src/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_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_ElecEwSw_VdwLJSw_GeomP1P1_VF_sse2_single
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_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              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  72     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  73     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  74     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  75     real             *charge;
  76     int              nvdwtype;
  77     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  78     int              *vdwtype;
  79     real             *vdwparam;
  80     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  81     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  82     __m128i          ewitab;
  83     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  84     real             *ewtab;
  85     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  86     real             rswitch_scalar,d_scalar;
  87     __m128           dummy_mask,cutoff_mask;
  88     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  89     __m128           one     = _mm_set1_ps(1.0);
  90     __m128           two     = _mm_set1_ps(2.0);
  91     x                = xx[0];
  92     f                = ff[0];
  93
  94     nri              = nlist->nri;
  95     iinr             = nlist->iinr;
  96     jindex           = nlist->jindex;
  97     jjnr             = nlist->jjnr;
  98     shiftidx         = nlist->shift;
  99     gid              = nlist->gid;
 100     shiftvec         = fr->shift_vec[0];
 101     fshift           = fr->fshift[0];
 102     facel            = _mm_set1_ps(fr->epsfac);
 103     charge           = mdatoms->chargeA;
 104     nvdwtype         = fr->ntype;
 105     vdwparam         = fr->nbfp;
 106     vdwtype          = mdatoms->typeA;
 107
 108     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 109     ewtab            = fr->ic->tabq_coul_FDV0;
 110     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 111     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 112
 113     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 114     rcutoff_scalar   = fr->rcoulomb;
 115     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 116     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 117
 118     rswitch_scalar   = fr->rcoulomb_switch;
 119     rswitch          = _mm_set1_ps(rswitch_scalar);
 120     /* Setup switch parameters */
 121     d_scalar         = rcutoff_scalar-rswitch_scalar;
 122     d                = _mm_set1_ps(d_scalar);
 123     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 124     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 125     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 126     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 127     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 128     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 129
 130     /* Avoid stupid compiler warnings */
 131     jnrA = jnrB = jnrC = jnrD = 0;
 132     j_coord_offsetA = 0;
 133     j_coord_offsetB = 0;
 134     j_coord_offsetC = 0;
 135     j_coord_offsetD = 0;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     for(iidx=0;iidx<4*DIM;iidx++)
 141     {
 142         scratch[iidx] = 0.0;
 143     }
 144
 145     /* Start outer loop over neighborlists */
 146     for(iidx=0; iidx<nri; iidx++)
 147     {
 148         /* Load shift vector for this list */
 149         i_shift_offset   = DIM*shiftidx[iidx];
 150
 151         /* Load limits for loop over neighbors */
 152         j_index_start    = jindex[iidx];
 153         j_index_end      = jindex[iidx+1];
 154
 155         /* Get outer coordinate index */
 156         inr              = iinr[iidx];
 157         i_coord_offset   = DIM*inr;
 158
 159         /* Load i particle coords and add shift vector */
 160         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 161
 162         fix0             = _mm_setzero_ps();
 163         fiy0             = _mm_setzero_ps();
 164         fiz0             = _mm_setzero_ps();
 165
 166         /* Load parameters for i particles */
 167         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 168         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 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             j_coord_offsetA  = DIM*jnrA;
 184             j_coord_offsetB  = DIM*jnrB;
 185             j_coord_offsetC  = DIM*jnrC;
 186             j_coord_offsetD  = DIM*jnrD;
 187
 188             /* load j atom coordinates */
 189             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 190                                               x+j_coord_offsetC,x+j_coord_offsetD,
 191                                               &jx0,&jy0,&jz0);
 192
 193             /* Calculate displacement vector */
 194             dx00             = _mm_sub_ps(ix0,jx0);
 195             dy00             = _mm_sub_ps(iy0,jy0);
 196             dz00             = _mm_sub_ps(iz0,jz0);
 197
 198             /* Calculate squared distance and things based on it */
 199             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 200
 201             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 202
 203             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 204
 205             /* Load parameters for j particles */
 206             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 207                                                               charge+jnrC+0,charge+jnrD+0);
 208             vdwjidx0A        = 2*vdwtype[jnrA+0];
 209             vdwjidx0B        = 2*vdwtype[jnrB+0];
 210             vdwjidx0C        = 2*vdwtype[jnrC+0];
 211             vdwjidx0D        = 2*vdwtype[jnrD+0];
 212
 213             /**************************
 214              * CALCULATE INTERACTIONS *
 215              **************************/
 216
 217             if (gmx_mm_any_lt(rsq00,rcutoff2))
 218             {
 219
 220             r00              = _mm_mul_ps(rsq00,rinv00);
 221
 222             /* Compute parameters for interactions between i and j atoms */
 223             qq00             = _mm_mul_ps(iq0,jq0);
 224             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 225                                          vdwparam+vdwioffset0+vdwjidx0B,
 226                                          vdwparam+vdwioffset0+vdwjidx0C,
 227                                          vdwparam+vdwioffset0+vdwjidx0D,
 228                                          &c6_00,&c12_00);
 229
 230             /* EWALD ELECTROSTATICS */
 231
 232             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 233             ewrt             = _mm_mul_ps(r00,ewtabscale);
 234             ewitab           = _mm_cvttps_epi32(ewrt);
 235             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 236             ewitab           = _mm_slli_epi32(ewitab,2);
 237             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 238             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 239             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 240             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 241             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 242             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 243             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 244             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 245             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 246
 247             /* LENNARD-JONES DISPERSION/REPULSION */
 248
 249             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 250             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 251             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 252             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 253             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 254
 255             d                = _mm_sub_ps(r00,rswitch);
 256             d                = _mm_max_ps(d,_mm_setzero_ps());
 257             d2               = _mm_mul_ps(d,d);
 258             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)))))));
 259
 260             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 261
 262             /* Evaluate switch function */
 263             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 264             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
 265             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 266             velec            = _mm_mul_ps(velec,sw);
 267             vvdw             = _mm_mul_ps(vvdw,sw);
 268             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 269
 270             /* Update potential sum for this i atom from the interaction with this j atom. */
 271             velec            = _mm_and_ps(velec,cutoff_mask);
 272             velecsum         = _mm_add_ps(velecsum,velec);
 273             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 274             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 275
 276             fscal            = _mm_add_ps(felec,fvdw);
 277
 278             fscal            = _mm_and_ps(fscal,cutoff_mask);
 279
 280             /* Calculate temporary vectorial force */
 281             tx               = _mm_mul_ps(fscal,dx00);
 282             ty               = _mm_mul_ps(fscal,dy00);
 283             tz               = _mm_mul_ps(fscal,dz00);
 284
 285             /* Update vectorial force */
 286             fix0             = _mm_add_ps(fix0,tx);
 287             fiy0             = _mm_add_ps(fiy0,ty);
 288             fiz0             = _mm_add_ps(fiz0,tz);
 289
 290             fjptrA             = f+j_coord_offsetA;
 291             fjptrB             = f+j_coord_offsetB;
 292             fjptrC             = f+j_coord_offsetC;
 293             fjptrD             = f+j_coord_offsetD;
 294             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 295
 296             }
 297
 298             /* Inner loop uses 83 flops */
 299         }
 300
 301         if(jidx<j_index_end)
 302         {
 303
 304             /* Get j neighbor index, and coordinate index */
 305             jnrlistA         = jjnr[jidx];
 306             jnrlistB         = jjnr[jidx+1];
 307             jnrlistC         = jjnr[jidx+2];
 308             jnrlistD         = jjnr[jidx+3];
 309             /* Sign of each element will be negative for non-real atoms.
 310              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 311              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 312              */
 313             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 314             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 315             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 316             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 317             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 318             j_coord_offsetA  = DIM*jnrA;
 319             j_coord_offsetB  = DIM*jnrB;
 320             j_coord_offsetC  = DIM*jnrC;
 321             j_coord_offsetD  = DIM*jnrD;
 322
 323             /* load j atom coordinates */
 324             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 325                                               x+j_coord_offsetC,x+j_coord_offsetD,
 326                                               &jx0,&jy0,&jz0);
 327
 328             /* Calculate displacement vector */
 329             dx00             = _mm_sub_ps(ix0,jx0);
 330             dy00             = _mm_sub_ps(iy0,jy0);
 331             dz00             = _mm_sub_ps(iz0,jz0);
 332
 333             /* Calculate squared distance and things based on it */
 334             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 335
 336             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 337
 338             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 339
 340             /* Load parameters for j particles */
 341             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 342                                                               charge+jnrC+0,charge+jnrD+0);
 343             vdwjidx0A        = 2*vdwtype[jnrA+0];
 344             vdwjidx0B        = 2*vdwtype[jnrB+0];
 345             vdwjidx0C        = 2*vdwtype[jnrC+0];
 346             vdwjidx0D        = 2*vdwtype[jnrD+0];
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             if (gmx_mm_any_lt(rsq00,rcutoff2))
 353             {
 354
 355             r00              = _mm_mul_ps(rsq00,rinv00);
 356             r00              = _mm_andnot_ps(dummy_mask,r00);
 357
 358             /* Compute parameters for interactions between i and j atoms */
 359             qq00             = _mm_mul_ps(iq0,jq0);
 360             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 361                                          vdwparam+vdwioffset0+vdwjidx0B,
 362                                          vdwparam+vdwioffset0+vdwjidx0C,
 363                                          vdwparam+vdwioffset0+vdwjidx0D,
 364                                          &c6_00,&c12_00);
 365
 366             /* EWALD ELECTROSTATICS */
 367
 368             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 369             ewrt             = _mm_mul_ps(r00,ewtabscale);
 370             ewitab           = _mm_cvttps_epi32(ewrt);
 371             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 372             ewitab           = _mm_slli_epi32(ewitab,2);
 373             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 374             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 375             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 376             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 377             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 378             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 379             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 380             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 381             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 382
 383             /* LENNARD-JONES DISPERSION/REPULSION */
 384
 385             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 386             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 387             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 388             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 389             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 390
 391             d                = _mm_sub_ps(r00,rswitch);
 392             d                = _mm_max_ps(d,_mm_setzero_ps());
 393             d2               = _mm_mul_ps(d,d);
 394             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)))))));
 395
 396             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 397
 398             /* Evaluate switch function */
 399             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 400             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
 401             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 402             velec            = _mm_mul_ps(velec,sw);
 403             vvdw             = _mm_mul_ps(vvdw,sw);
 404             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 405
 406             /* Update potential sum for this i atom from the interaction with this j atom. */
 407             velec            = _mm_and_ps(velec,cutoff_mask);
 408             velec            = _mm_andnot_ps(dummy_mask,velec);
 409             velecsum         = _mm_add_ps(velecsum,velec);
 410             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 411             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 412             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 413
 414             fscal            = _mm_add_ps(felec,fvdw);
 415
 416             fscal            = _mm_and_ps(fscal,cutoff_mask);
 417
 418             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = _mm_mul_ps(fscal,dx00);
 422             ty               = _mm_mul_ps(fscal,dy00);
 423             tz               = _mm_mul_ps(fscal,dz00);
 424
 425             /* Update vectorial force */
 426             fix0             = _mm_add_ps(fix0,tx);
 427             fiy0             = _mm_add_ps(fiy0,ty);
 428             fiz0             = _mm_add_ps(fiz0,tz);
 429
 430             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 431             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 432             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 433             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 434             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 435
 436             }
 437
 438             /* Inner loop uses 84 flops */
 439         }
 440
 441         /* End of innermost loop */
 442
 443         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 444                                               f+i_coord_offset,fshift+i_shift_offset);
 445
 446         ggid                        = gid[iidx];
 447         /* Update potential energies */
 448         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 449         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 450
 451         /* Increment number of inner iterations */
 452         inneriter                  += j_index_end - j_index_start;
 453
 454         /* Outer loop uses 9 flops */
 455     }
 456
 457     /* Increment number of outer iterations */
 458     outeriter        += nri;
 459
 460     /* Update outer/inner flops */
 461
 462     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*84);
 463 }
 464 /*
 465  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_sse2_single
 466  * Electrostatics interaction: Ewald
 467  * VdW interaction:            LennardJones
 468  * Geometry:                   Particle-Particle
 469  * Calculate force/pot:        Force
 470  */
 471 void
 472 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_sse2_single
 473                     (t_nblist * gmx_restrict                nlist,
 474                      rvec * gmx_restrict                    xx,
 475                      rvec * gmx_restrict                    ff,
 476                      t_forcerec * gmx_restrict              fr,
 477                      t_mdatoms * gmx_restrict               mdatoms,
 478                      nb_kernel_data_t * gmx_restrict        kernel_data,
 479                      t_nrnb * gmx_restrict                  nrnb)
 480 {
 481     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 482      * just 0 for non-waters.
 483      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 484      * jnr indices corresponding to data put in the four positions in the SIMD register.
 485      */
 486     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 487     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 488     int              jnrA,jnrB,jnrC,jnrD;
 489     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 490     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 491     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 492     real             rcutoff_scalar;
 493     real             *shiftvec,*fshift,*x,*f;
 494     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 495     real             scratch[4*DIM];
 496     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 497     int              vdwioffset0;
 498     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 499     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 500     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 501     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 502     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 503     real             *charge;
 504     int              nvdwtype;
 505     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 506     int              *vdwtype;
 507     real             *vdwparam;
 508     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 509     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 510     __m128i          ewitab;
 511     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 512     real             *ewtab;
 513     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 514     real             rswitch_scalar,d_scalar;
 515     __m128           dummy_mask,cutoff_mask;
 516     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 517     __m128           one     = _mm_set1_ps(1.0);
 518     __m128           two     = _mm_set1_ps(2.0);
 519     x                = xx[0];
 520     f                = ff[0];
 521
 522     nri              = nlist->nri;
 523     iinr             = nlist->iinr;
 524     jindex           = nlist->jindex;
 525     jjnr             = nlist->jjnr;
 526     shiftidx         = nlist->shift;
 527     gid              = nlist->gid;
 528     shiftvec         = fr->shift_vec[0];
 529     fshift           = fr->fshift[0];
 530     facel            = _mm_set1_ps(fr->epsfac);
 531     charge           = mdatoms->chargeA;
 532     nvdwtype         = fr->ntype;
 533     vdwparam         = fr->nbfp;
 534     vdwtype          = mdatoms->typeA;
 535
 536     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 537     ewtab            = fr->ic->tabq_coul_FDV0;
 538     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 539     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 540
 541     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 542     rcutoff_scalar   = fr->rcoulomb;
 543     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 544     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 545
 546     rswitch_scalar   = fr->rcoulomb_switch;
 547     rswitch          = _mm_set1_ps(rswitch_scalar);
 548     /* Setup switch parameters */
 549     d_scalar         = rcutoff_scalar-rswitch_scalar;
 550     d                = _mm_set1_ps(d_scalar);
 551     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 552     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 553     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 554     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 555     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 556     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 557
 558     /* Avoid stupid compiler warnings */
 559     jnrA = jnrB = jnrC = jnrD = 0;
 560     j_coord_offsetA = 0;
 561     j_coord_offsetB = 0;
 562     j_coord_offsetC = 0;
 563     j_coord_offsetD = 0;
 564
 565     outeriter        = 0;
 566     inneriter        = 0;
 567
 568     for(iidx=0;iidx<4*DIM;iidx++)
 569     {
 570         scratch[iidx] = 0.0;
 571     }
 572
 573     /* Start outer loop over neighborlists */
 574     for(iidx=0; iidx<nri; iidx++)
 575     {
 576         /* Load shift vector for this list */
 577         i_shift_offset   = DIM*shiftidx[iidx];
 578
 579         /* Load limits for loop over neighbors */
 580         j_index_start    = jindex[iidx];
 581         j_index_end      = jindex[iidx+1];
 582
 583         /* Get outer coordinate index */
 584         inr              = iinr[iidx];
 585         i_coord_offset   = DIM*inr;
 586
 587         /* Load i particle coords and add shift vector */
 588         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 589
 590         fix0             = _mm_setzero_ps();
 591         fiy0             = _mm_setzero_ps();
 592         fiz0             = _mm_setzero_ps();
 593
 594         /* Load parameters for i particles */
 595         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 596         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 597
 598         /* Start inner kernel loop */
 599         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 600         {
 601
 602             /* Get j neighbor index, and coordinate index */
 603             jnrA             = jjnr[jidx];
 604             jnrB             = jjnr[jidx+1];
 605             jnrC             = jjnr[jidx+2];
 606             jnrD             = jjnr[jidx+3];
 607             j_coord_offsetA  = DIM*jnrA;
 608             j_coord_offsetB  = DIM*jnrB;
 609             j_coord_offsetC  = DIM*jnrC;
 610             j_coord_offsetD  = DIM*jnrD;
 611
 612             /* load j atom coordinates */
 613             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 614                                               x+j_coord_offsetC,x+j_coord_offsetD,
 615                                               &jx0,&jy0,&jz0);
 616
 617             /* Calculate displacement vector */
 618             dx00             = _mm_sub_ps(ix0,jx0);
 619             dy00             = _mm_sub_ps(iy0,jy0);
 620             dz00             = _mm_sub_ps(iz0,jz0);
 621
 622             /* Calculate squared distance and things based on it */
 623             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 624
 625             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 626
 627             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 628
 629             /* Load parameters for j particles */
 630             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 631                                                               charge+jnrC+0,charge+jnrD+0);
 632             vdwjidx0A        = 2*vdwtype[jnrA+0];
 633             vdwjidx0B        = 2*vdwtype[jnrB+0];
 634             vdwjidx0C        = 2*vdwtype[jnrC+0];
 635             vdwjidx0D        = 2*vdwtype[jnrD+0];
 636
 637             /**************************
 638              * CALCULATE INTERACTIONS *
 639              **************************/
 640
 641             if (gmx_mm_any_lt(rsq00,rcutoff2))
 642             {
 643
 644             r00              = _mm_mul_ps(rsq00,rinv00);
 645
 646             /* Compute parameters for interactions between i and j atoms */
 647             qq00             = _mm_mul_ps(iq0,jq0);
 648             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 649                                          vdwparam+vdwioffset0+vdwjidx0B,
 650                                          vdwparam+vdwioffset0+vdwjidx0C,
 651                                          vdwparam+vdwioffset0+vdwjidx0D,
 652                                          &c6_00,&c12_00);
 653
 654             /* EWALD ELECTROSTATICS */
 655
 656             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 657             ewrt             = _mm_mul_ps(r00,ewtabscale);
 658             ewitab           = _mm_cvttps_epi32(ewrt);
 659             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 660             ewitab           = _mm_slli_epi32(ewitab,2);
 661             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 662             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 663             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 664             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 665             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 666             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 667             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 668             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 669             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 670
 671             /* LENNARD-JONES DISPERSION/REPULSION */
 672
 673             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 674             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 675             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 676             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 677             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 678
 679             d                = _mm_sub_ps(r00,rswitch);
 680             d                = _mm_max_ps(d,_mm_setzero_ps());
 681             d2               = _mm_mul_ps(d,d);
 682             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)))))));
 683
 684             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 685
 686             /* Evaluate switch function */
 687             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 688             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
 689             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 690             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 691
 692             fscal            = _mm_add_ps(felec,fvdw);
 693
 694             fscal            = _mm_and_ps(fscal,cutoff_mask);
 695
 696             /* Calculate temporary vectorial force */
 697             tx               = _mm_mul_ps(fscal,dx00);
 698             ty               = _mm_mul_ps(fscal,dy00);
 699             tz               = _mm_mul_ps(fscal,dz00);
 700
 701             /* Update vectorial force */
 702             fix0             = _mm_add_ps(fix0,tx);
 703             fiy0             = _mm_add_ps(fiy0,ty);
 704             fiz0             = _mm_add_ps(fiz0,tz);
 705
 706             fjptrA             = f+j_coord_offsetA;
 707             fjptrB             = f+j_coord_offsetB;
 708             fjptrC             = f+j_coord_offsetC;
 709             fjptrD             = f+j_coord_offsetD;
 710             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 711
 712             }
 713
 714             /* Inner loop uses 77 flops */
 715         }
 716
 717         if(jidx<j_index_end)
 718         {
 719
 720             /* Get j neighbor index, and coordinate index */
 721             jnrlistA         = jjnr[jidx];
 722             jnrlistB         = jjnr[jidx+1];
 723             jnrlistC         = jjnr[jidx+2];
 724             jnrlistD         = jjnr[jidx+3];
 725             /* Sign of each element will be negative for non-real atoms.
 726              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 727              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 728              */
 729             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 730             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 731             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 732             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 733             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 734             j_coord_offsetA  = DIM*jnrA;
 735             j_coord_offsetB  = DIM*jnrB;
 736             j_coord_offsetC  = DIM*jnrC;
 737             j_coord_offsetD  = DIM*jnrD;
 738
 739             /* load j atom coordinates */
 740             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 741                                               x+j_coord_offsetC,x+j_coord_offsetD,
 742                                               &jx0,&jy0,&jz0);
 743
 744             /* Calculate displacement vector */
 745             dx00             = _mm_sub_ps(ix0,jx0);
 746             dy00             = _mm_sub_ps(iy0,jy0);
 747             dz00             = _mm_sub_ps(iz0,jz0);
 748
 749             /* Calculate squared distance and things based on it */
 750             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 751
 752             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 753
 754             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 755
 756             /* Load parameters for j particles */
 757             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 758                                                               charge+jnrC+0,charge+jnrD+0);
 759             vdwjidx0A        = 2*vdwtype[jnrA+0];
 760             vdwjidx0B        = 2*vdwtype[jnrB+0];
 761             vdwjidx0C        = 2*vdwtype[jnrC+0];
 762             vdwjidx0D        = 2*vdwtype[jnrD+0];
 763
 764             /**************************
 765              * CALCULATE INTERACTIONS *
 766              **************************/
 767
 768             if (gmx_mm_any_lt(rsq00,rcutoff2))
 769             {
 770
 771             r00              = _mm_mul_ps(rsq00,rinv00);
 772             r00              = _mm_andnot_ps(dummy_mask,r00);
 773
 774             /* Compute parameters for interactions between i and j atoms */
 775             qq00             = _mm_mul_ps(iq0,jq0);
 776             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 777                                          vdwparam+vdwioffset0+vdwjidx0B,
 778                                          vdwparam+vdwioffset0+vdwjidx0C,
 779                                          vdwparam+vdwioffset0+vdwjidx0D,
 780                                          &c6_00,&c12_00);
 781
 782             /* EWALD ELECTROSTATICS */
 783
 784             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 785             ewrt             = _mm_mul_ps(r00,ewtabscale);
 786             ewitab           = _mm_cvttps_epi32(ewrt);
 787             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 788             ewitab           = _mm_slli_epi32(ewitab,2);
 789             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 790             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 791             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 792             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 793             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 794             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 795             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 796             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 797             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 798
 799             /* LENNARD-JONES DISPERSION/REPULSION */
 800
 801             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 802             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 803             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 804             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 805             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 806
 807             d                = _mm_sub_ps(r00,rswitch);
 808             d                = _mm_max_ps(d,_mm_setzero_ps());
 809             d2               = _mm_mul_ps(d,d);
 810             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)))))));
 811
 812             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 813
 814             /* Evaluate switch function */
 815             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 816             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
 817             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 818             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 819
 820             fscal            = _mm_add_ps(felec,fvdw);
 821
 822             fscal            = _mm_and_ps(fscal,cutoff_mask);
 823
 824             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 825
 826             /* Calculate temporary vectorial force */
 827             tx               = _mm_mul_ps(fscal,dx00);
 828             ty               = _mm_mul_ps(fscal,dy00);
 829             tz               = _mm_mul_ps(fscal,dz00);
 830
 831             /* Update vectorial force */
 832             fix0             = _mm_add_ps(fix0,tx);
 833             fiy0             = _mm_add_ps(fiy0,ty);
 834             fiz0             = _mm_add_ps(fiz0,tz);
 835
 836             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 837             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 838             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 839             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 840             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 841
 842             }
 843
 844             /* Inner loop uses 78 flops */
 845         }
 846
 847         /* End of innermost loop */
 848
 849         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 850                                               f+i_coord_offset,fshift+i_shift_offset);
 851
 852         /* Increment number of inner iterations */
 853         inneriter                  += j_index_end - j_index_start;
 854
 855         /* Outer loop uses 7 flops */
 856     }
 857
 858     /* Increment number of outer iterations */
 859     outeriter        += nri;
 860
 861     /* Update outer/inner flops */
 862
 863     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*78);
 864 }