src/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCoul_VdwLJ_GeomW4P1_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_sse2_single
  38  * Electrostatics interaction: Coulomb
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_sse2_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             shX,shY,shZ,rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  75     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  78     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  79     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  80     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     int              nvdwtype;
  83     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  87     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  88     __m128           dummy_mask,cutoff_mask;
  89     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  90     __m128           one     = _mm_set1_ps(1.0);
  91     __m128           two     = _mm_set1_ps(2.0);
  92     x                = xx[0];
  93     f                = ff[0];
  94
  95     nri              = nlist->nri;
  96     iinr             = nlist->iinr;
  97     jindex           = nlist->jindex;
  98     jjnr             = nlist->jjnr;
  99     shiftidx         = nlist->shift;
 100     gid              = nlist->gid;
 101     shiftvec         = fr->shift_vec[0];
 102     fshift           = fr->fshift[0];
 103     facel            = _mm_set1_ps(fr->epsfac);
 104     charge           = mdatoms->chargeA;
 105     nvdwtype         = fr->ntype;
 106     vdwparam         = fr->nbfp;
 107     vdwtype          = mdatoms->typeA;
 108
 109     /* Setup water-specific parameters */
 110     inr              = nlist->iinr[0];
 111     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 112     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 113     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 114     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 115
 116     /* Avoid stupid compiler warnings */
 117     jnrA = jnrB = jnrC = jnrD = 0;
 118     j_coord_offsetA = 0;
 119     j_coord_offsetB = 0;
 120     j_coord_offsetC = 0;
 121     j_coord_offsetD = 0;
 122
 123     outeriter        = 0;
 124     inneriter        = 0;
 125
 126     /* Start outer loop over neighborlists */
 127     for(iidx=0; iidx<nri; iidx++)
 128     {
 129         /* Load shift vector for this list */
 130         i_shift_offset   = DIM*shiftidx[iidx];
 131         shX              = shiftvec[i_shift_offset+XX];
 132         shY              = shiftvec[i_shift_offset+YY];
 133         shZ              = shiftvec[i_shift_offset+ZZ];
 134
 135         /* Load limits for loop over neighbors */
 136         j_index_start    = jindex[iidx];
 137         j_index_end      = jindex[iidx+1];
 138
 139         /* Get outer coordinate index */
 140         inr              = iinr[iidx];
 141         i_coord_offset   = DIM*inr;
 142
 143         /* Load i particle coords and add shift vector */
 144         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 145         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 146         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 147         ix1              = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
 148         iy1              = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
 149         iz1              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
 150         ix2              = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
 151         iy2              = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
 152         iz2              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
 153         ix3              = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
 154         iy3              = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
 155         iz3              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
 156
 157         fix0             = _mm_setzero_ps();
 158         fiy0             = _mm_setzero_ps();
 159         fiz0             = _mm_setzero_ps();
 160         fix1             = _mm_setzero_ps();
 161         fiy1             = _mm_setzero_ps();
 162         fiz1             = _mm_setzero_ps();
 163         fix2             = _mm_setzero_ps();
 164         fiy2             = _mm_setzero_ps();
 165         fiz2             = _mm_setzero_ps();
 166         fix3             = _mm_setzero_ps();
 167         fiy3             = _mm_setzero_ps();
 168         fiz3             = _mm_setzero_ps();
 169
 170         /* Reset potential sums */
 171         velecsum         = _mm_setzero_ps();
 172         vvdwsum          = _mm_setzero_ps();
 173
 174         /* Start inner kernel loop */
 175         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 176         {
 177
 178             /* Get j neighbor index, and coordinate index */
 179             jnrA             = jjnr[jidx];
 180             jnrB             = jjnr[jidx+1];
 181             jnrC             = jjnr[jidx+2];
 182             jnrD             = jjnr[jidx+3];
 183
 184             j_coord_offsetA  = DIM*jnrA;
 185             j_coord_offsetB  = DIM*jnrB;
 186             j_coord_offsetC  = DIM*jnrC;
 187             j_coord_offsetD  = DIM*jnrD;
 188
 189             /* load j atom coordinates */
 190             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 191                                               x+j_coord_offsetC,x+j_coord_offsetD,
 192                                               &jx0,&jy0,&jz0);
 193
 194             /* Calculate displacement vector */
 195             dx00             = _mm_sub_ps(ix0,jx0);
 196             dy00             = _mm_sub_ps(iy0,jy0);
 197             dz00             = _mm_sub_ps(iz0,jz0);
 198             dx10             = _mm_sub_ps(ix1,jx0);
 199             dy10             = _mm_sub_ps(iy1,jy0);
 200             dz10             = _mm_sub_ps(iz1,jz0);
 201             dx20             = _mm_sub_ps(ix2,jx0);
 202             dy20             = _mm_sub_ps(iy2,jy0);
 203             dz20             = _mm_sub_ps(iz2,jz0);
 204             dx30             = _mm_sub_ps(ix3,jx0);
 205             dy30             = _mm_sub_ps(iy3,jy0);
 206             dz30             = _mm_sub_ps(iz3,jz0);
 207
 208             /* Calculate squared distance and things based on it */
 209             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 210             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 211             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 212             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 213
 214             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 215             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 216             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 217
 218             rinvsq00         = gmx_mm_inv_ps(rsq00);
 219             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 220             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 221             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 222
 223             /* Load parameters for j particles */
 224             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 225                                                               charge+jnrC+0,charge+jnrD+0);
 226             vdwjidx0A        = 2*vdwtype[jnrA+0];
 227             vdwjidx0B        = 2*vdwtype[jnrB+0];
 228             vdwjidx0C        = 2*vdwtype[jnrC+0];
 229             vdwjidx0D        = 2*vdwtype[jnrD+0];
 230
 231             /**************************
 232              * CALCULATE INTERACTIONS *
 233              **************************/
 234
 235             /* Compute parameters for interactions between i and j atoms */
 236             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 237                                          vdwparam+vdwioffset0+vdwjidx0B,
 238                                          vdwparam+vdwioffset0+vdwjidx0C,
 239                                          vdwparam+vdwioffset0+vdwjidx0D,
 240                                          &c6_00,&c12_00);
 241
 242             /* LENNARD-JONES DISPERSION/REPULSION */
 243
 244             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 245             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 246             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 247             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 248             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 249
 250             /* Update potential sum for this i atom from the interaction with this j atom. */
 251             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 252
 253             fscal            = fvdw;
 254
 255             /* Calculate temporary vectorial force */
 256             tx               = _mm_mul_ps(fscal,dx00);
 257             ty               = _mm_mul_ps(fscal,dy00);
 258             tz               = _mm_mul_ps(fscal,dz00);
 259
 260             /* Update vectorial force */
 261             fix0             = _mm_add_ps(fix0,tx);
 262             fiy0             = _mm_add_ps(fiy0,ty);
 263             fiz0             = _mm_add_ps(fiz0,tz);
 264
 265             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 266                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 267                                                    tx,ty,tz);
 268
 269             /**************************
 270              * CALCULATE INTERACTIONS *
 271              **************************/
 272
 273             /* Compute parameters for interactions between i and j atoms */
 274             qq10             = _mm_mul_ps(iq1,jq0);
 275
 276             /* COULOMB ELECTROSTATICS */
 277             velec            = _mm_mul_ps(qq10,rinv10);
 278             felec            = _mm_mul_ps(velec,rinvsq10);
 279
 280             /* Update potential sum for this i atom from the interaction with this j atom. */
 281             velecsum         = _mm_add_ps(velecsum,velec);
 282
 283             fscal            = felec;
 284
 285             /* Calculate temporary vectorial force */
 286             tx               = _mm_mul_ps(fscal,dx10);
 287             ty               = _mm_mul_ps(fscal,dy10);
 288             tz               = _mm_mul_ps(fscal,dz10);
 289
 290             /* Update vectorial force */
 291             fix1             = _mm_add_ps(fix1,tx);
 292             fiy1             = _mm_add_ps(fiy1,ty);
 293             fiz1             = _mm_add_ps(fiz1,tz);
 294
 295             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 296                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 297                                                    tx,ty,tz);
 298
 299             /**************************
 300              * CALCULATE INTERACTIONS *
 301              **************************/
 302
 303             /* Compute parameters for interactions between i and j atoms */
 304             qq20             = _mm_mul_ps(iq2,jq0);
 305
 306             /* COULOMB ELECTROSTATICS */
 307             velec            = _mm_mul_ps(qq20,rinv20);
 308             felec            = _mm_mul_ps(velec,rinvsq20);
 309
 310             /* Update potential sum for this i atom from the interaction with this j atom. */
 311             velecsum         = _mm_add_ps(velecsum,velec);
 312
 313             fscal            = felec;
 314
 315             /* Calculate temporary vectorial force */
 316             tx               = _mm_mul_ps(fscal,dx20);
 317             ty               = _mm_mul_ps(fscal,dy20);
 318             tz               = _mm_mul_ps(fscal,dz20);
 319
 320             /* Update vectorial force */
 321             fix2             = _mm_add_ps(fix2,tx);
 322             fiy2             = _mm_add_ps(fiy2,ty);
 323             fiz2             = _mm_add_ps(fiz2,tz);
 324
 325             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 326                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 327                                                    tx,ty,tz);
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             /* Compute parameters for interactions between i and j atoms */
 334             qq30             = _mm_mul_ps(iq3,jq0);
 335
 336             /* COULOMB ELECTROSTATICS */
 337             velec            = _mm_mul_ps(qq30,rinv30);
 338             felec            = _mm_mul_ps(velec,rinvsq30);
 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,dx30);
 347             ty               = _mm_mul_ps(fscal,dy30);
 348             tz               = _mm_mul_ps(fscal,dz30);
 349
 350             /* Update vectorial force */
 351             fix3             = _mm_add_ps(fix3,tx);
 352             fiy3             = _mm_add_ps(fiy3,ty);
 353             fiz3             = _mm_add_ps(fiz3,tz);
 354
 355             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 356                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 357                                                    tx,ty,tz);
 358
 359             /* Inner loop uses 116 flops */
 360         }
 361
 362         if(jidx<j_index_end)
 363         {
 364
 365             /* Get j neighbor index, and coordinate index */
 366             jnrA             = jjnr[jidx];
 367             jnrB             = jjnr[jidx+1];
 368             jnrC             = jjnr[jidx+2];
 369             jnrD             = jjnr[jidx+3];
 370
 371             /* Sign of each element will be negative for non-real atoms.
 372              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 373              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 374              */
 375             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 376             jnrA       = (jnrA>=0) ? jnrA : 0;
 377             jnrB       = (jnrB>=0) ? jnrB : 0;
 378             jnrC       = (jnrC>=0) ? jnrC : 0;
 379             jnrD       = (jnrD>=0) ? jnrD : 0;
 380
 381             j_coord_offsetA  = DIM*jnrA;
 382             j_coord_offsetB  = DIM*jnrB;
 383             j_coord_offsetC  = DIM*jnrC;
 384             j_coord_offsetD  = DIM*jnrD;
 385
 386             /* load j atom coordinates */
 387             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 388                                               x+j_coord_offsetC,x+j_coord_offsetD,
 389                                               &jx0,&jy0,&jz0);
 390
 391             /* Calculate displacement vector */
 392             dx00             = _mm_sub_ps(ix0,jx0);
 393             dy00             = _mm_sub_ps(iy0,jy0);
 394             dz00             = _mm_sub_ps(iz0,jz0);
 395             dx10             = _mm_sub_ps(ix1,jx0);
 396             dy10             = _mm_sub_ps(iy1,jy0);
 397             dz10             = _mm_sub_ps(iz1,jz0);
 398             dx20             = _mm_sub_ps(ix2,jx0);
 399             dy20             = _mm_sub_ps(iy2,jy0);
 400             dz20             = _mm_sub_ps(iz2,jz0);
 401             dx30             = _mm_sub_ps(ix3,jx0);
 402             dy30             = _mm_sub_ps(iy3,jy0);
 403             dz30             = _mm_sub_ps(iz3,jz0);
 404
 405             /* Calculate squared distance and things based on it */
 406             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 407             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 408             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 409             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 410
 411             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 412             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 413             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 414
 415             rinvsq00         = gmx_mm_inv_ps(rsq00);
 416             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 417             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 418             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 419
 420             /* Load parameters for j particles */
 421             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 422                                                               charge+jnrC+0,charge+jnrD+0);
 423             vdwjidx0A        = 2*vdwtype[jnrA+0];
 424             vdwjidx0B        = 2*vdwtype[jnrB+0];
 425             vdwjidx0C        = 2*vdwtype[jnrC+0];
 426             vdwjidx0D        = 2*vdwtype[jnrD+0];
 427
 428             /**************************
 429              * CALCULATE INTERACTIONS *
 430              **************************/
 431
 432             /* Compute parameters for interactions between i and j atoms */
 433             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 434                                          vdwparam+vdwioffset0+vdwjidx0B,
 435                                          vdwparam+vdwioffset0+vdwjidx0C,
 436                                          vdwparam+vdwioffset0+vdwjidx0D,
 437                                          &c6_00,&c12_00);
 438
 439             /* LENNARD-JONES DISPERSION/REPULSION */
 440
 441             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 442             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 443             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 444             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 445             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 446
 447             /* Update potential sum for this i atom from the interaction with this j atom. */
 448             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 449             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 450
 451             fscal            = fvdw;
 452
 453             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 454
 455             /* Calculate temporary vectorial force */
 456             tx               = _mm_mul_ps(fscal,dx00);
 457             ty               = _mm_mul_ps(fscal,dy00);
 458             tz               = _mm_mul_ps(fscal,dz00);
 459
 460             /* Update vectorial force */
 461             fix0             = _mm_add_ps(fix0,tx);
 462             fiy0             = _mm_add_ps(fiy0,ty);
 463             fiz0             = _mm_add_ps(fiz0,tz);
 464
 465             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 466                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 467                                                    tx,ty,tz);
 468
 469             /**************************
 470              * CALCULATE INTERACTIONS *
 471              **************************/
 472
 473             /* Compute parameters for interactions between i and j atoms */
 474             qq10             = _mm_mul_ps(iq1,jq0);
 475
 476             /* COULOMB ELECTROSTATICS */
 477             velec            = _mm_mul_ps(qq10,rinv10);
 478             felec            = _mm_mul_ps(velec,rinvsq10);
 479
 480             /* Update potential sum for this i atom from the interaction with this j atom. */
 481             velec            = _mm_andnot_ps(dummy_mask,velec);
 482             velecsum         = _mm_add_ps(velecsum,velec);
 483
 484             fscal            = felec;
 485
 486             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 487
 488             /* Calculate temporary vectorial force */
 489             tx               = _mm_mul_ps(fscal,dx10);
 490             ty               = _mm_mul_ps(fscal,dy10);
 491             tz               = _mm_mul_ps(fscal,dz10);
 492
 493             /* Update vectorial force */
 494             fix1             = _mm_add_ps(fix1,tx);
 495             fiy1             = _mm_add_ps(fiy1,ty);
 496             fiz1             = _mm_add_ps(fiz1,tz);
 497
 498             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 499                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 500                                                    tx,ty,tz);
 501
 502             /**************************
 503              * CALCULATE INTERACTIONS *
 504              **************************/
 505
 506             /* Compute parameters for interactions between i and j atoms */
 507             qq20             = _mm_mul_ps(iq2,jq0);
 508
 509             /* COULOMB ELECTROSTATICS */
 510             velec            = _mm_mul_ps(qq20,rinv20);
 511             felec            = _mm_mul_ps(velec,rinvsq20);
 512
 513             /* Update potential sum for this i atom from the interaction with this j atom. */
 514             velec            = _mm_andnot_ps(dummy_mask,velec);
 515             velecsum         = _mm_add_ps(velecsum,velec);
 516
 517             fscal            = felec;
 518
 519             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 520
 521             /* Calculate temporary vectorial force */
 522             tx               = _mm_mul_ps(fscal,dx20);
 523             ty               = _mm_mul_ps(fscal,dy20);
 524             tz               = _mm_mul_ps(fscal,dz20);
 525
 526             /* Update vectorial force */
 527             fix2             = _mm_add_ps(fix2,tx);
 528             fiy2             = _mm_add_ps(fiy2,ty);
 529             fiz2             = _mm_add_ps(fiz2,tz);
 530
 531             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 532                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 533                                                    tx,ty,tz);
 534
 535             /**************************
 536              * CALCULATE INTERACTIONS *
 537              **************************/
 538
 539             /* Compute parameters for interactions between i and j atoms */
 540             qq30             = _mm_mul_ps(iq3,jq0);
 541
 542             /* COULOMB ELECTROSTATICS */
 543             velec            = _mm_mul_ps(qq30,rinv30);
 544             felec            = _mm_mul_ps(velec,rinvsq30);
 545
 546             /* Update potential sum for this i atom from the interaction with this j atom. */
 547             velec            = _mm_andnot_ps(dummy_mask,velec);
 548             velecsum         = _mm_add_ps(velecsum,velec);
 549
 550             fscal            = felec;
 551
 552             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 553
 554             /* Calculate temporary vectorial force */
 555             tx               = _mm_mul_ps(fscal,dx30);
 556             ty               = _mm_mul_ps(fscal,dy30);
 557             tz               = _mm_mul_ps(fscal,dz30);
 558
 559             /* Update vectorial force */
 560             fix3             = _mm_add_ps(fix3,tx);
 561             fiy3             = _mm_add_ps(fiy3,ty);
 562             fiz3             = _mm_add_ps(fiz3,tz);
 563
 564             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 565                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 566                                                    tx,ty,tz);
 567
 568             /* Inner loop uses 116 flops */
 569         }
 570
 571         /* End of innermost loop */
 572
 573         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 574                                               f+i_coord_offset,fshift+i_shift_offset);
 575
 576         ggid                        = gid[iidx];
 577         /* Update potential energies */
 578         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 579         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 580
 581         /* Increment number of inner iterations */
 582         inneriter                  += j_index_end - j_index_start;
 583
 584         /* Outer loop uses 38 flops */
 585     }
 586
 587     /* Increment number of outer iterations */
 588     outeriter        += nri;
 589
 590     /* Update outer/inner flops */
 591
 592     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*38 + inneriter*116);
 593 }
 594 /*
 595  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sse2_single
 596  * Electrostatics interaction: Coulomb
 597  * VdW interaction:            LennardJones
 598  * Geometry:                   Water4-Particle
 599  * Calculate force/pot:        Force
 600  */
 601 void
 602 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sse2_single
 603                     (t_nblist * gmx_restrict                nlist,
 604                      rvec * gmx_restrict                    xx,
 605                      rvec * gmx_restrict                    ff,
 606                      t_forcerec * gmx_restrict              fr,
 607                      t_mdatoms * gmx_restrict               mdatoms,
 608                      nb_kernel_data_t * gmx_restrict        kernel_data,
 609                      t_nrnb * gmx_restrict                  nrnb)
 610 {
 611     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 612      * just 0 for non-waters.
 613      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 614      * jnr indices corresponding to data put in the four positions in the SIMD register.
 615      */
 616     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 617     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 618     int              jnrA,jnrB,jnrC,jnrD;
 619     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 620     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 621     real             shX,shY,shZ,rcutoff_scalar;
 622     real             *shiftvec,*fshift,*x,*f;
 623     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 624     int              vdwioffset0;
 625     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 626     int              vdwioffset1;
 627     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 628     int              vdwioffset2;
 629     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 630     int              vdwioffset3;
 631     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 632     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 633     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 634     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 635     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 636     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 637     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 638     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 639     real             *charge;
 640     int              nvdwtype;
 641     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 642     int              *vdwtype;
 643     real             *vdwparam;
 644     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 645     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 646     __m128           dummy_mask,cutoff_mask;
 647     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 648     __m128           one     = _mm_set1_ps(1.0);
 649     __m128           two     = _mm_set1_ps(2.0);
 650     x                = xx[0];
 651     f                = ff[0];
 652
 653     nri              = nlist->nri;
 654     iinr             = nlist->iinr;
 655     jindex           = nlist->jindex;
 656     jjnr             = nlist->jjnr;
 657     shiftidx         = nlist->shift;
 658     gid              = nlist->gid;
 659     shiftvec         = fr->shift_vec[0];
 660     fshift           = fr->fshift[0];
 661     facel            = _mm_set1_ps(fr->epsfac);
 662     charge           = mdatoms->chargeA;
 663     nvdwtype         = fr->ntype;
 664     vdwparam         = fr->nbfp;
 665     vdwtype          = mdatoms->typeA;
 666
 667     /* Setup water-specific parameters */
 668     inr              = nlist->iinr[0];
 669     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 670     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 671     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 672     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 673
 674     /* Avoid stupid compiler warnings */
 675     jnrA = jnrB = jnrC = jnrD = 0;
 676     j_coord_offsetA = 0;
 677     j_coord_offsetB = 0;
 678     j_coord_offsetC = 0;
 679     j_coord_offsetD = 0;
 680
 681     outeriter        = 0;
 682     inneriter        = 0;
 683
 684     /* Start outer loop over neighborlists */
 685     for(iidx=0; iidx<nri; iidx++)
 686     {
 687         /* Load shift vector for this list */
 688         i_shift_offset   = DIM*shiftidx[iidx];
 689         shX              = shiftvec[i_shift_offset+XX];
 690         shY              = shiftvec[i_shift_offset+YY];
 691         shZ              = shiftvec[i_shift_offset+ZZ];
 692
 693         /* Load limits for loop over neighbors */
 694         j_index_start    = jindex[iidx];
 695         j_index_end      = jindex[iidx+1];
 696
 697         /* Get outer coordinate index */
 698         inr              = iinr[iidx];
 699         i_coord_offset   = DIM*inr;
 700
 701         /* Load i particle coords and add shift vector */
 702         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 703         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 704         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 705         ix1              = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
 706         iy1              = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
 707         iz1              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
 708         ix2              = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
 709         iy2              = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
 710         iz2              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
 711         ix3              = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
 712         iy3              = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
 713         iz3              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
 714
 715         fix0             = _mm_setzero_ps();
 716         fiy0             = _mm_setzero_ps();
 717         fiz0             = _mm_setzero_ps();
 718         fix1             = _mm_setzero_ps();
 719         fiy1             = _mm_setzero_ps();
 720         fiz1             = _mm_setzero_ps();
 721         fix2             = _mm_setzero_ps();
 722         fiy2             = _mm_setzero_ps();
 723         fiz2             = _mm_setzero_ps();
 724         fix3             = _mm_setzero_ps();
 725         fiy3             = _mm_setzero_ps();
 726         fiz3             = _mm_setzero_ps();
 727
 728         /* Start inner kernel loop */
 729         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 730         {
 731
 732             /* Get j neighbor index, and coordinate index */
 733             jnrA             = jjnr[jidx];
 734             jnrB             = jjnr[jidx+1];
 735             jnrC             = jjnr[jidx+2];
 736             jnrD             = jjnr[jidx+3];
 737
 738             j_coord_offsetA  = DIM*jnrA;
 739             j_coord_offsetB  = DIM*jnrB;
 740             j_coord_offsetC  = DIM*jnrC;
 741             j_coord_offsetD  = DIM*jnrD;
 742
 743             /* load j atom coordinates */
 744             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 745                                               x+j_coord_offsetC,x+j_coord_offsetD,
 746                                               &jx0,&jy0,&jz0);
 747
 748             /* Calculate displacement vector */
 749             dx00             = _mm_sub_ps(ix0,jx0);
 750             dy00             = _mm_sub_ps(iy0,jy0);
 751             dz00             = _mm_sub_ps(iz0,jz0);
 752             dx10             = _mm_sub_ps(ix1,jx0);
 753             dy10             = _mm_sub_ps(iy1,jy0);
 754             dz10             = _mm_sub_ps(iz1,jz0);
 755             dx20             = _mm_sub_ps(ix2,jx0);
 756             dy20             = _mm_sub_ps(iy2,jy0);
 757             dz20             = _mm_sub_ps(iz2,jz0);
 758             dx30             = _mm_sub_ps(ix3,jx0);
 759             dy30             = _mm_sub_ps(iy3,jy0);
 760             dz30             = _mm_sub_ps(iz3,jz0);
 761
 762             /* Calculate squared distance and things based on it */
 763             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 764             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 765             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 766             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 767
 768             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 769             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 770             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 771
 772             rinvsq00         = gmx_mm_inv_ps(rsq00);
 773             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 774             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 775             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 776
 777             /* Load parameters for j particles */
 778             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 779                                                               charge+jnrC+0,charge+jnrD+0);
 780             vdwjidx0A        = 2*vdwtype[jnrA+0];
 781             vdwjidx0B        = 2*vdwtype[jnrB+0];
 782             vdwjidx0C        = 2*vdwtype[jnrC+0];
 783             vdwjidx0D        = 2*vdwtype[jnrD+0];
 784
 785             /**************************
 786              * CALCULATE INTERACTIONS *
 787              **************************/
 788
 789             /* Compute parameters for interactions between i and j atoms */
 790             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 791                                          vdwparam+vdwioffset0+vdwjidx0B,
 792                                          vdwparam+vdwioffset0+vdwjidx0C,
 793                                          vdwparam+vdwioffset0+vdwjidx0D,
 794                                          &c6_00,&c12_00);
 795
 796             /* LENNARD-JONES DISPERSION/REPULSION */
 797
 798             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 799             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 800
 801             fscal            = fvdw;
 802
 803             /* Calculate temporary vectorial force */
 804             tx               = _mm_mul_ps(fscal,dx00);
 805             ty               = _mm_mul_ps(fscal,dy00);
 806             tz               = _mm_mul_ps(fscal,dz00);
 807
 808             /* Update vectorial force */
 809             fix0             = _mm_add_ps(fix0,tx);
 810             fiy0             = _mm_add_ps(fiy0,ty);
 811             fiz0             = _mm_add_ps(fiz0,tz);
 812
 813             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 814                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 815                                                    tx,ty,tz);
 816
 817             /**************************
 818              * CALCULATE INTERACTIONS *
 819              **************************/
 820
 821             /* Compute parameters for interactions between i and j atoms */
 822             qq10             = _mm_mul_ps(iq1,jq0);
 823
 824             /* COULOMB ELECTROSTATICS */
 825             velec            = _mm_mul_ps(qq10,rinv10);
 826             felec            = _mm_mul_ps(velec,rinvsq10);
 827
 828             fscal            = felec;
 829
 830             /* Calculate temporary vectorial force */
 831             tx               = _mm_mul_ps(fscal,dx10);
 832             ty               = _mm_mul_ps(fscal,dy10);
 833             tz               = _mm_mul_ps(fscal,dz10);
 834
 835             /* Update vectorial force */
 836             fix1             = _mm_add_ps(fix1,tx);
 837             fiy1             = _mm_add_ps(fiy1,ty);
 838             fiz1             = _mm_add_ps(fiz1,tz);
 839
 840             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 841                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 842                                                    tx,ty,tz);
 843
 844             /**************************
 845              * CALCULATE INTERACTIONS *
 846              **************************/
 847
 848             /* Compute parameters for interactions between i and j atoms */
 849             qq20             = _mm_mul_ps(iq2,jq0);
 850
 851             /* COULOMB ELECTROSTATICS */
 852             velec            = _mm_mul_ps(qq20,rinv20);
 853             felec            = _mm_mul_ps(velec,rinvsq20);
 854
 855             fscal            = felec;
 856
 857             /* Calculate temporary vectorial force */
 858             tx               = _mm_mul_ps(fscal,dx20);
 859             ty               = _mm_mul_ps(fscal,dy20);
 860             tz               = _mm_mul_ps(fscal,dz20);
 861
 862             /* Update vectorial force */
 863             fix2             = _mm_add_ps(fix2,tx);
 864             fiy2             = _mm_add_ps(fiy2,ty);
 865             fiz2             = _mm_add_ps(fiz2,tz);
 866
 867             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 868                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 869                                                    tx,ty,tz);
 870
 871             /**************************
 872              * CALCULATE INTERACTIONS *
 873              **************************/
 874
 875             /* Compute parameters for interactions between i and j atoms */
 876             qq30             = _mm_mul_ps(iq3,jq0);
 877
 878             /* COULOMB ELECTROSTATICS */
 879             velec            = _mm_mul_ps(qq30,rinv30);
 880             felec            = _mm_mul_ps(velec,rinvsq30);
 881
 882             fscal            = felec;
 883
 884             /* Calculate temporary vectorial force */
 885             tx               = _mm_mul_ps(fscal,dx30);
 886             ty               = _mm_mul_ps(fscal,dy30);
 887             tz               = _mm_mul_ps(fscal,dz30);
 888
 889             /* Update vectorial force */
 890             fix3             = _mm_add_ps(fix3,tx);
 891             fiy3             = _mm_add_ps(fiy3,ty);
 892             fiz3             = _mm_add_ps(fiz3,tz);
 893
 894             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 895                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 896                                                    tx,ty,tz);
 897
 898             /* Inner loop uses 108 flops */
 899         }
 900
 901         if(jidx<j_index_end)
 902         {
 903
 904             /* Get j neighbor index, and coordinate index */
 905             jnrA             = jjnr[jidx];
 906             jnrB             = jjnr[jidx+1];
 907             jnrC             = jjnr[jidx+2];
 908             jnrD             = jjnr[jidx+3];
 909
 910             /* Sign of each element will be negative for non-real atoms.
 911              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 912              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 913              */
 914             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 915             jnrA       = (jnrA>=0) ? jnrA : 0;
 916             jnrB       = (jnrB>=0) ? jnrB : 0;
 917             jnrC       = (jnrC>=0) ? jnrC : 0;
 918             jnrD       = (jnrD>=0) ? jnrD : 0;
 919
 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             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 951             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 952             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 953
 954             rinvsq00         = gmx_mm_inv_ps(rsq00);
 955             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 956             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 957             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 958
 959             /* Load parameters for j particles */
 960             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 961                                                               charge+jnrC+0,charge+jnrD+0);
 962             vdwjidx0A        = 2*vdwtype[jnrA+0];
 963             vdwjidx0B        = 2*vdwtype[jnrB+0];
 964             vdwjidx0C        = 2*vdwtype[jnrC+0];
 965             vdwjidx0D        = 2*vdwtype[jnrD+0];
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             /* Compute parameters for interactions between i and j atoms */
 972             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 973                                          vdwparam+vdwioffset0+vdwjidx0B,
 974                                          vdwparam+vdwioffset0+vdwjidx0C,
 975                                          vdwparam+vdwioffset0+vdwjidx0D,
 976                                          &c6_00,&c12_00);
 977
 978             /* LENNARD-JONES DISPERSION/REPULSION */
 979
 980             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 981             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 982
 983             fscal            = fvdw;
 984
 985             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = _mm_mul_ps(fscal,dx00);
 989             ty               = _mm_mul_ps(fscal,dy00);
 990             tz               = _mm_mul_ps(fscal,dz00);
 991
 992             /* Update vectorial force */
 993             fix0             = _mm_add_ps(fix0,tx);
 994             fiy0             = _mm_add_ps(fiy0,ty);
 995             fiz0             = _mm_add_ps(fiz0,tz);
 996
 997             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 998                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 999                                                    tx,ty,tz);
1000
1001             /**************************
1002              * CALCULATE INTERACTIONS *
1003              **************************/
1004
1005             /* Compute parameters for interactions between i and j atoms */
1006             qq10             = _mm_mul_ps(iq1,jq0);
1007
1008             /* COULOMB ELECTROSTATICS */
1009             velec            = _mm_mul_ps(qq10,rinv10);
1010             felec            = _mm_mul_ps(velec,rinvsq10);
1011
1012             fscal            = felec;
1013
1014             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1015
1016             /* Calculate temporary vectorial force */
1017             tx               = _mm_mul_ps(fscal,dx10);
1018             ty               = _mm_mul_ps(fscal,dy10);
1019             tz               = _mm_mul_ps(fscal,dz10);
1020
1021             /* Update vectorial force */
1022             fix1             = _mm_add_ps(fix1,tx);
1023             fiy1             = _mm_add_ps(fiy1,ty);
1024             fiz1             = _mm_add_ps(fiz1,tz);
1025
1026             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1027                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1028                                                    tx,ty,tz);
1029
1030             /**************************
1031              * CALCULATE INTERACTIONS *
1032              **************************/
1033
1034             /* Compute parameters for interactions between i and j atoms */
1035             qq20             = _mm_mul_ps(iq2,jq0);
1036
1037             /* COULOMB ELECTROSTATICS */
1038             velec            = _mm_mul_ps(qq20,rinv20);
1039             felec            = _mm_mul_ps(velec,rinvsq20);
1040
1041             fscal            = felec;
1042
1043             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1044
1045             /* Calculate temporary vectorial force */
1046             tx               = _mm_mul_ps(fscal,dx20);
1047             ty               = _mm_mul_ps(fscal,dy20);
1048             tz               = _mm_mul_ps(fscal,dz20);
1049
1050             /* Update vectorial force */
1051             fix2             = _mm_add_ps(fix2,tx);
1052             fiy2             = _mm_add_ps(fiy2,ty);
1053             fiz2             = _mm_add_ps(fiz2,tz);
1054
1055             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1056                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1057                                                    tx,ty,tz);
1058
1059             /**************************
1060              * CALCULATE INTERACTIONS *
1061              **************************/
1062
1063             /* Compute parameters for interactions between i and j atoms */
1064             qq30             = _mm_mul_ps(iq3,jq0);
1065
1066             /* COULOMB ELECTROSTATICS */
1067             velec            = _mm_mul_ps(qq30,rinv30);
1068             felec            = _mm_mul_ps(velec,rinvsq30);
1069
1070             fscal            = felec;
1071
1072             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1073
1074             /* Calculate temporary vectorial force */
1075             tx               = _mm_mul_ps(fscal,dx30);
1076             ty               = _mm_mul_ps(fscal,dy30);
1077             tz               = _mm_mul_ps(fscal,dz30);
1078
1079             /* Update vectorial force */
1080             fix3             = _mm_add_ps(fix3,tx);
1081             fiy3             = _mm_add_ps(fiy3,ty);
1082             fiz3             = _mm_add_ps(fiz3,tz);
1083
1084             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1085                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1086                                                    tx,ty,tz);
1087
1088             /* Inner loop uses 108 flops */
1089         }
1090
1091         /* End of innermost loop */
1092
1093         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1094                                               f+i_coord_offset,fshift+i_shift_offset);
1095
1096         /* Increment number of inner iterations */
1097         inneriter                  += j_index_end - j_index_start;
1098
1099         /* Outer loop uses 36 flops */
1100     }
1101
1102     /* Increment number of outer iterations */
1103     outeriter        += nri;
1104
1105     /* Update outer/inner flops */
1106
1107     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*36 + inneriter*108);
1108 }