+vdwjidx0C,
 279                                                                vdwgridparam+vdwioffset0+vdwjidx0D);
 280
 281             /* Analytical LJ-PME */
 282             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 283             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
 284             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
 285             exponent         = gmx_simd_exp_r(ewcljrsq);
 286             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 287             poly             = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 288             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 289             vvdw6            = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
 290             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 291             vvdw             = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
 292             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 293             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
 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             /* EWALD ELECTROSTATICS */
 324
 325             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 326             ewrt             = _mm_mul_ps(r10,ewtabscale);
 327             ewitab           = _mm_cvttps_epi32(ewrt);
 328             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 329             ewitab           = _mm_slli_epi32(ewitab,2);
 330             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 331             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 332             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 333             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 334             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 335             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 336             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 337             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 338             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 339
 340             /* Update potential sum for this i atom from the interaction with this j atom. */
 341             velecsum         = _mm_add_ps(velecsum,velec);
 342
 343             fscal            = felec;
 344
 345             /* Calculate temporary vectorial force */
 346             tx               = _mm_mul_ps(fscal,dx10);
 347             ty               = _mm_mul_ps(fscal,dy10);
 348             tz               = _mm_mul_ps(fscal,dz10);
 349
 350             /* Update vectorial force */
 351             fix1             = _mm_add_ps(fix1,tx);
 352             fiy1             = _mm_add_ps(fiy1,ty);
 353             fiz1             = _mm_add_ps(fiz1,tz);
 354
 355             fjx0             = _mm_add_ps(fjx0,tx);
 356             fjy0             = _mm_add_ps(fjy0,ty);
 357             fjz0             = _mm_add_ps(fjz0,tz);
 358
 359             /**************************
 360              * CALCULATE INTERACTIONS *
 361              **************************/
 362
 363             r20              = _mm_mul_ps(rsq20,rinv20);
 364
 365             /* Compute parameters for interactions between i and j atoms */
 366             qq20             = _mm_mul_ps(iq2,jq0);
 367
 368             /* EWALD ELECTROSTATICS */
 369
 370             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 371             ewrt             = _mm_mul_ps(r20,ewtabscale);
 372             ewitab           = _mm_cvttps_epi32(ewrt);
 373             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 374             ewitab           = _mm_slli_epi32(ewitab,2);
 375             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 376             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 377             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 378             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 379             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 380             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 381             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 382             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 383             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 384
 385             /* Update potential sum for this i atom from the interaction with this j atom. */
 386             velecsum         = _mm_add_ps(velecsum,velec);
 387
 388             fscal            = felec;
 389
 390             /* Calculate temporary vectorial force */
 391             tx               = _mm_mul_ps(fscal,dx20);
 392             ty               = _mm_mul_ps(fscal,dy20);
 393             tz               = _mm_mul_ps(fscal,dz20);
 394
 395             /* Update vectorial force */
 396             fix2             = _mm_add_ps(fix2,tx);
 397             fiy2             = _mm_add_ps(fiy2,ty);
 398             fiz2             = _mm_add_ps(fiz2,tz);
 399
 400             fjx0             = _mm_add_ps(fjx0,tx);
 401             fjy0             = _mm_add_ps(fjy0,ty);
 402             fjz0             = _mm_add_ps(fjz0,tz);
 403
 404             /**************************
 405              * CALCULATE INTERACTIONS *
 406              **************************/
 407
 408             r30              = _mm_mul_ps(rsq30,rinv30);
 409
 410             /* Compute parameters for interactions between i and j atoms */
 411             qq30             = _mm_mul_ps(iq3,jq0);
 412
 413             /* EWALD ELECTROSTATICS */
 414
 415             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 416             ewrt             = _mm_mul_ps(r30,ewtabscale);
 417             ewitab           = _mm_cvttps_epi32(ewrt);
 418             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 419             ewitab           = _mm_slli_epi32(ewitab,2);
 420             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 421             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 422             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 423             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 424             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 425             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 426             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 427             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 428             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 429
 430             /* Update potential sum for this i atom from the interaction with this j atom. */
 431             velecsum         = _mm_add_ps(velecsum,velec);
 432
 433             fscal            = felec;
 434
 435             /* Calculate temporary vectorial force */
 436             tx               = _mm_mul_ps(fscal,dx30);
 437             ty               = _mm_mul_ps(fscal,dy30);
 438             tz               = _mm_mul_ps(fscal,dz30);
 439
 440             /* Update vectorial force */
 441             fix3             = _mm_add_ps(fix3,tx);
 442             fiy3             = _mm_add_ps(fiy3,ty);
 443             fiz3             = _mm_add_ps(fiz3,tz);
 444
 445             fjx0             = _mm_add_ps(fjx0,tx);
 446             fjy0             = _mm_add_ps(fjy0,ty);
 447             fjz0             = _mm_add_ps(fjz0,tz);
 448
 449             fjptrA             = f+j_coord_offsetA;
 450             fjptrB             = f+j_coord_offsetB;
 451             fjptrC             = f+j_coord_offsetC;
 452             fjptrD             = f+j_coord_offsetD;
 453
 454             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 455
 456             /* Inner loop uses 174 flops */
 457         }
 458
 459         if(jidx<j_index_end)
 460         {
 461
 462             /* Get j neighbor index, and coordinate index */
 463             jnrlistA         = jjnr[jidx];
 464             jnrlistB         = jjnr[jidx+1];
 465             jnrlistC         = jjnr[jidx+2];
 466             jnrlistD         = jjnr[jidx+3];
 467             /* Sign of each element will be negative for non-real atoms.
 468              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 469              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 470              */
 471             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 472             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 473             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 474             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 475             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 476             j_coord_offsetA  = DIM*jnrA;
 477             j_coord_offsetB  = DIM*jnrB;
 478             j_coord_offsetC  = DIM*jnrC;
 479             j_coord_offsetD  = DIM*jnrD;
 480
 481             /* load j atom coordinates */
 482             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 483                                               x+j_coord_offsetC,x+j_coord_offsetD,
 484                                               &jx0,&jy0,&jz0);
 485
 486             /* Calculate displacement vector */
 487             dx00             = _mm_sub_ps(ix0,jx0);
 488             dy00             = _mm_sub_ps(iy0,jy0);
 489             dz00             = _mm_sub_ps(iz0,jz0);
 490             dx10             = _mm_sub_ps(ix1,jx0);
 491             dy10             = _mm_sub_ps(iy1,jy0);
 492             dz10             = _mm_sub_ps(iz1,jz0);
 493             dx20             = _mm_sub_ps(ix2,jx0);
 494             dy20             = _mm_sub_ps(iy2,jy0);
 495             dz20             = _mm_sub_ps(iz2,jz0);
 496             dx30             = _mm_sub_ps(ix3,jx0);
 497             dy30             = _mm_sub_ps(iy3,jy0);
 498             dz30             = _mm_sub_ps(iz3,jz0);
 499
 500             /* Calculate squared distance and things based on it */
 501             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 502             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 503             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 504             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 505
 506             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 507             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 508             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 509             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 510
 511             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 512             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 513             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 514             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 515
 516             /* Load parameters for j particles */
 517             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 518                                                               charge+jnrC+0,charge+jnrD+0);
 519             vdwjidx0A        = 2*vdwtype[jnrA+0];
 520             vdwjidx0B        = 2*vdwtype[jnrB+0];
 521             vdwjidx0C        = 2*vdwtype[jnrC+0];
 522             vdwjidx0D        = 2*vdwtype[jnrD+0];
 523
 524             fjx0             = _mm_setzero_ps();
 525             fjy0             = _mm_setzero_ps();
 526             fjz0             = _mm_setzero_ps();
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             r00              = _mm_mul_ps(rsq00,rinv00);
 533             r00              = _mm_andnot_ps(dummy_mask,r00);
 534
 535             /* Compute parameters for interactions between i and j atoms */
 536             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 537                                          vdwparam+vdwioffset0+vdwjidx0B,
 538                                          vdwparam+vdwioffset0+vdwjidx0C,
 539                                          vdwparam+vdwioffset0+vdwjidx0D,
 540                                          &c6_00,&c12_00);
 541             c6grid_00       = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
 542                                                                vdwgridparam+vdwioffset0+vdwjidx0B,
 543                                                                vdwgridparam+vdwioffset0+vdwjidx0C,
 544                                                                vdwgridparam+vdwioffset0+vdwjidx0D);
 545
 546             /* Analytical LJ-PME */
 547             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 548             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
 549             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
 550             exponent         = gmx_simd_exp_r(ewcljrsq);
 551             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 552             poly             = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 553             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 554             vvdw6            = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
 555             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 556             vvdw             = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
 557             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 558             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
 559
 560             /* Update potential sum for this i atom from the interaction with this j atom. */
 561             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 562             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 563
 564             fscal            = fvdw;
 565
 566             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 567
 568             /* Calculate temporary vectorial force */
 569             tx               = _mm_mul_ps(fscal,dx00);
 570             ty               = _mm_mul_ps(fscal,dy00);
 571             tz               = _mm_mul_ps(fscal,dz00);
 572
 573             /* Update vectorial force */
 574             fix0             = _mm_add_ps(fix0,tx);
 575             fiy0             = _mm_add_ps(fiy0,ty);
 576             fiz0             = _mm_add_ps(fiz0,tz);
 577
 578             fjx0             = _mm_add_ps(fjx0,tx);
 579             fjy0             = _mm_add_ps(fjy0,ty);
 580             fjz0             = _mm_add_ps(fjz0,tz);
 581
 582             /**************************
 583              * CALCULATE INTERACTIONS *
 584              **************************/
 585
 586             r10              = _mm_mul_ps(rsq10,rinv10);
 587             r10              = _mm_andnot_ps(dummy_mask,r10);
 588
 589             /* Compute parameters for interactions between i and j atoms */
 590             qq10             = _mm_mul_ps(iq1,jq0);
 591
 592             /* EWALD ELECTROSTATICS */
 593
 594             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 595             ewrt             = _mm_mul_ps(r10,ewtabscale);
 596             ewitab           = _mm_cvttps_epi32(ewrt);
 597             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 598             ewitab           = _mm_slli_epi32(ewitab,2);
 599             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 600             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 601             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 602             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 603             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 604             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 605             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 606             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 607             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 608
 609             /* Update potential sum for this i atom from the interaction with this j atom. */
 610             velec            = _mm_andnot_ps(dummy_mask,velec);
 611             velecsum         = _mm_add_ps(velecsum,velec);
 612
 613             fscal            = felec;
 614
 615             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 616
 617             /* Calculate temporary vectorial force */
 618             tx               = _mm_mul_ps(fscal,dx10);
 619             ty               = _mm_mul_ps(fscal,dy10);
 620             tz               = _mm_mul_ps(fscal,dz10);
 621
 622             /* Update vectorial force */
 623             fix1             = _mm_add_ps(fix1,tx);
 624             fiy1             = _mm_add_ps(fiy1,ty);
 625             fiz1             = _mm_add_ps(fiz1,tz);
 626
 627             fjx0             = _mm_add_ps(fjx0,tx);
 628             fjy0             = _mm_add_ps(fjy0,ty);
 629             fjz0             = _mm_add_ps(fjz0,tz);
 630
 631             /**************************
 632              * CALCULATE INTERACTIONS *
 633              **************************/
 634
 635             r20              = _mm_mul_ps(rsq20,rinv20);
 636             r20              = _mm_andnot_ps(dummy_mask,r20);
 637
 638             /* Compute parameters for interactions between i and j atoms */
 639             qq20             = _mm_mul_ps(iq2,jq0);
 640
 641             /* EWALD ELECTROSTATICS */
 642
 643             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 644             ewrt             = _mm_mul_ps(r20,ewtabscale);
 645             ewitab           = _mm_cvttps_epi32(ewrt);
 646             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 647             ewitab           = _mm_slli_epi32(ewitab,2);
 648             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 649             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 650             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 651             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 652             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 653             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 654             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 655             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 656             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 657
 658             /* Update potential sum for this i atom from the interaction with this j atom. */
 659             velec            = _mm_andnot_ps(dummy_mask,velec);
 660             velecsum         = _mm_add_ps(velecsum,velec);
 661
 662             fscal            = felec;
 663
 664             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 665
 666             /* Calculate temporary vectorial force */
 667             tx               = _mm_mul_ps(fscal,dx20);
 668             ty               = _mm_mul_ps(fscal,dy20);
 669             tz               = _mm_mul_ps(fscal,dz20);
 670
 671             /* Update vectorial force */
 672             fix2             = _mm_add_ps(fix2,tx);
 673             fiy2             = _mm_add_ps(fiy2,ty);
 674             fiz2             = _mm_add_ps(fiz2,tz);
 675
 676             fjx0             = _mm_add_ps(fjx0,tx);
 677             fjy0             = _mm_add_ps(fjy0,ty);
 678             fjz0             = _mm_add_ps(fjz0,tz);
 679
 680             /**************************
 681              * CALCULATE INTERACTIONS *
 682              **************************/
 683
 684             r30              = _mm_mul_ps(rsq30,rinv30);
 685             r30              = _mm_andnot_ps(dummy_mask,r30);
 686
 687             /* Compute parameters for interactions between i and j atoms */
 688             qq30             = _mm_mul_ps(iq3,jq0);
 689
 690             /* EWALD ELECTROSTATICS */
 691
 692             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 693             ewrt             = _mm_mul_ps(r30,ewtabscale);
 694             ewitab           = _mm_cvttps_epi32(ewrt);
 695             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 696             ewitab           = _mm_slli_epi32(ewitab,2);
 697             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 698             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 699             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 700             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 701             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 702             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 703             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 704             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 705             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 706
 707             /* Update potential sum for this i atom from the interaction with this j atom. */
 708             velec            = _mm_andnot_ps(dummy_mask,velec);
 709             velecsum         = _mm_add_ps(velecsum,velec);
 710
 711             fscal            = felec;
 712
 713             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 714
 715             /* Calculate temporary vectorial force */
 716             tx               = _mm_mul_ps(fscal,dx30);
 717             ty               = _mm_mul_ps(fscal,dy30);
 718             tz               = _mm_mul_ps(fscal,dz30);
 719
 720             /* Update vectorial force */
 721             fix3             = _mm_add_ps(fix3,tx);
 722             fiy3             = _mm_add_ps(fiy3,ty);
 723             fiz3             = _mm_add_ps(fiz3,tz);
 724
 725             fjx0             = _mm_add_ps(fjx0,tx);
 726             fjy0             = _mm_add_ps(fjy0,ty);
 727             fjz0             = _mm_add_ps(fjz0,tz);
 728
 729             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 730             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 731             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 732             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 733
 734             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 735
 736             /* Inner loop uses 178 flops */
 737         }
 738
 739         /* End of innermost loop */
 740
 741         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 742                                               f+i_coord_offset,fshift+i_shift_offset);
 743
 744         ggid                        = gid[iidx];
 745         /* Update potential energies */
 746         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 747         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 748
 749         /* Increment number of inner iterations */
 750         inneriter                  += j_index_end - j_index_start;
 751
 752         /* Outer loop uses 26 flops */
 753     }
 754
 755     /* Increment number of outer iterations */
 756     outeriter        += nri;
 757
 758     /* Update outer/inner flops */
 759
 760     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*178);
 761 }
 762 /*
 763  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sse2_single
 764  * Electrostatics interaction: Ewald
 765  * VdW interaction:            LJEwald
 766  * Geometry:                   Water4-Particle
 767  * Calculate force/pot:        Force
 768  */
 769 void
 770 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sse2_single
 771                     (t_nblist                    * gmx_restrict       nlist,
 772                      rvec                        * gmx_restrict          xx,
 773                      rvec                        * gmx_restrict          ff,
 774                      t_forcerec                  * gmx_restrict          fr,
 775                      t_mdatoms                   * gmx_restrict     mdatoms,
 776                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 777                      t_nrnb                      * gmx_restrict        nrnb)
 778 {
 779     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 780      * just 0 for non-waters.
 781      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 782      * jnr indices corresponding to data put in the four positions in the SIMD register.
 783      */
 784     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 785     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 786     int              jnrA,jnrB,jnrC,jnrD;
 787     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 788     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 789     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 790     real             rcutoff_scalar;
 791     real             *shiftvec,*fshift,*x,*f;
 792     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 793     real             scratch[4*DIM];
 794     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 795     int              vdwioffset0;
 796     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 797     int              vdwioffset1;
 798     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 799     int              vdwioffset2;
 800     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 801     int              vdwioffset3;
 802     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 803     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 804     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 805     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 806     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 807     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 808     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 809     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 810     real             *charge;
 811     int              nvdwtype;
 812     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 813     int              *vdwtype;
 814     real             *vdwparam;
 815     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 816     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 817     __m128           c6grid_00;
 818     __m128           c6grid_10;
 819     __m128           c6grid_20;
 820     __m128           c6grid_30;
 821     __m128           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 822     real             *vdwgridparam;
 823     __m128           one_half = _mm_set1_ps(0.5);
 824     __m128           minus_one = _mm_set1_ps(-1.0);
 825     __m128i          ewitab;
 826     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 827     real             *ewtab;
 828     __m128           dummy_mask,cutoff_mask;
 829     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 830     __m128           one     = _mm_set1_ps(1.0);
 831     __m128           two     = _mm_set1_ps(2.0);
 832     x                = xx[0];
 833     f                = ff[0];
 834
 835     nri              = nlist->nri;
 836     iinr             = nlist->iinr;
 837     jindex           = nlist->jindex;
 838     jjnr             = nlist->jjnr;
 839     shiftidx         = nlist->shift;
 840     gid              = nlist->gid;
 841     shiftvec         = fr->shift_vec[0];
 842     fshift           = fr->fshift[0];
 843     facel            = _mm_set1_ps(fr->epsfac);
 844     charge           = mdatoms->chargeA;
 845     nvdwtype         = fr->ntype;
 846     vdwparam         = fr->nbfp;
 847     vdwtype          = mdatoms->typeA;
 848     vdwgridparam     = fr->ljpme_c6grid;
 849     sh_lj_ewald      = _mm_set1_ps(fr->ic->sh_lj_ewald);
 850     ewclj            = _mm_set1_ps(fr->ewaldcoeff_lj);
 851     ewclj2           = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
 852
 853     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 854     ewtab            = fr->ic->tabq_coul_F;
 855     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 856     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 857
 858     /* Setup water-specific parameters */
 859     inr              = nlist->iinr[0];
 860     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 861     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 862     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 863     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 864
 865     /* Avoid stupid compiler warnings */
 866     jnrA = jnrB = jnrC = jnrD = 0;
 867     j_coord_offsetA = 0;
 868     j_coord_offsetB = 0;
 869     j_coord_offsetC = 0;
 870     j_coord_offsetD = 0;
 871
 872     outeriter        = 0;
 873     inneriter        = 0;
 874
 875     for(iidx=0;iidx<4*DIM;iidx++)
 876     {
 877         scratch[iidx] = 0.0;
 878     }
 879
 880     /* Start outer loop over neighborlists */
 881     for(iidx=0; iidx<nri; iidx++)
 882     {
 883         /* Load shift vector for this list */
 884         i_shift_offset   = DIM*shiftidx[iidx];
 885
 886         /* Load limits for loop over neighbors */
 887         j_index_start    = jindex[iidx];
 888         j_index_end      = jindex[iidx+1];
 889
 890         /* Get outer coordinate index */
 891         inr              = iinr[iidx];
 892         i_coord_offset   = DIM*inr;
 893
 894         /* Load i particle coords and add shift vector */
 895         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 896                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 897
 898         fix0             = _mm_setzero_ps();
 899         fiy0             = _mm_setzero_ps();
 900         fiz0             = _mm_setzero_ps();
 901         fix1             = _mm_setzero_ps();
 902         fiy1             = _mm_setzero_ps();
 903         fiz1             = _mm_setzero_ps();
 904         fix2             = _mm_setzero_ps();
 905         fiy2             = _mm_setzero_ps();
 906         fiz2             = _mm_setzero_ps();
 907         fix3             = _mm_setzero_ps();
 908         fiy3             = _mm_setzero_ps();
 909         fiz3             = _mm_setzero_ps();
 910
 911         /* Start inner kernel loop */
 912         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 913         {
 914
 915             /* Get j neighbor index, and coordinate index */
 916             jnrA             = jjnr[jidx];
 917             jnrB             = jjnr[jidx+1];
 918             jnrC             = jjnr[jidx+2];
 919             jnrD             = jjnr[jidx+3];
 920             j_coord_offsetA  = DIM*jnrA;
 921             j_coord_offsetB  = DIM*jnrB;
 922             j_coord_offsetC  = DIM*jnrC;
 923             j_coord_offsetD  = DIM*jnrD;
 924
 925             /* load j atom coordinates */
 926             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 927                                               x+j_coord_offsetC,x+j_coord_offsetD,
 928                                               &jx0,&jy0,&jz0);
 929
 930             /* Calculate displacement vector */
 931             dx00             = _mm_sub_ps(ix0,jx0);
 932             dy00             = _mm_sub_ps(iy0,jy0);
 933             dz00             = _mm_sub_ps(iz0,jz0);
 934             dx10             = _mm_sub_ps(ix1,jx0);
 935             dy10             = _mm_sub_ps(iy1,jy0);
 936             dz10             = _mm_sub_ps(iz1,jz0);
 937             dx20             = _mm_sub_ps(ix2,jx0);
 938             dy20             = _mm_sub_ps(iy2,jy0);
 939             dz20             = _mm_sub_ps(iz2,jz0);
 940             dx30             = _mm_sub_ps(ix3,jx0);
 941             dy30             = _mm_sub_ps(iy3,jy0);
 942             dz30             = _mm_sub_ps(iz3,jz0);
 943
 944             /* Calculate squared distance and things based on it */
 945             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 946             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 947             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 948             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 949
 950             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 951             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 952             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 953             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 954
 955             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 956             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 957             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 958             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 959
 960             /* Load parameters for j particles */
 961             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 962                                                               charge+jnrC+0,charge+jnrD+0);
 963             vdwjidx0A        = 2*vdwtype[jnrA+0];
 964             vdwjidx0B        = 2*vdwtype[jnrB+0];
 965             vdwjidx0C        = 2*vdwtype[jnrC+0];
 966             vdwjidx0D        = 2*vdwtype[jnrD+0];
 967
 968             fjx0             = _mm_setzero_ps();
 969             fjy0             = _mm_setzero_ps();
 970             fjz0             = _mm_setzero_ps();
 971
 972             /**************************
 973              * CALCULATE INTERACTIONS *
 974              **************************/
 975
 976             r00              = _mm_mul_ps(rsq00,rinv00);
 977
 978             /* Compute parameters for interactions between i and j atoms */
 979             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 980                                          vdwparam+vdwioffset0+vdwjidx0B,
 981                                          vdwparam+vdwioffset0+vdwjidx0C,
 982                                          vdwparam+vdwioffset0+vdwjidx0D,
 983                                          &c6_00,&c12_00);
 984             c6grid_00       = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
 985                                                                vdwgridparam+vdwioffset0+vdwjidx0B,
 986                                                                vdwgridparam+vdwioffset0+vdwjidx0C,
 987                                                                vdwgridparam+vdwioffset0+vdwjidx0D);
 988
 989             /* Analytical LJ-PME */
 990             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 991             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
 992             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
 993             exponent         = gmx_simd_exp_r(ewcljrsq);
 994             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 995             poly             = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 996             /* f6A = 6 * C6grid * (1 - poly) */
 997             f6A              = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
 998             /* f6B = C6grid * exponent * beta^6 */
 999             f6B              = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1000             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1001             fvdw              = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1002
1003             fscal            = fvdw;
1004
1005             /* Calculate temporary vectorial force */
1006             tx               = _mm_mul_ps(fscal,dx00);
1007             ty               = _mm_mul_ps(fscal,dy00);
1008             tz               = _mm_mul_ps(fscal,dz00);
1009
1010             /* Update vectorial force */
1011             fix0             = _mm_add_ps(fix0,tx);
1012             fiy0             = _mm_add_ps(fiy0,ty);
1013             fiz0             = _mm_add_ps(fiz0,tz);
1014
1015             fjx0             = _mm_add_ps(fjx0,tx);
1016             fjy0             = _mm_add_ps(fjy0,ty);
1017             fjz0             = _mm_add_ps(fjz0,tz);
1018
1019             /**************************
1020              * CALCULATE INTERACTIONS *
1021              **************************/
1022
1023             r10              = _mm_mul_ps(rsq10,rinv10);
1024
1025             /* Compute parameters for interactions between i and j atoms */
1026             qq10             = _mm_mul_ps(iq1,jq0);
1027
1028             /* EWALD ELECTROSTATICS */
1029
1030             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1031             ewrt             = _mm_mul_ps(r10,ewtabscale);
1032             ewitab           = _mm_cvttps_epi32(ewrt);
1033             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1034             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1035                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1036                                          &ewtabF,&ewtabFn);
1037             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1038             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1039
1040             fscal            = felec;
1041
1042             /* Calculate temporary vectorial force */
1043             tx               = _mm_mul_ps(fscal,dx10);
1044             ty               = _mm_mul_ps(fscal,dy10);
1045             tz               = _mm_mul_ps(fscal,dz10);
1046
1047             /* Update vectorial force */
1048             fix1             = _mm_add_ps(fix1,tx);
1049             fiy1             = _mm_add_ps(fiy1,ty);
1050             fiz1             = _mm_add_ps(fiz1,tz);
1051
1052             fjx0             = _mm_add_ps(fjx0,tx);
1053             fjy0             = _mm_add_ps(fjy0,ty);
1054             fjz0             = _mm_add_ps(fjz0,tz);
1055
1056             /**************************
1057              * CALCULATE INTERACTIONS *
1058              **************************/
1059
1060             r20              = _mm_mul_ps(rsq20,rinv20);
1061
1062             /* Compute parameters for interactions between i and j atoms */
1063             qq20             = _mm_mul_ps(iq2,jq0);
1064
1065             /* EWALD ELECTROSTATICS */
1066
1067             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1068             ewrt             = _mm_mul_ps(r20,ewtabscale);
1069             ewitab           = _mm_cvttps_epi32(ewrt);
1070             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1071             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1072                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1073                                          &ewtabF,&ewtabFn);
1074             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1075             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1076
1077             fscal            = felec;
1078
1079             /* Calculate temporary vectorial force */
1080             tx               = _mm_mul_ps(fscal,dx20);
1081             ty               = _mm_mul_ps(fscal,dy20);
1082             tz               = _mm_mul_ps(fscal,dz20);
1083
1084             /* Update vectorial force */
1085             fix2             = _mm_add_ps(fix2,tx);
1086             fiy2             = _mm_add_ps(fiy2,ty);
1087             fiz2             = _mm_add_ps(fiz2,tz);
1088
1089             fjx0             = _mm_add_ps(fjx0,tx);
1090             fjy0             = _mm_add_ps(fjy0,ty);
1091             fjz0             = _mm_add_ps(fjz0,tz);
1092
1093             /**************************
1094              * CALCULATE INTERACTIONS *
1095              **************************/
1096
1097             r30              = _mm_mul_ps(rsq30,rinv30);
1098
1099             /* Compute parameters for interactions between i and j atoms */
1100             qq30             = _mm_mul_ps(iq3,jq0);
1101
1102             /* EWALD ELECTROSTATICS */
1103
1104             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1105             ewrt             = _mm_mul_ps(r30,ewtabscale);
1106             ewitab           = _mm_cvttps_epi32(ewrt);
1107             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1108             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1109                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1110                                          &ewtabF,&ewtabFn);
1111             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1112             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1113
1114             fscal            = felec;
1115
1116             /* Calculate temporary vectorial force */
1117             tx               = _mm_mul_ps(fscal,dx30);
1118             ty               = _mm_mul_ps(fscal,dy30);
1119             tz               = _mm_mul_ps(fscal,dz30);
1120
1121             /* Update vectorial force */
1122             fix3             = _mm_add_ps(fix3,tx);
1123             fiy3             = _mm_add_ps(fiy3,ty);
1124             fiz3             = _mm_add_ps(fiz3,tz);
1125
1126             fjx0             = _mm_add_ps(fjx0,tx);
1127             fjy0             = _mm_add_ps(fjy0,ty);
1128             fjz0             = _mm_add_ps(fjz0,tz);
1129
1130             fjptrA             = f+j_coord_offsetA;
1131             fjptrB             = f+j_coord_offsetB;
1132             fjptrC             = f+j_coord_offsetC;
1133             fjptrD             = f+j_coord_offsetD;
1134
1135             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1136
1137             /* Inner loop uses 154 flops */
1138         }
1139
1140         if(jidx<j_index_end)
1141         {
1142
1143             /* Get j neighbor index, and coordinate index */
1144             jnrlistA         = jjnr[jidx];
1145             jnrlistB         = jjnr[jidx+1];
1146             jnrlistC         = jjnr[jidx+2];
1147             jnrlistD         = jjnr[jidx+3];
1148             /* Sign of each element will be negative for non-real atoms.
1149              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1150              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1151              */
1152             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1153             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1154             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1155             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1156             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1157             j_coord_offsetA  = DIM*jnrA;
1158             j_coord_offsetB  = DIM*jnrB;
1159             j_coord_offsetC  = DIM*jnrC;
1160             j_coord_offsetD  = DIM*jnrD;
1161
1162             /* load j atom coordinates */
1163             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1164                                               x+j_coord_offsetC,x+j_coord_offsetD,
1165                                               &jx0,&jy0,&jz0);
1166
1167             /* Calculate displacement vector */
1168             dx00             = _mm_sub_ps(ix0,jx0);
1169             dy00             = _mm_sub_ps(iy0,jy0);
1170             dz00             = _mm_sub_ps(iz0,jz0);
1171             dx10             = _mm_sub_ps(ix1,jx0);
1172             dy10             = _mm_sub_ps(iy1,jy0);
1173             dz10             = _mm_sub_ps(iz1,jz0);
1174             dx20             = _mm_sub_ps(ix2,jx0);
1175             dy20             = _mm_sub_ps(iy2,jy0);
1176             dz20             = _mm_sub_ps(iz2,jz0);
1177             dx30             = _mm_sub_ps(ix3,jx0);
1178             dy30             = _mm_sub_ps(iy3,jy0);
1179             dz30             = _mm_sub_ps(iz3,jz0);
1180
1181             /* Calculate squared distance and things based on it */
1182             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1183             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1184             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1185             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1186
1187             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1188             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1189             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1190             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1191
1192             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1193             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1194             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1195             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1196
1197             /* Load parameters for j particles */
1198             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1199                                                               charge+jnrC+0,charge+jnrD+0);
1200             vdwjidx0A        = 2*vdwtype[jnrA+0];
1201             vdwjidx0B        = 2*vdwtype[jnrB+0];
1202             vdwjidx0C        = 2*vdwtype[jnrC+0];
1203             vdwjidx0D        = 2*vdwtype[jnrD+0];
1204
1205             fjx0             = _mm_setzero_ps();
1206             fjy0             = _mm_setzero_ps();
1207             fjz0             = _mm_setzero_ps();
1208
1209             /**************************
1210              * CALCULATE INTERACTIONS *
1211              **************************/
1212
1213             r00              = _mm_mul_ps(rsq00,rinv00);
1214             r00              = _mm_andnot_ps(dummy_mask,r00);
1215
1216             /* Compute parameters for interactions between i and j atoms */
1217             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1218                                          vdwparam+vdwioffset0+vdwjidx0B,
1219                                          vdwparam+vdwioffset0+vdwjidx0C,
1220                                          vdwparam+vdwioffset0+vdwjidx0D,
1221                                          &c6_00,&c12_00);
1222             c6grid_00       = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
1223                                                                vdwgridparam+vdwioffset0+vdwjidx0B,
1224                                                                vdwgridparam+vdwioffset0+vdwjidx0C,
1225                                                                vdwgridparam+vdwioffset0+vdwjidx0D);
1226
1227             /* Analytical LJ-PME */
1228             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1229             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
1230             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1231             exponent         = gmx_simd_exp_r(ewcljrsq);
1232             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1233             poly             = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1234             /* f6A = 6 * C6grid * (1 - poly) */
1235             f6A              = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1236             /* f6B = C6grid * exponent * beta^6 */
1237             f6B              = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1238             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1239             fvdw              = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1240
1241             fscal            = fvdw;
1242
1243             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1244
1245             /* Calculate temporary vectorial force */
1246             tx               = _mm_mul_ps(fscal,dx00);
1247             ty               = _mm_mul_ps(fscal,dy00);
1248             tz               = _mm_mul_ps(fscal,dz00);
1249
1250             /* Update vectorial force */
1251             fix0             = _mm_add_ps(fix0,tx);
1252             fiy0             = _mm_add_ps(fiy0,ty);
1253             fiz0             = _mm_add_ps(fiz0,tz);
1254
1255             fjx0             = _mm_add_ps(fjx0,tx);
1256             fjy0             = _mm_add_ps(fjy0,ty);
1257             fjz0             = _mm_add_ps(fjz0,tz);
1258
1259             /**************************
1260              * CALCULATE INTERACTIONS *
1261              **************************/
1262
1263             r10              = _mm_mul_ps(rsq10,rinv10);
1264             r10              = _mm_andnot_ps(dummy_mask,r10);
1265
1266             /* Compute parameters for interactions between i and j atoms */
1267             qq10             = _mm_mul_ps(iq1,jq0);
1268
1269             /* EWALD ELECTROSTATICS */
1270
1271             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1272             ewrt             = _mm_mul_ps(r10,ewtabscale);
1273             ewitab           = _mm_cvttps_epi32(ewrt);
1274             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1275             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1276                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1277                                          &ewtabF,&ewtabFn);
1278             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1279             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1280
1281             fscal            = felec;
1282
1283             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1284
1285             /* Calculate temporary vectorial force */
1286             tx               = _mm_mul_ps(fscal,dx10);
1287             ty               = _mm_mul_ps(fscal,dy10);
1288             tz               = _mm_mul_ps(fscal,dz10);
1289
1290             /* Update vectorial force */
1291             fix1             = _mm_add_ps(fix1,tx);
1292             fiy1             = _mm_add_ps(fiy1,ty);
1293             fiz1             = _mm_add_ps(fiz1,tz);
1294
1295             fjx0             = _mm_add_ps(fjx0,tx);
1296             fjy0             = _mm_add_ps(fjy0,ty);
1297             fjz0             = _mm_add_ps(fjz0,tz);
1298
1299             /**************************
1300              * CALCULATE INTERACTIONS *
1301              **************************/
1302
1303             r20              = _mm_mul_ps(rsq20,rinv20);
1304             r20              = _mm_andnot_ps(dummy_mask,r20);
1305
1306             /* Compute parameters for interactions between i and j atoms */
1307             qq20             = _mm_mul_ps(iq2,jq0);
1308
1309             /* EWALD ELECTROSTATICS */
1310
1311             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1312             ewrt             = _mm_mul_ps(r20,ewtabscale);
1313             ewitab           = _mm_cvttps_epi32(ewrt);
1314             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1315             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1316                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1317                                          &ewtabF,&ewtabFn);
1318             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1319             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1320
1321             fscal            = felec;
1322
1323             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1324
1325             /* Calculate temporary vectorial force */
1326             tx               = _mm_mul_ps(fscal,dx20);
1327             ty               = _mm_mul_ps(fscal,dy20);
1328             tz               = _mm_mul_ps(fscal,dz20);
1329
1330             /* Update vectorial force */
1331             fix2             = _mm_add_ps(fix2,tx);
1332             fiy2             = _mm_add_ps(fiy2,ty);
1333             fiz2             = _mm_add_ps(fiz2,tz);
1334
1335             fjx0             = _mm_add_ps(fjx0,tx);
1336             fjy0             = _mm_add_ps(fjy0,ty);
1337             fjz0             = _mm_add_ps(fjz0,tz);
1338
1339             /**************************
1340              * CALCULATE INTERACTIONS *
1341              **************************/
1342
1343             r30              = _mm_mul_ps(rsq30,rinv30);
1344             r30              = _mm_andnot_ps(dummy_mask,r30);
1345
1346             /* Compute parameters for interactions between i and j atoms */
1347             qq30             = _mm_mul_ps(iq3,jq0);
1348
1349             /* EWALD ELECTROSTATICS */
1350
1351             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1352             ewrt             = _mm_mul_ps(r30,ewtabscale);
1353             ewitab           = _mm_cvttps_epi32(ewrt);
1354             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1355             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1356                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1357                                          &ewtabF,&ewtabFn);
1358             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1359             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1360
1361             fscal            = felec;
1362
1363             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1364
1365             /* Calculate temporary vectorial force */
1366             tx               = _mm_mul_ps(fscal,dx30);
1367             ty               = _mm_mul_ps(fscal,dy30);
1368             tz               = _mm_mul_ps(fscal,dz30);
1369
1370             /* Update vectorial force */
1371             fix3             = _mm_add_ps(fix3,tx);
1372             fiy3             = _mm_add_ps(fiy3,ty);
1373             fiz3             = _mm_add_ps(fiz3,tz);
1374
1375             fjx0             = _mm_add_ps(fjx0,tx);
1376             fjy0             = _mm_add_ps(fjy0,ty);
1377             fjz0             = _mm_add_ps(fjz0,tz);
1378
1379             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1380             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1381             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1382             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1383
1384             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1385
1386             /* Inner loop uses 158 flops */
1387         }
1388
1389         /* End of innermost loop */
1390
1391         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1392                                               f+i_coord_offset,fshift+i_shift_offset);
1393
1394         /* Increment number of inner iterations */
1395         inneriter                  += j_index_end - j_index_start;
1396
1397         /* Outer loop uses 24 flops */
1398     }
1399
1400     /* Increment number of outer iterations */
1401     outeriter        += nri;
1402
1403     /* Update outer/inner flops */
1404
1405     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*158);
1406 }