src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEw_VdwLJ_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  *
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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_VdwLJ_GeomW4P1_VF_sse2_single
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_sse2_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwioffset3;
  90     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  96     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  97     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  98     real             *charge;
  99     int              nvdwtype;
 100     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 101     int              *vdwtype;
 102     real             *vdwparam;
 103     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 104     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 105     __m128i          ewitab;
 106     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 107     real             *ewtab;
 108     __m128           dummy_mask,cutoff_mask;
 109     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 110     __m128           one     = _mm_set1_ps(1.0);
 111     __m128           two     = _mm_set1_ps(2.0);
 112     x                = xx[0];
 113     f                = ff[0];
 114
 115     nri              = nlist->nri;
 116     iinr             = nlist->iinr;
 117     jindex           = nlist->jindex;
 118     jjnr             = nlist->jjnr;
 119     shiftidx         = nlist->shift;
 120     gid              = nlist->gid;
 121     shiftvec         = fr->shift_vec[0];
 122     fshift           = fr->fshift[0];
 123     facel            = _mm_set1_ps(fr->epsfac);
 124     charge           = mdatoms->chargeA;
 125     nvdwtype         = fr->ntype;
 126     vdwparam         = fr->nbfp;
 127     vdwtype          = mdatoms->typeA;
 128
 129     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 130     ewtab            = fr->ic->tabq_coul_FDV0;
 131     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 132     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 133
 134     /* Setup water-specific parameters */
 135     inr              = nlist->iinr[0];
 136     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 137     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 138     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 139     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 140
 141     /* Avoid stupid compiler warnings */
 142     jnrA = jnrB = jnrC = jnrD = 0;
 143     j_coord_offsetA = 0;
 144     j_coord_offsetB = 0;
 145     j_coord_offsetC = 0;
 146     j_coord_offsetD = 0;
 147
 148     outeriter        = 0;
 149     inneriter        = 0;
 150
 151     for(iidx=0;iidx<4*DIM;iidx++)
 152     {
 153         scratch[iidx] = 0.0;
 154     }
 155
 156     /* Start outer loop over neighborlists */
 157     for(iidx=0; iidx<nri; iidx++)
 158     {
 159         /* Load shift vector for this list */
 160         i_shift_offset   = DIM*shiftidx[iidx];
 161
 162         /* Load limits for loop over neighbors */
 163         j_index_start    = jindex[iidx];
 164         j_index_end      = jindex[iidx+1];
 165
 166         /* Get outer coordinate index */
 167         inr              = iinr[iidx];
 168         i_coord_offset   = DIM*inr;
 169
 170         /* Load i particle coords and add shift vector */
 171         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 172                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 173
 174         fix0             = _mm_setzero_ps();
 175         fiy0             = _mm_setzero_ps();
 176         fiz0             = _mm_setzero_ps();
 177         fix1             = _mm_setzero_ps();
 178         fiy1             = _mm_setzero_ps();
 179         fiz1             = _mm_setzero_ps();
 180         fix2             = _mm_setzero_ps();
 181         fiy2             = _mm_setzero_ps();
 182         fiz2             = _mm_setzero_ps();
 183         fix3             = _mm_setzero_ps();
 184         fiy3             = _mm_setzero_ps();
 185         fiz3             = _mm_setzero_ps();
 186
 187         /* Reset potential sums */
 188         velecsum         = _mm_setzero_ps();
 189         vvdwsum          = _mm_setzero_ps();
 190
 191         /* Start inner kernel loop */
 192         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 193         {
 194
 195             /* Get j neighbor index, and coordinate index */
 196             jnrA             = jjnr[jidx];
 197             jnrB             = jjnr[jidx+1];
 198             jnrC             = jjnr[jidx+2];
 199             jnrD             = jjnr[jidx+3];
 200             j_coord_offsetA  = DIM*jnrA;
 201             j_coord_offsetB  = DIM*jnrB;
 202             j_coord_offsetC  = DIM*jnrC;
 203             j_coord_offsetD  = DIM*jnrD;
 204
 205             /* load j atom coordinates */
 206             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 207                                               x+j_coord_offsetC,x+j_coord_offsetD,
 208                                               &jx0,&jy0,&jz0);
 209
 210             /* Calculate displacement vector */
 211             dx00             = _mm_sub_ps(ix0,jx0);
 212             dy00             = _mm_sub_ps(iy0,jy0);
 213             dz00             = _mm_sub_ps(iz0,jz0);
 214             dx10             = _mm_sub_ps(ix1,jx0);
 215             dy10             = _mm_sub_ps(iy1,jy0);
 216             dz10             = _mm_sub_ps(iz1,jz0);
 217             dx20             = _mm_sub_ps(ix2,jx0);
 218             dy20             = _mm_sub_ps(iy2,jy0);
 219             dz20             = _mm_sub_ps(iz2,jz0);
 220             dx30             = _mm_sub_ps(ix3,jx0);
 221             dy30             = _mm_sub_ps(iy3,jy0);
 222             dz30             = _mm_sub_ps(iz3,jz0);
 223
 224             /* Calculate squared distance and things based on it */
 225             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 226             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 227             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 228             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 229
 230             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 231             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 232             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 233
 234             rinvsq00         = gmx_mm_inv_ps(rsq00);
 235             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 236             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 237             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 238
 239             /* Load parameters for j particles */
 240             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 241                                                               charge+jnrC+0,charge+jnrD+0);
 242             vdwjidx0A        = 2*vdwtype[jnrA+0];
 243             vdwjidx0B        = 2*vdwtype[jnrB+0];
 244             vdwjidx0C        = 2*vdwtype[jnrC+0];
 245             vdwjidx0D        = 2*vdwtype[jnrD+0];
 246
 247             fjx0             = _mm_setzero_ps();
 248             fjy0             = _mm_setzero_ps();
 249             fjz0             = _mm_setzero_ps();
 250
 251             /**************************
 252              * CALCULATE INTERACTIONS *
 253              **************************/
 254
 255             /* Compute parameters for interactions between i and j atoms */
 256             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 257                                          vdwparam+vdwioffset0+vdwjidx0B,
 258                                          vdwparam+vdwioffset0+vdwjidx0C,
 259                                          vdwparam+vdwioffset0+vdwjidx0D,
 260                                          &c6_00,&c12_00);
 261
 262             /* LENNARD-JONES DISPERSION/REPULSION */
 263
 264             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 265             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 266             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 267             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 268             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 269
 270             /* Update potential sum for this i atom from the interaction with this j atom. */
 271             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 272
 273             fscal            = fvdw;
 274
 275             /* Calculate temporary vectorial force */
 276             tx               = _mm_mul_ps(fscal,dx00);
 277             ty               = _mm_mul_ps(fscal,dy00);
 278             tz               = _mm_mul_ps(fscal,dz00);
 279
 280             /* Update vectorial force */
 281             fix0             = _mm_add_ps(fix0,tx);
 282             fiy0             = _mm_add_ps(fiy0,ty);
 283             fiz0             = _mm_add_ps(fiz0,tz);
 284
 285             fjx0             = _mm_add_ps(fjx0,tx);
 286             fjy0             = _mm_add_ps(fjy0,ty);
 287             fjz0             = _mm_add_ps(fjz0,tz);
 288
 289             /**************************
 290              * CALCULATE INTERACTIONS *
 291              **************************/
 292
 293             r10              = _mm_mul_ps(rsq10,rinv10);
 294
 295             /* Compute parameters for interactions between i and j atoms */
 296             qq10             = _mm_mul_ps(iq1,jq0);
 297
 298             /* EWALD ELECTROSTATICS */
 299
 300             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 301             ewrt             = _mm_mul_ps(r10,ewtabscale);
 302             ewitab           = _mm_cvttps_epi32(ewrt);
 303             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 304             ewitab           = _mm_slli_epi32(ewitab,2);
 305             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 306             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 307             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 308             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 309             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 310             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 311             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 312             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 313             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 314
 315             /* Update potential sum for this i atom from the interaction with this j atom. */
 316             velecsum         = _mm_add_ps(velecsum,velec);
 317
 318             fscal            = felec;
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = _mm_mul_ps(fscal,dx10);
 322             ty               = _mm_mul_ps(fscal,dy10);
 323             tz               = _mm_mul_ps(fscal,dz10);
 324
 325             /* Update vectorial force */
 326             fix1             = _mm_add_ps(fix1,tx);
 327             fiy1             = _mm_add_ps(fiy1,ty);
 328             fiz1             = _mm_add_ps(fiz1,tz);
 329
 330             fjx0             = _mm_add_ps(fjx0,tx);
 331             fjy0             = _mm_add_ps(fjy0,ty);
 332             fjz0             = _mm_add_ps(fjz0,tz);
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             r20              = _mm_mul_ps(rsq20,rinv20);
 339
 340             /* Compute parameters for interactions between i and j atoms */
 341             qq20             = _mm_mul_ps(iq2,jq0);
 342
 343             /* EWALD ELECTROSTATICS */
 344
 345             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 346             ewrt             = _mm_mul_ps(r20,ewtabscale);
 347             ewitab           = _mm_cvttps_epi32(ewrt);
 348             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 349             ewitab           = _mm_slli_epi32(ewitab,2);
 350             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 351             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 352             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 353             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 354             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 355             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 356             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 357             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 358             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 359
 360             /* Update potential sum for this i atom from the interaction with this j atom. */
 361             velecsum         = _mm_add_ps(velecsum,velec);
 362
 363             fscal            = felec;
 364
 365             /* Calculate temporary vectorial force */
 366             tx               = _mm_mul_ps(fscal,dx20);
 367             ty               = _mm_mul_ps(fscal,dy20);
 368             tz               = _mm_mul_ps(fscal,dz20);
 369
 370             /* Update vectorial force */
 371             fix2             = _mm_add_ps(fix2,tx);
 372             fiy2             = _mm_add_ps(fiy2,ty);
 373             fiz2             = _mm_add_ps(fiz2,tz);
 374
 375             fjx0             = _mm_add_ps(fjx0,tx);
 376             fjy0             = _mm_add_ps(fjy0,ty);
 377             fjz0             = _mm_add_ps(fjz0,tz);
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             r30              = _mm_mul_ps(rsq30,rinv30);
 384
 385             /* Compute parameters for interactions between i and j atoms */
 386             qq30             = _mm_mul_ps(iq3,jq0);
 387
 388             /* EWALD ELECTROSTATICS */
 389
 390             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 391             ewrt             = _mm_mul_ps(r30,ewtabscale);
 392             ewitab           = _mm_cvttps_epi32(ewrt);
 393             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 394             ewitab           = _mm_slli_epi32(ewitab,2);
 395             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 396             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 397             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 398             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 399             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 400             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 401             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 402             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 403             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 404
 405             /* Update potential sum for this i atom from the interaction with this j atom. */
 406             velecsum         = _mm_add_ps(velecsum,velec);
 407
 408             fscal            = felec;
 409
 410             /* Calculate temporary vectorial force */
 411             tx               = _mm_mul_ps(fscal,dx30);
 412             ty               = _mm_mul_ps(fscal,dy30);
 413             tz               = _mm_mul_ps(fscal,dz30);
 414
 415             /* Update vectorial force */
 416             fix3             = _mm_add_ps(fix3,tx);
 417             fiy3             = _mm_add_ps(fiy3,ty);
 418             fiz3             = _mm_add_ps(fiz3,tz);
 419
 420             fjx0             = _mm_add_ps(fjx0,tx);
 421             fjy0             = _mm_add_ps(fjy0,ty);
 422             fjz0             = _mm_add_ps(fjz0,tz);
 423
 424             fjptrA             = f+j_coord_offsetA;
 425             fjptrB             = f+j_coord_offsetB;
 426             fjptrC             = f+j_coord_offsetC;
 427             fjptrD             = f+j_coord_offsetD;
 428
 429             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 430
 431             /* Inner loop uses 155 flops */
 432         }
 433
 434         if(jidx<j_index_end)
 435         {
 436
 437             /* Get j neighbor index, and coordinate index */
 438             jnrlistA         = jjnr[jidx];
 439             jnrlistB         = jjnr[jidx+1];
 440             jnrlistC         = jjnr[jidx+2];
 441             jnrlistD         = jjnr[jidx+3];
 442             /* Sign of each element will be negative for non-real atoms.
 443              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 444              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 445              */
 446             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 447             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 448             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 449             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 450             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 451             j_coord_offsetA  = DIM*jnrA;
 452             j_coord_offsetB  = DIM*jnrB;
 453             j_coord_offsetC  = DIM*jnrC;
 454             j_coord_offsetD  = DIM*jnrD;
 455
 456             /* load j atom coordinates */
 457             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 458                                               x+j_coord_offsetC,x+j_coord_offsetD,
 459                                               &jx0,&jy0,&jz0);
 460
 461             /* Calculate displacement vector */
 462             dx00             = _mm_sub_ps(ix0,jx0);
 463             dy00             = _mm_sub_ps(iy0,jy0);
 464             dz00             = _mm_sub_ps(iz0,jz0);
 465             dx10             = _mm_sub_ps(ix1,jx0);
 466             dy10             = _mm_sub_ps(iy1,jy0);
 467             dz10             = _mm_sub_ps(iz1,jz0);
 468             dx20             = _mm_sub_ps(ix2,jx0);
 469             dy20             = _mm_sub_ps(iy2,jy0);
 470             dz20             = _mm_sub_ps(iz2,jz0);
 471             dx30             = _mm_sub_ps(ix3,jx0);
 472             dy30             = _mm_sub_ps(iy3,jy0);
 473             dz30             = _mm_sub_ps(iz3,jz0);
 474
 475             /* Calculate squared distance and things based on it */
 476             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 477             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 478             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 479             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 480
 481             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 482             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 483             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 484
 485             rinvsq00         = gmx_mm_inv_ps(rsq00);
 486             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 487             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 488             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 489
 490             /* Load parameters for j particles */
 491             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 492                                                               charge+jnrC+0,charge+jnrD+0);
 493             vdwjidx0A        = 2*vdwtype[jnrA+0];
 494             vdwjidx0B        = 2*vdwtype[jnrB+0];
 495             vdwjidx0C        = 2*vdwtype[jnrC+0];
 496             vdwjidx0D        = 2*vdwtype[jnrD+0];
 497
 498             fjx0             = _mm_setzero_ps();
 499             fjy0             = _mm_setzero_ps();
 500             fjz0             = _mm_setzero_ps();
 501
 502             /**************************
 503              * CALCULATE INTERACTIONS *
 504              **************************/
 505
 506             /* Compute parameters for interactions between i and j atoms */
 507             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 508                                          vdwparam+vdwioffset0+vdwjidx0B,
 509                                          vdwparam+vdwioffset0+vdwjidx0C,
 510                                          vdwparam+vdwioffset0+vdwjidx0D,
 511                                          &c6_00,&c12_00);
 512
 513             /* LENNARD-JONES DISPERSION/REPULSION */
 514
 515             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 516             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 517             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 518             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 519             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 520
 521             /* Update potential sum for this i atom from the interaction with this j atom. */
 522             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 523             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 524
 525             fscal            = fvdw;
 526
 527             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 528
 529             /* Calculate temporary vectorial force */
 530             tx               = _mm_mul_ps(fscal,dx00);
 531             ty               = _mm_mul_ps(fscal,dy00);
 532             tz               = _mm_mul_ps(fscal,dz00);
 533
 534             /* Update vectorial force */
 535             fix0             = _mm_add_ps(fix0,tx);
 536             fiy0             = _mm_add_ps(fiy0,ty);
 537             fiz0             = _mm_add_ps(fiz0,tz);
 538
 539             fjx0             = _mm_add_ps(fjx0,tx);
 540             fjy0             = _mm_add_ps(fjy0,ty);
 541             fjz0             = _mm_add_ps(fjz0,tz);
 542
 543             /**************************
 544              * CALCULATE INTERACTIONS *
 545              **************************/
 546
 547             r10              = _mm_mul_ps(rsq10,rinv10);
 548             r10              = _mm_andnot_ps(dummy_mask,r10);
 549
 550             /* Compute parameters for interactions between i and j atoms */
 551             qq10             = _mm_mul_ps(iq1,jq0);
 552
 553             /* EWALD ELECTROSTATICS */
 554
 555             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 556             ewrt             = _mm_mul_ps(r10,ewtabscale);
 557             ewitab           = _mm_cvttps_epi32(ewrt);
 558             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 559             ewitab           = _mm_slli_epi32(ewitab,2);
 560             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 561             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 562             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 563             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 564             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 565             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 566             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 567             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 568             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 569
 570             /* Update potential sum for this i atom from the interaction with this j atom. */
 571             velec            = _mm_andnot_ps(dummy_mask,velec);
 572             velecsum         = _mm_add_ps(velecsum,velec);
 573
 574             fscal            = felec;
 575
 576             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 577
 578             /* Calculate temporary vectorial force */
 579             tx               = _mm_mul_ps(fscal,dx10);
 580             ty               = _mm_mul_ps(fscal,dy10);
 581             tz               = _mm_mul_ps(fscal,dz10);
 582
 583             /* Update vectorial force */
 584             fix1             = _mm_add_ps(fix1,tx);
 585             fiy1             = _mm_add_ps(fiy1,ty);
 586             fiz1             = _mm_add_ps(fiz1,tz);
 587
 588             fjx0             = _mm_add_ps(fjx0,tx);
 589             fjy0             = _mm_add_ps(fjy0,ty);
 590             fjz0             = _mm_add_ps(fjz0,tz);
 591
 592             /**************************
 593              * CALCULATE INTERACTIONS *
 594              **************************/
 595
 596             r20              = _mm_mul_ps(rsq20,rinv20);
 597             r20              = _mm_andnot_ps(dummy_mask,r20);
 598
 599             /* Compute parameters for interactions between i and j atoms */
 600             qq20             = _mm_mul_ps(iq2,jq0);
 601
 602             /* EWALD ELECTROSTATICS */
 603
 604             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 605             ewrt             = _mm_mul_ps(r20,ewtabscale);
 606             ewitab           = _mm_cvttps_epi32(ewrt);
 607             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 608             ewitab           = _mm_slli_epi32(ewitab,2);
 609             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 610             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 611             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 612             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 613             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 614             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 615             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 616             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 617             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 618
 619             /* Update potential sum for this i atom from the interaction with this j atom. */
 620             velec            = _mm_andnot_ps(dummy_mask,velec);
 621             velecsum         = _mm_add_ps(velecsum,velec);
 622
 623             fscal            = felec;
 624
 625             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 626
 627             /* Calculate temporary vectorial force */
 628             tx               = _mm_mul_ps(fscal,dx20);
 629             ty               = _mm_mul_ps(fscal,dy20);
 630             tz               = _mm_mul_ps(fscal,dz20);
 631
 632             /* Update vectorial force */
 633             fix2             = _mm_add_ps(fix2,tx);
 634             fiy2             = _mm_add_ps(fiy2,ty);
 635             fiz2             = _mm_add_ps(fiz2,tz);
 636
 637             fjx0             = _mm_add_ps(fjx0,tx);
 638             fjy0             = _mm_add_ps(fjy0,ty);
 639             fjz0             = _mm_add_ps(fjz0,tz);
 640
 641             /**************************
 642              * CALCULATE INTERACTIONS *
 643              **************************/
 644
 645             r30              = _mm_mul_ps(rsq30,rinv30);
 646             r30              = _mm_andnot_ps(dummy_mask,r30);
 647
 648             /* Compute parameters for interactions between i and j atoms */
 649             qq30             = _mm_mul_ps(iq3,jq0);
 650
 651             /* EWALD ELECTROSTATICS */
 652
 653             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 654             ewrt             = _mm_mul_ps(r30,ewtabscale);
 655             ewitab           = _mm_cvttps_epi32(ewrt);
 656             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 657             ewitab           = _mm_slli_epi32(ewitab,2);
 658             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 659             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 660             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 661             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 662             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 663             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 664             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 665             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 666             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 667
 668             /* Update potential sum for this i atom from the interaction with this j atom. */
 669             velec            = _mm_andnot_ps(dummy_mask,velec);
 670             velecsum         = _mm_add_ps(velecsum,velec);
 671
 672             fscal            = felec;
 673
 674             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 675
 676             /* Calculate temporary vectorial force */
 677             tx               = _mm_mul_ps(fscal,dx30);
 678             ty               = _mm_mul_ps(fscal,dy30);
 679             tz               = _mm_mul_ps(fscal,dz30);
 680
 681             /* Update vectorial force */
 682             fix3             = _mm_add_ps(fix3,tx);
 683             fiy3             = _mm_add_ps(fiy3,ty);
 684             fiz3             = _mm_add_ps(fiz3,tz);
 685
 686             fjx0             = _mm_add_ps(fjx0,tx);
 687             fjy0             = _mm_add_ps(fjy0,ty);
 688             fjz0             = _mm_add_ps(fjz0,tz);
 689
 690             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 691             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 692             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 693             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 694
 695             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 696
 697             /* Inner loop uses 158 flops */
 698         }
 699
 700         /* End of innermost loop */
 701
 702         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 703                                               f+i_coord_offset,fshift+i_shift_offset);
 704
 705         ggid                        = gid[iidx];
 706         /* Update potential energies */
 707         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 708         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 709
 710         /* Increment number of inner iterations */
 711         inneriter                  += j_index_end - j_index_start;
 712
 713         /* Outer loop uses 26 flops */
 714     }
 715
 716     /* Increment number of outer iterations */
 717     outeriter        += nri;
 718
 719     /* Update outer/inner flops */
 720
 721     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*158);
 722 }
 723 /*
 724  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sse2_single
 725  * Electrostatics interaction: Ewald
 726  * VdW interaction:            LennardJones
 727  * Geometry:                   Water4-Particle
 728  * Calculate force/pot:        Force
 729  */
 730 void
 731 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sse2_single
 732                     (t_nblist                    * gmx_restrict       nlist,
 733                      rvec                        * gmx_restrict          xx,
 734                      rvec                        * gmx_restrict          ff,
 735                      t_forcerec                  * gmx_restrict          fr,
 736                      t_mdatoms                   * gmx_restrict     mdatoms,
 737                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 738                      t_nrnb                      * gmx_restrict        nrnb)
 739 {
 740     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 741      * just 0 for non-waters.
 742      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 743      * jnr indices corresponding to data put in the four positions in the SIMD register.
 744      */
 745     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 746     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 747     int              jnrA,jnrB,jnrC,jnrD;
 748     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 749     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 750     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 751     real             rcutoff_scalar;
 752     real             *shiftvec,*fshift,*x,*f;
 753     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 754     real             scratch[4*DIM];
 755     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 756     int              vdwioffset0;
 757     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 758     int              vdwioffset1;
 759     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 760     int              vdwioffset2;
 761     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 762     int              vdwioffset3;
 763     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 764     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 765     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 766     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 767     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 768     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 769     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 770     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 771     real             *charge;
 772     int              nvdwtype;
 773     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 774     int              *vdwtype;
 775     real             *vdwparam;
 776     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 777     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 778     __m128i          ewitab;
 779     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 780     real             *ewtab;
 781     __m128           dummy_mask,cutoff_mask;
 782     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 783     __m128           one     = _mm_set1_ps(1.0);
 784     __m128           two     = _mm_set1_ps(2.0);
 785     x                = xx[0];
 786     f                = ff[0];
 787
 788     nri              = nlist->nri;
 789     iinr             = nlist->iinr;
 790     jindex           = nlist->jindex;
 791     jjnr             = nlist->jjnr;
 792     shiftidx         = nlist->shift;
 793     gid              = nlist->gid;
 794     shiftvec         = fr->shift_vec[0];
 795     fshift           = fr->fshift[0];
 796     facel            = _mm_set1_ps(fr->epsfac);
 797     charge           = mdatoms->chargeA;
 798     nvdwtype         = fr->ntype;
 799     vdwparam         = fr->nbfp;
 800     vdwtype          = mdatoms->typeA;
 801
 802     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 803     ewtab            = fr->ic->tabq_coul_F;
 804     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 805     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 806
 807     /* Setup water-specific parameters */
 808     inr              = nlist->iinr[0];
 809     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 810     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 811     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 812     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 813
 814     /* Avoid stupid compiler warnings */
 815     jnrA = jnrB = jnrC = jnrD = 0;
 816     j_coord_offsetA = 0;
 817     j_coord_offsetB = 0;
 818     j_coord_offsetC = 0;
 819     j_coord_offsetD = 0;
 820
 821     outeriter        = 0;
 822     inneriter        = 0;
 823
 824     for(iidx=0;iidx<4*DIM;iidx++)
 825     {
 826         scratch[iidx] = 0.0;
 827     }
 828
 829     /* Start outer loop over neighborlists */
 830     for(iidx=0; iidx<nri; iidx++)
 831     {
 832         /* Load shift vector for this list */
 833         i_shift_offset   = DIM*shiftidx[iidx];
 834
 835         /* Load limits for loop over neighbors */
 836         j_index_start    = jindex[iidx];
 837         j_index_end      = jindex[iidx+1];
 838
 839         /* Get outer coordinate index */
 840         inr              = iinr[iidx];
 841         i_coord_offset   = DIM*inr;
 842
 843         /* Load i particle coords and add shift vector */
 844         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 845                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 846
 847         fix0             = _mm_setzero_ps();
 848         fiy0             = _mm_setzero_ps();
 849         fiz0             = _mm_setzero_ps();
 850         fix1             = _mm_setzero_ps();
 851         fiy1             = _mm_setzero_ps();
 852         fiz1             = _mm_setzero_ps();
 853         fix2             = _mm_setzero_ps();
 854         fiy2             = _mm_setzero_ps();
 855         fiz2             = _mm_setzero_ps();
 856         fix3             = _mm_setzero_ps();
 857         fiy3             = _mm_setzero_ps();
 858         fiz3             = _mm_setzero_ps();
 859
 860         /* Start inner kernel loop */
 861         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 862         {
 863
 864             /* Get j neighbor index, and coordinate index */
 865             jnrA             = jjnr[jidx];
 866             jnrB             = jjnr[jidx+1];
 867             jnrC             = jjnr[jidx+2];
 868             jnrD             = jjnr[jidx+3];
 869             j_coord_offsetA  = DIM*jnrA;
 870             j_coord_offsetB  = DIM*jnrB;
 871             j_coord_offsetC  = DIM*jnrC;
 872             j_coord_offsetD  = DIM*jnrD;
 873
 874             /* load j atom coordinates */
 875             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 876                                               x+j_coord_offsetC,x+j_coord_offsetD,
 877                                               &jx0,&jy0,&jz0);
 878
 879             /* Calculate displacement vector */
 880             dx00             = _mm_sub_ps(ix0,jx0);
 881             dy00             = _mm_sub_ps(iy0,jy0);
 882             dz00             = _mm_sub_ps(iz0,jz0);
 883             dx10             = _mm_sub_ps(ix1,jx0);
 884             dy10             = _mm_sub_ps(iy1,jy0);
 885             dz10             = _mm_sub_ps(iz1,jz0);
 886             dx20             = _mm_sub_ps(ix2,jx0);
 887             dy20             = _mm_sub_ps(iy2,jy0);
 888             dz20             = _mm_sub_ps(iz2,jz0);
 889             dx30             = _mm_sub_ps(ix3,jx0);
 890             dy30             = _mm_sub_ps(iy3,jy0);
 891             dz30             = _mm_sub_ps(iz3,jz0);
 892
 893             /* Calculate squared distance and things based on it */
 894             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 895             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 896             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 897             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 898
 899             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 900             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 901             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 902
 903             rinvsq00         = gmx_mm_inv_ps(rsq00);
 904             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 905             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 906             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 907
 908             /* Load parameters for j particles */
 909             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 910                                                               charge+jnrC+0,charge+jnrD+0);
 911             vdwjidx0A        = 2*vdwtype[jnrA+0];
 912             vdwjidx0B        = 2*vdwtype[jnrB+0];
 913             vdwjidx0C        = 2*vdwtype[jnrC+0];
 914             vdwjidx0D        = 2*vdwtype[jnrD+0];
 915
 916             fjx0             = _mm_setzero_ps();
 917             fjy0             = _mm_setzero_ps();
 918             fjz0             = _mm_setzero_ps();
 919
 920             /**************************
 921              * CALCULATE INTERACTIONS *
 922              **************************/
 923
 924             /* Compute parameters for interactions between i and j atoms */
 925             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 926                                          vdwparam+vdwioffset0+vdwjidx0B,
 927                                          vdwparam+vdwioffset0+vdwjidx0C,
 928                                          vdwparam+vdwioffset0+vdwjidx0D,
 929                                          &c6_00,&c12_00);
 930
 931             /* LENNARD-JONES DISPERSION/REPULSION */
 932
 933             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 934             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 935
 936             fscal            = fvdw;
 937
 938             /* Calculate temporary vectorial force */
 939             tx               = _mm_mul_ps(fscal,dx00);
 940             ty               = _mm_mul_ps(fscal,dy00);
 941             tz               = _mm_mul_ps(fscal,dz00);
 942
 943             /* Update vectorial force */
 944             fix0             = _mm_add_ps(fix0,tx);
 945             fiy0             = _mm_add_ps(fiy0,ty);
 946             fiz0             = _mm_add_ps(fiz0,tz);
 947
 948             fjx0             = _mm_add_ps(fjx0,tx);
 949             fjy0             = _mm_add_ps(fjy0,ty);
 950             fjz0             = _mm_add_ps(fjz0,tz);
 951
 952             /**************************
 953              * CALCULATE INTERACTIONS *
 954              **************************/
 955
 956             r10              = _mm_mul_ps(rsq10,rinv10);
 957
 958             /* Compute parameters for interactions between i and j atoms */
 959             qq10             = _mm_mul_ps(iq1,jq0);
 960
 961             /* EWALD ELECTROSTATICS */
 962
 963             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 964             ewrt             = _mm_mul_ps(r10,ewtabscale);
 965             ewitab           = _mm_cvttps_epi32(ewrt);
 966             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 967             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 968                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
 969                                          &ewtabF,&ewtabFn);
 970             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 971             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 972
 973             fscal            = felec;
 974
 975             /* Calculate temporary vectorial force */
 976             tx               = _mm_mul_ps(fscal,dx10);
 977             ty               = _mm_mul_ps(fscal,dy10);
 978             tz               = _mm_mul_ps(fscal,dz10);
 979
 980             /* Update vectorial force */
 981             fix1             = _mm_add_ps(fix1,tx);
 982             fiy1             = _mm_add_ps(fiy1,ty);
 983             fiz1             = _mm_add_ps(fiz1,tz);
 984
 985             fjx0             = _mm_add_ps(fjx0,tx);
 986             fjy0             = _mm_add_ps(fjy0,ty);
 987             fjz0             = _mm_add_ps(fjz0,tz);
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             r20              = _mm_mul_ps(rsq20,rinv20);
 994
 995             /* Compute parameters for interactions between i and j atoms */
 996             qq20             = _mm_mul_ps(iq2,jq0);
 997
 998             /* EWALD ELECTROSTATICS */
 999
1000             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1001             ewrt             = _mm_mul_ps(r20,ewtabscale);
1002             ewitab           = _mm_cvttps_epi32(ewrt);
1003             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1004             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1005                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1006                                          &ewtabF,&ewtabFn);
1007             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1008             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1009
1010             fscal            = felec;
1011
1012             /* Calculate temporary vectorial force */
1013             tx               = _mm_mul_ps(fscal,dx20);
1014             ty               = _mm_mul_ps(fscal,dy20);
1015             tz               = _mm_mul_ps(fscal,dz20);
1016
1017             /* Update vectorial force */
1018             fix2             = _mm_add_ps(fix2,tx);
1019             fiy2             = _mm_add_ps(fiy2,ty);
1020             fiz2             = _mm_add_ps(fiz2,tz);
1021
1022             fjx0             = _mm_add_ps(fjx0,tx);
1023             fjy0             = _mm_add_ps(fjy0,ty);
1024             fjz0             = _mm_add_ps(fjz0,tz);
1025
1026             /**************************
1027              * CALCULATE INTERACTIONS *
1028              **************************/
1029
1030             r30              = _mm_mul_ps(rsq30,rinv30);
1031
1032             /* Compute parameters for interactions between i and j atoms */
1033             qq30             = _mm_mul_ps(iq3,jq0);
1034
1035             /* EWALD ELECTROSTATICS */
1036
1037             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1038             ewrt             = _mm_mul_ps(r30,ewtabscale);
1039             ewitab           = _mm_cvttps_epi32(ewrt);
1040             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1041             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1042                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1043                                          &ewtabF,&ewtabFn);
1044             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1045             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1046
1047             fscal            = felec;
1048
1049             /* Calculate temporary vectorial force */
1050             tx               = _mm_mul_ps(fscal,dx30);
1051             ty               = _mm_mul_ps(fscal,dy30);
1052             tz               = _mm_mul_ps(fscal,dz30);
1053
1054             /* Update vectorial force */
1055             fix3             = _mm_add_ps(fix3,tx);
1056             fiy3             = _mm_add_ps(fiy3,ty);
1057             fiz3             = _mm_add_ps(fiz3,tz);
1058
1059             fjx0             = _mm_add_ps(fjx0,tx);
1060             fjy0             = _mm_add_ps(fjy0,ty);
1061             fjz0             = _mm_add_ps(fjz0,tz);
1062
1063             fjptrA             = f+j_coord_offsetA;
1064             fjptrB             = f+j_coord_offsetB;
1065             fjptrC             = f+j_coord_offsetC;
1066             fjptrD             = f+j_coord_offsetD;
1067
1068             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1069
1070             /* Inner loop uses 135 flops */
1071         }
1072
1073         if(jidx<j_index_end)
1074         {
1075
1076             /* Get j neighbor index, and coordinate index */
1077             jnrlistA         = jjnr[jidx];
1078             jnrlistB         = jjnr[jidx+1];
1079             jnrlistC         = jjnr[jidx+2];
1080             jnrlistD         = jjnr[jidx+3];
1081             /* Sign of each element will be negative for non-real atoms.
1082              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1083              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1084              */
1085             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1086             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1087             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1088             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1089             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1090             j_coord_offsetA  = DIM*jnrA;
1091             j_coord_offsetB  = DIM*jnrB;
1092             j_coord_offsetC  = DIM*jnrC;
1093             j_coord_offsetD  = DIM*jnrD;
1094
1095             /* load j atom coordinates */
1096             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1097                                               x+j_coord_offsetC,x+j_coord_offsetD,
1098                                               &jx0,&jy0,&jz0);
1099
1100             /* Calculate displacement vector */
1101             dx00             = _mm_sub_ps(ix0,jx0);
1102             dy00             = _mm_sub_ps(iy0,jy0);
1103             dz00             = _mm_sub_ps(iz0,jz0);
1104             dx10             = _mm_sub_ps(ix1,jx0);
1105             dy10             = _mm_sub_ps(iy1,jy0);
1106             dz10             = _mm_sub_ps(iz1,jz0);
1107             dx20             = _mm_sub_ps(ix2,jx0);
1108             dy20             = _mm_sub_ps(iy2,jy0);
1109             dz20             = _mm_sub_ps(iz2,jz0);
1110             dx30             = _mm_sub_ps(ix3,jx0);
1111             dy30             = _mm_sub_ps(iy3,jy0);
1112             dz30             = _mm_sub_ps(iz3,jz0);
1113
1114             /* Calculate squared distance and things based on it */
1115             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1116             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1117             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1118             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1119
1120             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1121             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1122             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1123
1124             rinvsq00         = gmx_mm_inv_ps(rsq00);
1125             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1126             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1127             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1128
1129             /* Load parameters for j particles */
1130             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1131                                                               charge+jnrC+0,charge+jnrD+0);
1132             vdwjidx0A        = 2*vdwtype[jnrA+0];
1133             vdwjidx0B        = 2*vdwtype[jnrB+0];
1134             vdwjidx0C        = 2*vdwtype[jnrC+0];
1135             vdwjidx0D        = 2*vdwtype[jnrD+0];
1136
1137             fjx0             = _mm_setzero_ps();
1138             fjy0             = _mm_setzero_ps();
1139             fjz0             = _mm_setzero_ps();
1140
1141             /**************************
1142              * CALCULATE INTERACTIONS *
1143              **************************/
1144
1145             /* Compute parameters for interactions between i and j atoms */
1146             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1147                                          vdwparam+vdwioffset0+vdwjidx0B,
1148                                          vdwparam+vdwioffset0+vdwjidx0C,
1149                                          vdwparam+vdwioffset0+vdwjidx0D,
1150                                          &c6_00,&c12_00);
1151
1152             /* LENNARD-JONES DISPERSION/REPULSION */
1153
1154             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1155             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1156
1157             fscal            = fvdw;
1158
1159             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1160
1161             /* Calculate temporary vectorial force */
1162             tx               = _mm_mul_ps(fscal,dx00);
1163             ty               = _mm_mul_ps(fscal,dy00);
1164             tz               = _mm_mul_ps(fscal,dz00);
1165
1166             /* Update vectorial force */
1167             fix0             = _mm_add_ps(fix0,tx);
1168             fiy0             = _mm_add_ps(fiy0,ty);
1169             fiz0             = _mm_add_ps(fiz0,tz);
1170
1171             fjx0             = _mm_add_ps(fjx0,tx);
1172             fjy0             = _mm_add_ps(fjy0,ty);
1173             fjz0             = _mm_add_ps(fjz0,tz);
1174
1175             /**************************
1176              * CALCULATE INTERACTIONS *
1177              **************************/
1178
1179             r10              = _mm_mul_ps(rsq10,rinv10);
1180             r10              = _mm_andnot_ps(dummy_mask,r10);
1181
1182             /* Compute parameters for interactions between i and j atoms */
1183             qq10             = _mm_mul_ps(iq1,jq0);
1184
1185             /* EWALD ELECTROSTATICS */
1186
1187             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1188             ewrt             = _mm_mul_ps(r10,ewtabscale);
1189             ewitab           = _mm_cvttps_epi32(ewrt);
1190             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1191             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1192                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1193                                          &ewtabF,&ewtabFn);
1194             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1195             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1196
1197             fscal            = felec;
1198
1199             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1200
1201             /* Calculate temporary vectorial force */
1202             tx               = _mm_mul_ps(fscal,dx10);
1203             ty               = _mm_mul_ps(fscal,dy10);
1204             tz               = _mm_mul_ps(fscal,dz10);
1205
1206             /* Update vectorial force */
1207             fix1             = _mm_add_ps(fix1,tx);
1208             fiy1             = _mm_add_ps(fiy1,ty);
1209             fiz1             = _mm_add_ps(fiz1,tz);
1210
1211             fjx0             = _mm_add_ps(fjx0,tx);
1212             fjy0             = _mm_add_ps(fjy0,ty);
1213             fjz0             = _mm_add_ps(fjz0,tz);
1214
1215             /**************************
1216              * CALCULATE INTERACTIONS *
1217              **************************/
1218
1219             r20              = _mm_mul_ps(rsq20,rinv20);
1220             r20              = _mm_andnot_ps(dummy_mask,r20);
1221
1222             /* Compute parameters for interactions between i and j atoms */
1223             qq20             = _mm_mul_ps(iq2,jq0);
1224
1225             /* EWALD ELECTROSTATICS */
1226
1227             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1228             ewrt             = _mm_mul_ps(r20,ewtabscale);
1229             ewitab           = _mm_cvttps_epi32(ewrt);
1230             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1231             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1232                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1233                                          &ewtabF,&ewtabFn);
1234             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1235             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1236
1237             fscal            = felec;
1238
1239             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1240
1241             /* Calculate temporary vectorial force */
1242             tx               = _mm_mul_ps(fscal,dx20);
1243             ty               = _mm_mul_ps(fscal,dy20);
1244             tz               = _mm_mul_ps(fscal,dz20);
1245
1246             /* Update vectorial force */
1247             fix2             = _mm_add_ps(fix2,tx);
1248             fiy2             = _mm_add_ps(fiy2,ty);
1249             fiz2             = _mm_add_ps(fiz2,tz);
1250
1251             fjx0             = _mm_add_ps(fjx0,tx);
1252             fjy0             = _mm_add_ps(fjy0,ty);
1253             fjz0             = _mm_add_ps(fjz0,tz);
1254
1255             /**************************
1256              * CALCULATE INTERACTIONS *
1257              **************************/
1258
1259             r30              = _mm_mul_ps(rsq30,rinv30);
1260             r30              = _mm_andnot_ps(dummy_mask,r30);
1261
1262             /* Compute parameters for interactions between i and j atoms */
1263             qq30             = _mm_mul_ps(iq3,jq0);
1264
1265             /* EWALD ELECTROSTATICS */
1266
1267             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1268             ewrt             = _mm_mul_ps(r30,ewtabscale);
1269             ewitab           = _mm_cvttps_epi32(ewrt);
1270             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1271             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1272                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1273                                          &ewtabF,&ewtabFn);
1274             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1275             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1276
1277             fscal            = felec;
1278
1279             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1280
1281             /* Calculate temporary vectorial force */
1282             tx               = _mm_mul_ps(fscal,dx30);
1283             ty               = _mm_mul_ps(fscal,dy30);
1284             tz               = _mm_mul_ps(fscal,dz30);
1285
1286             /* Update vectorial force */
1287             fix3             = _mm_add_ps(fix3,tx);
1288             fiy3             = _mm_add_ps(fiy3,ty);
1289             fiz3             = _mm_add_ps(fiz3,tz);
1290
1291             fjx0             = _mm_add_ps(fjx0,tx);
1292             fjy0             = _mm_add_ps(fjy0,ty);
1293             fjz0             = _mm_add_ps(fjz0,tz);
1294
1295             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1296             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1297             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1298             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1299
1300             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1301
1302             /* Inner loop uses 138 flops */
1303         }
1304
1305         /* End of innermost loop */
1306
1307         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1308                                               f+i_coord_offset,fshift+i_shift_offset);
1309
1310         /* Increment number of inner iterations */
1311         inneriter                  += j_index_end - j_index_start;
1312
1313         /* Outer loop uses 24 flops */
1314     }
1315
1316     /* Increment number of outer iterations */
1317     outeriter        += nri;
1318
1319     /* Update outer/inner flops */
1320
1321     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*138);
1322 }