src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwLJSw_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_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSw_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              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwioffset3;
  76     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  77     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  78     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  79     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  80     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  81     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  82     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  83     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              nvdwtype;
  86     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  90     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  91     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  92     real             rswitch_scalar,d_scalar;
  93     __m128           dummy_mask,cutoff_mask;
  94     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  95     __m128           one     = _mm_set1_ps(1.0);
  96     __m128           two     = _mm_set1_ps(2.0);
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = _mm_set1_ps(fr->epsfac);
 109     charge           = mdatoms->chargeA;
 110     krf              = _mm_set1_ps(fr->ic->k_rf);
 111     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 112     crf              = _mm_set1_ps(fr->ic->c_rf);
 113     nvdwtype         = fr->ntype;
 114     vdwparam         = fr->nbfp;
 115     vdwtype          = mdatoms->typeA;
 116
 117     /* Setup water-specific parameters */
 118     inr              = nlist->iinr[0];
 119     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 120     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 121     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 122     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 123
 124     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 125     rcutoff_scalar   = fr->rcoulomb;
 126     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 127     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 128
 129     rswitch_scalar   = fr->rvdw_switch;
 130     rswitch          = _mm_set1_ps(rswitch_scalar);
 131     /* Setup switch parameters */
 132     d_scalar         = rcutoff_scalar-rswitch_scalar;
 133     d                = _mm_set1_ps(d_scalar);
 134     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 135     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 136     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 137     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 138     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 139     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 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             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 231             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 232             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 233             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 234
 235             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 236             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 237             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 238             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 239
 240             /* Load parameters for j particles */
 241             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 242                                                               charge+jnrC+0,charge+jnrD+0);
 243             vdwjidx0A        = 2*vdwtype[jnrA+0];
 244             vdwjidx0B        = 2*vdwtype[jnrB+0];
 245             vdwjidx0C        = 2*vdwtype[jnrC+0];
 246             vdwjidx0D        = 2*vdwtype[jnrD+0];
 247
 248             /**************************
 249              * CALCULATE INTERACTIONS *
 250              **************************/
 251
 252             if (gmx_mm_any_lt(rsq00,rcutoff2))
 253             {
 254
 255             r00              = _mm_mul_ps(rsq00,rinv00);
 256
 257             /* Compute parameters for interactions between i and j atoms */
 258             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 259                                          vdwparam+vdwioffset0+vdwjidx0B,
 260                                          vdwparam+vdwioffset0+vdwjidx0C,
 261                                          vdwparam+vdwioffset0+vdwjidx0D,
 262                                          &c6_00,&c12_00);
 263
 264             /* LENNARD-JONES DISPERSION/REPULSION */
 265
 266             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 267             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 268             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 269             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 270             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 271
 272             d                = _mm_sub_ps(r00,rswitch);
 273             d                = _mm_max_ps(d,_mm_setzero_ps());
 274             d2               = _mm_mul_ps(d,d);
 275             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 276
 277             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 278
 279             /* Evaluate switch function */
 280             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 281             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 282             vvdw             = _mm_mul_ps(vvdw,sw);
 283             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 284
 285             /* Update potential sum for this i atom from the interaction with this j atom. */
 286             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 287             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 288
 289             fscal            = fvdw;
 290
 291             fscal            = _mm_and_ps(fscal,cutoff_mask);
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = _mm_mul_ps(fscal,dx00);
 295             ty               = _mm_mul_ps(fscal,dy00);
 296             tz               = _mm_mul_ps(fscal,dz00);
 297
 298             /* Update vectorial force */
 299             fix0             = _mm_add_ps(fix0,tx);
 300             fiy0             = _mm_add_ps(fiy0,ty);
 301             fiz0             = _mm_add_ps(fiz0,tz);
 302
 303             fjptrA             = f+j_coord_offsetA;
 304             fjptrB             = f+j_coord_offsetB;
 305             fjptrC             = f+j_coord_offsetC;
 306             fjptrD             = f+j_coord_offsetD;
 307             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 308
 309             }
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             if (gmx_mm_any_lt(rsq10,rcutoff2))
 316             {
 317
 318             /* Compute parameters for interactions between i and j atoms */
 319             qq10             = _mm_mul_ps(iq1,jq0);
 320
 321             /* REACTION-FIELD ELECTROSTATICS */
 322             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 323             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 324
 325             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 326
 327             /* Update potential sum for this i atom from the interaction with this j atom. */
 328             velec            = _mm_and_ps(velec,cutoff_mask);
 329             velecsum         = _mm_add_ps(velecsum,velec);
 330
 331             fscal            = felec;
 332
 333             fscal            = _mm_and_ps(fscal,cutoff_mask);
 334
 335             /* Calculate temporary vectorial force */
 336             tx               = _mm_mul_ps(fscal,dx10);
 337             ty               = _mm_mul_ps(fscal,dy10);
 338             tz               = _mm_mul_ps(fscal,dz10);
 339
 340             /* Update vectorial force */
 341             fix1             = _mm_add_ps(fix1,tx);
 342             fiy1             = _mm_add_ps(fiy1,ty);
 343             fiz1             = _mm_add_ps(fiz1,tz);
 344
 345             fjptrA             = f+j_coord_offsetA;
 346             fjptrB             = f+j_coord_offsetB;
 347             fjptrC             = f+j_coord_offsetC;
 348             fjptrD             = f+j_coord_offsetD;
 349             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 350
 351             }
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             if (gmx_mm_any_lt(rsq20,rcutoff2))
 358             {
 359
 360             /* Compute parameters for interactions between i and j atoms */
 361             qq20             = _mm_mul_ps(iq2,jq0);
 362
 363             /* REACTION-FIELD ELECTROSTATICS */
 364             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 365             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 366
 367             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 368
 369             /* Update potential sum for this i atom from the interaction with this j atom. */
 370             velec            = _mm_and_ps(velec,cutoff_mask);
 371             velecsum         = _mm_add_ps(velecsum,velec);
 372
 373             fscal            = felec;
 374
 375             fscal            = _mm_and_ps(fscal,cutoff_mask);
 376
 377             /* Calculate temporary vectorial force */
 378             tx               = _mm_mul_ps(fscal,dx20);
 379             ty               = _mm_mul_ps(fscal,dy20);
 380             tz               = _mm_mul_ps(fscal,dz20);
 381
 382             /* Update vectorial force */
 383             fix2             = _mm_add_ps(fix2,tx);
 384             fiy2             = _mm_add_ps(fiy2,ty);
 385             fiz2             = _mm_add_ps(fiz2,tz);
 386
 387             fjptrA             = f+j_coord_offsetA;
 388             fjptrB             = f+j_coord_offsetB;
 389             fjptrC             = f+j_coord_offsetC;
 390             fjptrD             = f+j_coord_offsetD;
 391             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 392
 393             }
 394
 395             /**************************
 396              * CALCULATE INTERACTIONS *
 397              **************************/
 398
 399             if (gmx_mm_any_lt(rsq30,rcutoff2))
 400             {
 401
 402             /* Compute parameters for interactions between i and j atoms */
 403             qq30             = _mm_mul_ps(iq3,jq0);
 404
 405             /* REACTION-FIELD ELECTROSTATICS */
 406             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 407             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 408
 409             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 410
 411             /* Update potential sum for this i atom from the interaction with this j atom. */
 412             velec            = _mm_and_ps(velec,cutoff_mask);
 413             velecsum         = _mm_add_ps(velecsum,velec);
 414
 415             fscal            = felec;
 416
 417             fscal            = _mm_and_ps(fscal,cutoff_mask);
 418
 419             /* Calculate temporary vectorial force */
 420             tx               = _mm_mul_ps(fscal,dx30);
 421             ty               = _mm_mul_ps(fscal,dy30);
 422             tz               = _mm_mul_ps(fscal,dz30);
 423
 424             /* Update vectorial force */
 425             fix3             = _mm_add_ps(fix3,tx);
 426             fiy3             = _mm_add_ps(fiy3,ty);
 427             fiz3             = _mm_add_ps(fiz3,tz);
 428
 429             fjptrA             = f+j_coord_offsetA;
 430             fjptrB             = f+j_coord_offsetB;
 431             fjptrC             = f+j_coord_offsetC;
 432             fjptrD             = f+j_coord_offsetD;
 433             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 434
 435             }
 436
 437             /* Inner loop uses 167 flops */
 438         }
 439
 440         if(jidx<j_index_end)
 441         {
 442
 443             /* Get j neighbor index, and coordinate index */
 444             jnrlistA         = jjnr[jidx];
 445             jnrlistB         = jjnr[jidx+1];
 446             jnrlistC         = jjnr[jidx+2];
 447             jnrlistD         = jjnr[jidx+3];
 448             /* Sign of each element will be negative for non-real atoms.
 449              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 450              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 451              */
 452             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 453             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 454             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 455             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 456             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 457             j_coord_offsetA  = DIM*jnrA;
 458             j_coord_offsetB  = DIM*jnrB;
 459             j_coord_offsetC  = DIM*jnrC;
 460             j_coord_offsetD  = DIM*jnrD;
 461
 462             /* load j atom coordinates */
 463             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 464                                               x+j_coord_offsetC,x+j_coord_offsetD,
 465                                               &jx0,&jy0,&jz0);
 466
 467             /* Calculate displacement vector */
 468             dx00             = _mm_sub_ps(ix0,jx0);
 469             dy00             = _mm_sub_ps(iy0,jy0);
 470             dz00             = _mm_sub_ps(iz0,jz0);
 471             dx10             = _mm_sub_ps(ix1,jx0);
 472             dy10             = _mm_sub_ps(iy1,jy0);
 473             dz10             = _mm_sub_ps(iz1,jz0);
 474             dx20             = _mm_sub_ps(ix2,jx0);
 475             dy20             = _mm_sub_ps(iy2,jy0);
 476             dz20             = _mm_sub_ps(iz2,jz0);
 477             dx30             = _mm_sub_ps(ix3,jx0);
 478             dy30             = _mm_sub_ps(iy3,jy0);
 479             dz30             = _mm_sub_ps(iz3,jz0);
 480
 481             /* Calculate squared distance and things based on it */
 482             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 483             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 484             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 485             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 486
 487             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 488             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 489             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 490             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 491
 492             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 493             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 494             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 495             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 496
 497             /* Load parameters for j particles */
 498             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 499                                                               charge+jnrC+0,charge+jnrD+0);
 500             vdwjidx0A        = 2*vdwtype[jnrA+0];
 501             vdwjidx0B        = 2*vdwtype[jnrB+0];
 502             vdwjidx0C        = 2*vdwtype[jnrC+0];
 503             vdwjidx0D        = 2*vdwtype[jnrD+0];
 504
 505             /**************************
 506              * CALCULATE INTERACTIONS *
 507              **************************/
 508
 509             if (gmx_mm_any_lt(rsq00,rcutoff2))
 510             {
 511
 512             r00              = _mm_mul_ps(rsq00,rinv00);
 513             r00              = _mm_andnot_ps(dummy_mask,r00);
 514
 515             /* Compute parameters for interactions between i and j atoms */
 516             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 517                                          vdwparam+vdwioffset0+vdwjidx0B,
 518                                          vdwparam+vdwioffset0+vdwjidx0C,
 519                                          vdwparam+vdwioffset0+vdwjidx0D,
 520                                          &c6_00,&c12_00);
 521
 522             /* LENNARD-JONES DISPERSION/REPULSION */
 523
 524             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 525             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 526             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 527             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 528             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 529
 530             d                = _mm_sub_ps(r00,rswitch);
 531             d                = _mm_max_ps(d,_mm_setzero_ps());
 532             d2               = _mm_mul_ps(d,d);
 533             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 534
 535             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 536
 537             /* Evaluate switch function */
 538             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 539             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 540             vvdw             = _mm_mul_ps(vvdw,sw);
 541             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 542
 543             /* Update potential sum for this i atom from the interaction with this j atom. */
 544             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 545             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 546             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 547
 548             fscal            = fvdw;
 549
 550             fscal            = _mm_and_ps(fscal,cutoff_mask);
 551
 552             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 553
 554             /* Calculate temporary vectorial force */
 555             tx               = _mm_mul_ps(fscal,dx00);
 556             ty               = _mm_mul_ps(fscal,dy00);
 557             tz               = _mm_mul_ps(fscal,dz00);
 558
 559             /* Update vectorial force */
 560             fix0             = _mm_add_ps(fix0,tx);
 561             fiy0             = _mm_add_ps(fiy0,ty);
 562             fiz0             = _mm_add_ps(fiz0,tz);
 563
 564             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 565             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 566             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 567             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 568             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 569
 570             }
 571
 572             /**************************
 573              * CALCULATE INTERACTIONS *
 574              **************************/
 575
 576             if (gmx_mm_any_lt(rsq10,rcutoff2))
 577             {
 578
 579             /* Compute parameters for interactions between i and j atoms */
 580             qq10             = _mm_mul_ps(iq1,jq0);
 581
 582             /* REACTION-FIELD ELECTROSTATICS */
 583             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 584             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 585
 586             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 587
 588             /* Update potential sum for this i atom from the interaction with this j atom. */
 589             velec            = _mm_and_ps(velec,cutoff_mask);
 590             velec            = _mm_andnot_ps(dummy_mask,velec);
 591             velecsum         = _mm_add_ps(velecsum,velec);
 592
 593             fscal            = felec;
 594
 595             fscal            = _mm_and_ps(fscal,cutoff_mask);
 596
 597             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 598
 599             /* Calculate temporary vectorial force */
 600             tx               = _mm_mul_ps(fscal,dx10);
 601             ty               = _mm_mul_ps(fscal,dy10);
 602             tz               = _mm_mul_ps(fscal,dz10);
 603
 604             /* Update vectorial force */
 605             fix1             = _mm_add_ps(fix1,tx);
 606             fiy1             = _mm_add_ps(fiy1,ty);
 607             fiz1             = _mm_add_ps(fiz1,tz);
 608
 609             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 610             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 611             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 612             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 613             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 614
 615             }
 616
 617             /**************************
 618              * CALCULATE INTERACTIONS *
 619              **************************/
 620
 621             if (gmx_mm_any_lt(rsq20,rcutoff2))
 622             {
 623
 624             /* Compute parameters for interactions between i and j atoms */
 625             qq20             = _mm_mul_ps(iq2,jq0);
 626
 627             /* REACTION-FIELD ELECTROSTATICS */
 628             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 629             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 630
 631             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 632
 633             /* Update potential sum for this i atom from the interaction with this j atom. */
 634             velec            = _mm_and_ps(velec,cutoff_mask);
 635             velec            = _mm_andnot_ps(dummy_mask,velec);
 636             velecsum         = _mm_add_ps(velecsum,velec);
 637
 638             fscal            = felec;
 639
 640             fscal            = _mm_and_ps(fscal,cutoff_mask);
 641
 642             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 643
 644             /* Calculate temporary vectorial force */
 645             tx               = _mm_mul_ps(fscal,dx20);
 646             ty               = _mm_mul_ps(fscal,dy20);
 647             tz               = _mm_mul_ps(fscal,dz20);
 648
 649             /* Update vectorial force */
 650             fix2             = _mm_add_ps(fix2,tx);
 651             fiy2             = _mm_add_ps(fiy2,ty);
 652             fiz2             = _mm_add_ps(fiz2,tz);
 653
 654             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 655             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 656             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 657             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 658             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 659
 660             }
 661
 662             /**************************
 663              * CALCULATE INTERACTIONS *
 664              **************************/
 665
 666             if (gmx_mm_any_lt(rsq30,rcutoff2))
 667             {
 668
 669             /* Compute parameters for interactions between i and j atoms */
 670             qq30             = _mm_mul_ps(iq3,jq0);
 671
 672             /* REACTION-FIELD ELECTROSTATICS */
 673             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 674             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 675
 676             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 677
 678             /* Update potential sum for this i atom from the interaction with this j atom. */
 679             velec            = _mm_and_ps(velec,cutoff_mask);
 680             velec            = _mm_andnot_ps(dummy_mask,velec);
 681             velecsum         = _mm_add_ps(velecsum,velec);
 682
 683             fscal            = felec;
 684
 685             fscal            = _mm_and_ps(fscal,cutoff_mask);
 686
 687             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 688
 689             /* Calculate temporary vectorial force */
 690             tx               = _mm_mul_ps(fscal,dx30);
 691             ty               = _mm_mul_ps(fscal,dy30);
 692             tz               = _mm_mul_ps(fscal,dz30);
 693
 694             /* Update vectorial force */
 695             fix3             = _mm_add_ps(fix3,tx);
 696             fiy3             = _mm_add_ps(fiy3,ty);
 697             fiz3             = _mm_add_ps(fiz3,tz);
 698
 699             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 700             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 701             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 702             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 703             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 704
 705             }
 706
 707             /* Inner loop uses 168 flops */
 708         }
 709
 710         /* End of innermost loop */
 711
 712         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 713                                               f+i_coord_offset,fshift+i_shift_offset);
 714
 715         ggid                        = gid[iidx];
 716         /* Update potential energies */
 717         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 718         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 719
 720         /* Increment number of inner iterations */
 721         inneriter                  += j_index_end - j_index_start;
 722
 723         /* Outer loop uses 26 flops */
 724     }
 725
 726     /* Increment number of outer iterations */
 727     outeriter        += nri;
 728
 729     /* Update outer/inner flops */
 730
 731     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*168);
 732 }
 733 /*
 734  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_single
 735  * Electrostatics interaction: ReactionField
 736  * VdW interaction:            LennardJones
 737  * Geometry:                   Water4-Particle
 738  * Calculate force/pot:        Force
 739  */
 740 void
 741 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_single
 742                     (t_nblist * gmx_restrict                nlist,
 743                      rvec * gmx_restrict                    xx,
 744                      rvec * gmx_restrict                    ff,
 745                      t_forcerec * gmx_restrict              fr,
 746                      t_mdatoms * gmx_restrict               mdatoms,
 747                      nb_kernel_data_t * gmx_restrict        kernel_data,
 748                      t_nrnb * gmx_restrict                  nrnb)
 749 {
 750     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 751      * just 0 for non-waters.
 752      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 753      * jnr indices corresponding to data put in the four positions in the SIMD register.
 754      */
 755     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 756     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 757     int              jnrA,jnrB,jnrC,jnrD;
 758     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 759     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 760     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 761     real             rcutoff_scalar;
 762     real             *shiftvec,*fshift,*x,*f;
 763     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 764     real             scratch[4*DIM];
 765     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 766     int              vdwioffset0;
 767     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 768     int              vdwioffset1;
 769     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 770     int              vdwioffset2;
 771     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 772     int              vdwioffset3;
 773     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 774     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 775     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 776     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 777     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 778     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 779     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 780     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 781     real             *charge;
 782     int              nvdwtype;
 783     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 784     int              *vdwtype;
 785     real             *vdwparam;
 786     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 787     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 788     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 789     real             rswitch_scalar,d_scalar;
 790     __m128           dummy_mask,cutoff_mask;
 791     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 792     __m128           one     = _mm_set1_ps(1.0);
 793     __m128           two     = _mm_set1_ps(2.0);
 794     x                = xx[0];
 795     f                = ff[0];
 796
 797     nri              = nlist->nri;
 798     iinr             = nlist->iinr;
 799     jindex           = nlist->jindex;
 800     jjnr             = nlist->jjnr;
 801     shiftidx         = nlist->shift;
 802     gid              = nlist->gid;
 803     shiftvec         = fr->shift_vec[0];
 804     fshift           = fr->fshift[0];
 805     facel            = _mm_set1_ps(fr->epsfac);
 806     charge           = mdatoms->chargeA;
 807     krf              = _mm_set1_ps(fr->ic->k_rf);
 808     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 809     crf              = _mm_set1_ps(fr->ic->c_rf);
 810     nvdwtype         = fr->ntype;
 811     vdwparam         = fr->nbfp;
 812     vdwtype          = mdatoms->typeA;
 813
 814     /* Setup water-specific parameters */
 815     inr              = nlist->iinr[0];
 816     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 817     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 818     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 819     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 820
 821     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 822     rcutoff_scalar   = fr->rcoulomb;
 823     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 824     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 825
 826     rswitch_scalar   = fr->rvdw_switch;
 827     rswitch          = _mm_set1_ps(rswitch_scalar);
 828     /* Setup switch parameters */
 829     d_scalar         = rcutoff_scalar-rswitch_scalar;
 830     d                = _mm_set1_ps(d_scalar);
 831     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 832     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 833     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 834     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 835     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 836     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 837
 838     /* Avoid stupid compiler warnings */
 839     jnrA = jnrB = jnrC = jnrD = 0;
 840     j_coord_offsetA = 0;
 841     j_coord_offsetB = 0;
 842     j_coord_offsetC = 0;
 843     j_coord_offsetD = 0;
 844
 845     outeriter        = 0;
 846     inneriter        = 0;
 847
 848     for(iidx=0;iidx<4*DIM;iidx++)
 849     {
 850         scratch[iidx] = 0.0;
 851     }
 852
 853     /* Start outer loop over neighborlists */
 854     for(iidx=0; iidx<nri; iidx++)
 855     {
 856         /* Load shift vector for this list */
 857         i_shift_offset   = DIM*shiftidx[iidx];
 858
 859         /* Load limits for loop over neighbors */
 860         j_index_start    = jindex[iidx];
 861         j_index_end      = jindex[iidx+1];
 862
 863         /* Get outer coordinate index */
 864         inr              = iinr[iidx];
 865         i_coord_offset   = DIM*inr;
 866
 867         /* Load i particle coords and add shift vector */
 868         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 869                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 870
 871         fix0             = _mm_setzero_ps();
 872         fiy0             = _mm_setzero_ps();
 873         fiz0             = _mm_setzero_ps();
 874         fix1             = _mm_setzero_ps();
 875         fiy1             = _mm_setzero_ps();
 876         fiz1             = _mm_setzero_ps();
 877         fix2             = _mm_setzero_ps();
 878         fiy2             = _mm_setzero_ps();
 879         fiz2             = _mm_setzero_ps();
 880         fix3             = _mm_setzero_ps();
 881         fiy3             = _mm_setzero_ps();
 882         fiz3             = _mm_setzero_ps();
 883
 884         /* Start inner kernel loop */
 885         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 886         {
 887
 888             /* Get j neighbor index, and coordinate index */
 889             jnrA             = jjnr[jidx];
 890             jnrB             = jjnr[jidx+1];
 891             jnrC             = jjnr[jidx+2];
 892             jnrD             = jjnr[jidx+3];
 893             j_coord_offsetA  = DIM*jnrA;
 894             j_coord_offsetB  = DIM*jnrB;
 895             j_coord_offsetC  = DIM*jnrC;
 896             j_coord_offsetD  = DIM*jnrD;
 897
 898             /* load j atom coordinates */
 899             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 900                                               x+j_coord_offsetC,x+j_coord_offsetD,
 901                                               &jx0,&jy0,&jz0);
 902
 903             /* Calculate displacement vector */
 904             dx00             = _mm_sub_ps(ix0,jx0);
 905             dy00             = _mm_sub_ps(iy0,jy0);
 906             dz00             = _mm_sub_ps(iz0,jz0);
 907             dx10             = _mm_sub_ps(ix1,jx0);
 908             dy10             = _mm_sub_ps(iy1,jy0);
 909             dz10             = _mm_sub_ps(iz1,jz0);
 910             dx20             = _mm_sub_ps(ix2,jx0);
 911             dy20             = _mm_sub_ps(iy2,jy0);
 912             dz20             = _mm_sub_ps(iz2,jz0);
 913             dx30             = _mm_sub_ps(ix3,jx0);
 914             dy30             = _mm_sub_ps(iy3,jy0);
 915             dz30             = _mm_sub_ps(iz3,jz0);
 916
 917             /* Calculate squared distance and things based on it */
 918             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 919             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 920             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 921             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 922
 923             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 924             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 925             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 926             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 927
 928             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 929             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 930             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 931             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 932
 933             /* Load parameters for j particles */
 934             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 935                                                               charge+jnrC+0,charge+jnrD+0);
 936             vdwjidx0A        = 2*vdwtype[jnrA+0];
 937             vdwjidx0B        = 2*vdwtype[jnrB+0];
 938             vdwjidx0C        = 2*vdwtype[jnrC+0];
 939             vdwjidx0D        = 2*vdwtype[jnrD+0];
 940
 941             /**************************
 942              * CALCULATE INTERACTIONS *
 943              **************************/
 944
 945             if (gmx_mm_any_lt(rsq00,rcutoff2))
 946             {
 947
 948             r00              = _mm_mul_ps(rsq00,rinv00);
 949
 950             /* Compute parameters for interactions between i and j atoms */
 951             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 952                                          vdwparam+vdwioffset0+vdwjidx0B,
 953                                          vdwparam+vdwioffset0+vdwjidx0C,
 954                                          vdwparam+vdwioffset0+vdwjidx0D,
 955                                          &c6_00,&c12_00);
 956
 957             /* LENNARD-JONES DISPERSION/REPULSION */
 958
 959             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 960             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 961             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 962             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 963             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 964
 965             d                = _mm_sub_ps(r00,rswitch);
 966             d                = _mm_max_ps(d,_mm_setzero_ps());
 967             d2               = _mm_mul_ps(d,d);
 968             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 969
 970             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 971
 972             /* Evaluate switch function */
 973             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 974             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 975             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 976
 977             fscal            = fvdw;
 978
 979             fscal            = _mm_and_ps(fscal,cutoff_mask);
 980
 981             /* Calculate temporary vectorial force */
 982             tx               = _mm_mul_ps(fscal,dx00);
 983             ty               = _mm_mul_ps(fscal,dy00);
 984             tz               = _mm_mul_ps(fscal,dz00);
 985
 986             /* Update vectorial force */
 987             fix0             = _mm_add_ps(fix0,tx);
 988             fiy0             = _mm_add_ps(fiy0,ty);
 989             fiz0             = _mm_add_ps(fiz0,tz);
 990
 991             fjptrA             = f+j_coord_offsetA;
 992             fjptrB             = f+j_coord_offsetB;
 993             fjptrC             = f+j_coord_offsetC;
 994             fjptrD             = f+j_coord_offsetD;
 995             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 996
 997             }
 998
 999             /**************************
1000              * CALCULATE INTERACTIONS *
1001              **************************/
1002
1003             if (gmx_mm_any_lt(rsq10,rcutoff2))
1004             {
1005
1006             /* Compute parameters for interactions between i and j atoms */
1007             qq10             = _mm_mul_ps(iq1,jq0);
1008
1009             /* REACTION-FIELD ELECTROSTATICS */
1010             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1011
1012             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1013
1014             fscal            = felec;
1015
1016             fscal            = _mm_and_ps(fscal,cutoff_mask);
1017
1018             /* Calculate temporary vectorial force */
1019             tx               = _mm_mul_ps(fscal,dx10);
1020             ty               = _mm_mul_ps(fscal,dy10);
1021             tz               = _mm_mul_ps(fscal,dz10);
1022
1023             /* Update vectorial force */
1024             fix1             = _mm_add_ps(fix1,tx);
1025             fiy1             = _mm_add_ps(fiy1,ty);
1026             fiz1             = _mm_add_ps(fiz1,tz);
1027
1028             fjptrA             = f+j_coord_offsetA;
1029             fjptrB             = f+j_coord_offsetB;
1030             fjptrC             = f+j_coord_offsetC;
1031             fjptrD             = f+j_coord_offsetD;
1032             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1033
1034             }
1035
1036             /**************************
1037              * CALCULATE INTERACTIONS *
1038              **************************/
1039
1040             if (gmx_mm_any_lt(rsq20,rcutoff2))
1041             {
1042
1043             /* Compute parameters for interactions between i and j atoms */
1044             qq20             = _mm_mul_ps(iq2,jq0);
1045
1046             /* REACTION-FIELD ELECTROSTATICS */
1047             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1048
1049             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1050
1051             fscal            = felec;
1052
1053             fscal            = _mm_and_ps(fscal,cutoff_mask);
1054
1055             /* Calculate temporary vectorial force */
1056             tx               = _mm_mul_ps(fscal,dx20);
1057             ty               = _mm_mul_ps(fscal,dy20);
1058             tz               = _mm_mul_ps(fscal,dz20);
1059
1060             /* Update vectorial force */
1061             fix2             = _mm_add_ps(fix2,tx);
1062             fiy2             = _mm_add_ps(fiy2,ty);
1063             fiz2             = _mm_add_ps(fiz2,tz);
1064
1065             fjptrA             = f+j_coord_offsetA;
1066             fjptrB             = f+j_coord_offsetB;
1067             fjptrC             = f+j_coord_offsetC;
1068             fjptrD             = f+j_coord_offsetD;
1069             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1070
1071             }
1072
1073             /**************************
1074              * CALCULATE INTERACTIONS *
1075              **************************/
1076
1077             if (gmx_mm_any_lt(rsq30,rcutoff2))
1078             {
1079
1080             /* Compute parameters for interactions between i and j atoms */
1081             qq30             = _mm_mul_ps(iq3,jq0);
1082
1083             /* REACTION-FIELD ELECTROSTATICS */
1084             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1085
1086             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1087
1088             fscal            = felec;
1089
1090             fscal            = _mm_and_ps(fscal,cutoff_mask);
1091
1092             /* Calculate temporary vectorial force */
1093             tx               = _mm_mul_ps(fscal,dx30);
1094             ty               = _mm_mul_ps(fscal,dy30);
1095             tz               = _mm_mul_ps(fscal,dz30);
1096
1097             /* Update vectorial force */
1098             fix3             = _mm_add_ps(fix3,tx);
1099             fiy3             = _mm_add_ps(fiy3,ty);
1100             fiz3             = _mm_add_ps(fiz3,tz);
1101
1102             fjptrA             = f+j_coord_offsetA;
1103             fjptrB             = f+j_coord_offsetB;
1104             fjptrC             = f+j_coord_offsetC;
1105             fjptrD             = f+j_coord_offsetD;
1106             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1107
1108             }
1109
1110             /* Inner loop uses 146 flops */
1111         }
1112
1113         if(jidx<j_index_end)
1114         {
1115
1116             /* Get j neighbor index, and coordinate index */
1117             jnrlistA         = jjnr[jidx];
1118             jnrlistB         = jjnr[jidx+1];
1119             jnrlistC         = jjnr[jidx+2];
1120             jnrlistD         = jjnr[jidx+3];
1121             /* Sign of each element will be negative for non-real atoms.
1122              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1123              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1124              */
1125             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1126             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1127             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1128             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1129             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1130             j_coord_offsetA  = DIM*jnrA;
1131             j_coord_offsetB  = DIM*jnrB;
1132             j_coord_offsetC  = DIM*jnrC;
1133             j_coord_offsetD  = DIM*jnrD;
1134
1135             /* load j atom coordinates */
1136             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1137                                               x+j_coord_offsetC,x+j_coord_offsetD,
1138                                               &jx0,&jy0,&jz0);
1139
1140             /* Calculate displacement vector */
1141             dx00             = _mm_sub_ps(ix0,jx0);
1142             dy00             = _mm_sub_ps(iy0,jy0);
1143             dz00             = _mm_sub_ps(iz0,jz0);
1144             dx10             = _mm_sub_ps(ix1,jx0);
1145             dy10             = _mm_sub_ps(iy1,jy0);
1146             dz10             = _mm_sub_ps(iz1,jz0);
1147             dx20             = _mm_sub_ps(ix2,jx0);
1148             dy20             = _mm_sub_ps(iy2,jy0);
1149             dz20             = _mm_sub_ps(iz2,jz0);
1150             dx30             = _mm_sub_ps(ix3,jx0);
1151             dy30             = _mm_sub_ps(iy3,jy0);
1152             dz30             = _mm_sub_ps(iz3,jz0);
1153
1154             /* Calculate squared distance and things based on it */
1155             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1156             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1157             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1158             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1159
1160             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1161             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1162             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1163             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1164
1165             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1166             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1167             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1168             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1169
1170             /* Load parameters for j particles */
1171             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1172                                                               charge+jnrC+0,charge+jnrD+0);
1173             vdwjidx0A        = 2*vdwtype[jnrA+0];
1174             vdwjidx0B        = 2*vdwtype[jnrB+0];
1175             vdwjidx0C        = 2*vdwtype[jnrC+0];
1176             vdwjidx0D        = 2*vdwtype[jnrD+0];
1177
1178             /**************************
1179              * CALCULATE INTERACTIONS *
1180              **************************/
1181
1182             if (gmx_mm_any_lt(rsq00,rcutoff2))
1183             {
1184
1185             r00              = _mm_mul_ps(rsq00,rinv00);
1186             r00              = _mm_andnot_ps(dummy_mask,r00);
1187
1188             /* Compute parameters for interactions between i and j atoms */
1189             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1190                                          vdwparam+vdwioffset0+vdwjidx0B,
1191                                          vdwparam+vdwioffset0+vdwjidx0C,
1192                                          vdwparam+vdwioffset0+vdwjidx0D,
1193                                          &c6_00,&c12_00);
1194
1195             /* LENNARD-JONES DISPERSION/REPULSION */
1196
1197             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1198             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1199             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1200             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1201             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1202
1203             d                = _mm_sub_ps(r00,rswitch);
1204             d                = _mm_max_ps(d,_mm_setzero_ps());
1205             d2               = _mm_mul_ps(d,d);
1206             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1207
1208             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1209
1210             /* Evaluate switch function */
1211             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1212             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1213             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1214
1215             fscal            = fvdw;
1216
1217             fscal            = _mm_and_ps(fscal,cutoff_mask);
1218
1219             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1220
1221             /* Calculate temporary vectorial force */
1222             tx               = _mm_mul_ps(fscal,dx00);
1223             ty               = _mm_mul_ps(fscal,dy00);
1224             tz               = _mm_mul_ps(fscal,dz00);
1225
1226             /* Update vectorial force */
1227             fix0             = _mm_add_ps(fix0,tx);
1228             fiy0             = _mm_add_ps(fiy0,ty);
1229             fiz0             = _mm_add_ps(fiz0,tz);
1230
1231             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1232             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1233             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1234             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1235             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1236
1237             }
1238
1239             /**************************
1240              * CALCULATE INTERACTIONS *
1241              **************************/
1242
1243             if (gmx_mm_any_lt(rsq10,rcutoff2))
1244             {
1245
1246             /* Compute parameters for interactions between i and j atoms */
1247             qq10             = _mm_mul_ps(iq1,jq0);
1248
1249             /* REACTION-FIELD ELECTROSTATICS */
1250             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1251
1252             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1253
1254             fscal            = felec;
1255
1256             fscal            = _mm_and_ps(fscal,cutoff_mask);
1257
1258             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1259
1260             /* Calculate temporary vectorial force */
1261             tx               = _mm_mul_ps(fscal,dx10);
1262             ty               = _mm_mul_ps(fscal,dy10);
1263             tz               = _mm_mul_ps(fscal,dz10);
1264
1265             /* Update vectorial force */
1266             fix1             = _mm_add_ps(fix1,tx);
1267             fiy1             = _mm_add_ps(fiy1,ty);
1268             fiz1             = _mm_add_ps(fiz1,tz);
1269
1270             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1271             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1272             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1273             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1274             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1275
1276             }
1277
1278             /**************************
1279              * CALCULATE INTERACTIONS *
1280              **************************/
1281
1282             if (gmx_mm_any_lt(rsq20,rcutoff2))
1283             {
1284
1285             /* Compute parameters for interactions between i and j atoms */
1286             qq20             = _mm_mul_ps(iq2,jq0);
1287
1288             /* REACTION-FIELD ELECTROSTATICS */
1289             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1290
1291             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1292
1293             fscal            = felec;
1294
1295             fscal            = _mm_and_ps(fscal,cutoff_mask);
1296
1297             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1298
1299             /* Calculate temporary vectorial force */
1300             tx               = _mm_mul_ps(fscal,dx20);
1301             ty               = _mm_mul_ps(fscal,dy20);
1302             tz               = _mm_mul_ps(fscal,dz20);
1303
1304             /* Update vectorial force */
1305             fix2             = _mm_add_ps(fix2,tx);
1306             fiy2             = _mm_add_ps(fiy2,ty);
1307             fiz2             = _mm_add_ps(fiz2,tz);
1308
1309             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1310             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1311             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1312             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1313             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1314
1315             }
1316
1317             /**************************
1318              * CALCULATE INTERACTIONS *
1319              **************************/
1320
1321             if (gmx_mm_any_lt(rsq30,rcutoff2))
1322             {
1323
1324             /* Compute parameters for interactions between i and j atoms */
1325             qq30             = _mm_mul_ps(iq3,jq0);
1326
1327             /* REACTION-FIELD ELECTROSTATICS */
1328             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1329
1330             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1331
1332             fscal            = felec;
1333
1334             fscal            = _mm_and_ps(fscal,cutoff_mask);
1335
1336             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1337
1338             /* Calculate temporary vectorial force */
1339             tx               = _mm_mul_ps(fscal,dx30);
1340             ty               = _mm_mul_ps(fscal,dy30);
1341             tz               = _mm_mul_ps(fscal,dz30);
1342
1343             /* Update vectorial force */
1344             fix3             = _mm_add_ps(fix3,tx);
1345             fiy3             = _mm_add_ps(fiy3,ty);
1346             fiz3             = _mm_add_ps(fiz3,tz);
1347
1348             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1349             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1350             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1351             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1352             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1353
1354             }
1355
1356             /* Inner loop uses 147 flops */
1357         }
1358
1359         /* End of innermost loop */
1360
1361         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1362                                               f+i_coord_offset,fshift+i_shift_offset);
1363
1364         /* Increment number of inner iterations */
1365         inneriter                  += j_index_end - j_index_start;
1366
1367         /* Outer loop uses 24 flops */
1368     }
1369
1370     /* Increment number of outer iterations */
1371     outeriter        += nri;
1372
1373     /* Update outer/inner flops */
1374
1375     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*147);
1376 }