src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_single.h"
  48 #include "kernelutil_x86_sse4_1_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_VF_sse4_1_single
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            LJEwald
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_VF_sse4_1_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  86     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  89     real             *charge;
  90     int              nvdwtype;
  91     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  92     int              *vdwtype;
  93     real             *vdwparam;
  94     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  95     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  96     __m128           c6grid_00;
  97     __m128           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
  98     real             *vdwgridparam;
  99     __m128           one_half  = _mm_set1_ps(0.5);
 100     __m128           minus_one = _mm_set1_ps(-1.0);
 101     __m128i          ewitab;
 102     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 103     real             *ewtab;
 104     __m128           dummy_mask,cutoff_mask;
 105     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 106     __m128           one     = _mm_set1_ps(1.0);
 107     __m128           two     = _mm_set1_ps(2.0);
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = _mm_set1_ps(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124     vdwgridparam     = fr->ljpme_c6grid;
 125     sh_lj_ewald      = _mm_set1_ps(fr->ic->sh_lj_ewald);
 126     ewclj            = _mm_set1_ps(fr->ewaldcoeff_lj);
 127     ewclj2           = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
 128
 129     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 130     ewtab            = fr->ic->tabq_coul_FDV0;
 131     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 132     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 133
 134     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 135     rcutoff_scalar   = fr->rcoulomb;
 136     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 137     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 138
 139     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 140     rvdw             = _mm_set1_ps(fr->rvdw);
 141
 142     /* Avoid stupid compiler warnings */
 143     jnrA = jnrB = jnrC = jnrD = 0;
 144     j_coord_offsetA = 0;
 145     j_coord_offsetB = 0;
 146     j_coord_offsetC = 0;
 147     j_coord_offsetD = 0;
 148
 149     outeriter        = 0;
 150     inneriter        = 0;
 151
 152     for(iidx=0;iidx<4*DIM;iidx++)
 153     {
 154         scratch[iidx] = 0.0;
 155     }
 156
 157     /* Start outer loop over neighborlists */
 158     for(iidx=0; iidx<nri; iidx++)
 159     {
 160         /* Load shift vector for this list */
 161         i_shift_offset   = DIM*shiftidx[iidx];
 162
 163         /* Load limits for loop over neighbors */
 164         j_index_start    = jindex[iidx];
 165         j_index_end      = jindex[iidx+1];
 166
 167         /* Get outer coordinate index */
 168         inr              = iinr[iidx];
 169         i_coord_offset   = DIM*inr;
 170
 171         /* Load i particle coords and add shift vector */
 172         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 173
 174         fix0             = _mm_setzero_ps();
 175         fiy0             = _mm_setzero_ps();
 176         fiz0             = _mm_setzero_ps();
 177
 178         /* Load parameters for i particles */
 179         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 180         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 181
 182         /* Reset potential sums */
 183         velecsum         = _mm_setzero_ps();
 184         vvdwsum          = _mm_setzero_ps();
 185
 186         /* Start inner kernel loop */
 187         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 188         {
 189
 190             /* Get j neighbor index, and coordinate index */
 191             jnrA             = jjnr[jidx];
 192             jnrB             = jjnr[jidx+1];
 193             jnrC             = jjnr[jidx+2];
 194             jnrD             = jjnr[jidx+3];
 195             j_coord_offsetA  = DIM*jnrA;
 196             j_coord_offsetB  = DIM*jnrB;
 197             j_coord_offsetC  = DIM*jnrC;
 198             j_coord_offsetD  = DIM*jnrD;
 199
 200             /* load j atom coordinates */
 201             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 202                                               x+j_coord_offsetC,x+j_coord_offsetD,
 203                                               &jx0,&jy0,&jz0);
 204
 205             /* Calculate displacement vector */
 206             dx00             = _mm_sub_ps(ix0,jx0);
 207             dy00             = _mm_sub_ps(iy0,jy0);
 208             dz00             = _mm_sub_ps(iz0,jz0);
 209
 210             /* Calculate squared distance and things based on it */
 211             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 212
 213             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 214
 215             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 216
 217             /* Load parameters for j particles */
 218             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 219                                                               charge+jnrC+0,charge+jnrD+0);
 220             vdwjidx0A        = 2*vdwtype[jnrA+0];
 221             vdwjidx0B        = 2*vdwtype[jnrB+0];
 222             vdwjidx0C        = 2*vdwtype[jnrC+0];
 223             vdwjidx0D        = 2*vdwtype[jnrD+0];
 224
 225             /**************************
 226              * CALCULATE INTERACTIONS *
 227              **************************/
 228
 229             if (gmx_mm_any_lt(rsq00,rcutoff2))
 230             {
 231
 232             r00              = _mm_mul_ps(rsq00,rinv00);
 233
 234             /* Compute parameters for interactions between i and j atoms */
 235             qq00             = _mm_mul_ps(iq0,jq0);
 236             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 237                                          vdwparam+vdwioffset0+vdwjidx0B,
 238                                          vdwparam+vdwioffset0+vdwjidx0C,
 239                                          vdwparam+vdwioffset0+vdwjidx0D,
 240                                          &c6_00,&c12_00);
 241
 242             c6grid_00       = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
 243                                                                vdwgridparam+vdwioffset0+vdwjidx0B,
 244                                                                vdwgridparam+vdwioffset0+vdwjidx0C,
 245                                                                vdwgridparam+vdwioffset0+vdwjidx0D);
 246
 247             /* EWALD ELECTROSTATICS */
 248
 249             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 250             ewrt             = _mm_mul_ps(r00,ewtabscale);
 251             ewitab           = _mm_cvttps_epi32(ewrt);
 252             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 253             ewitab           = _mm_slli_epi32(ewitab,2);
 254             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 255             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 256             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 257             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 258             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 259             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 260             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 261             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
 262             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 263
 264             /* Analytical LJ-PME */
 265             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 266             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
 267             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
 268             exponent         = gmx_simd_exp_r(ewcljrsq);
 269             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 270             poly             = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 271             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 272             vvdw6            = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
 273             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 274             vvdw             = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
 275                                _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
 276             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 277             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
 278
 279             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 280
 281             /* Update potential sum for this i atom from the interaction with this j atom. */
 282             velec            = _mm_and_ps(velec,cutoff_mask);
 283             velecsum         = _mm_add_ps(velecsum,velec);
 284             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 285             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 286
 287             fscal            = _mm_add_ps(felec,fvdw);
 288
 289             fscal            = _mm_and_ps(fscal,cutoff_mask);
 290
 291             /* Calculate temporary vectorial force */
 292             tx               = _mm_mul_ps(fscal,dx00);
 293             ty               = _mm_mul_ps(fscal,dy00);
 294             tz               = _mm_mul_ps(fscal,dz00);
 295
 296             /* Update vectorial force */
 297             fix0             = _mm_add_ps(fix0,tx);
 298             fiy0             = _mm_add_ps(fiy0,ty);
 299             fiz0             = _mm_add_ps(fiz0,tz);
 300
 301             fjptrA             = f+j_coord_offsetA;
 302             fjptrB             = f+j_coord_offsetB;
 303             fjptrC             = f+j_coord_offsetC;
 304             fjptrD             = f+j_coord_offsetD;
 305             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 306
 307             }
 308
 309             /* Inner loop uses 82 flops */
 310         }
 311
 312         if(jidx<j_index_end)
 313         {
 314
 315             /* Get j neighbor index, and coordinate index */
 316             jnrlistA         = jjnr[jidx];
 317             jnrlistB         = jjnr[jidx+1];
 318             jnrlistC         = jjnr[jidx+2];
 319             jnrlistD         = jjnr[jidx+3];
 320             /* Sign of each element will be negative for non-real atoms.
 321              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 322              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 323              */
 324             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 325             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 326             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 327             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 328             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 329             j_coord_offsetA  = DIM*jnrA;
 330             j_coord_offsetB  = DIM*jnrB;
 331             j_coord_offsetC  = DIM*jnrC;
 332             j_coord_offsetD  = DIM*jnrD;
 333
 334             /* load j atom coordinates */
 335             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 336                                               x+j_coord_offsetC,x+j_coord_offsetD,
 337                                               &jx0,&jy0,&jz0);
 338
 339             /* Calculate displacement vector */
 340             dx00             = _mm_sub_ps(ix0,jx0);
 341             dy00             = _mm_sub_ps(iy0,jy0);
 342             dz00             = _mm_sub_ps(iz0,jz0);
 343
 344             /* Calculate squared distance and things based on it */
 345             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 346
 347             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 348
 349             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 350
 351             /* Load parameters for j particles */
 352             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 353                                                               charge+jnrC+0,charge+jnrD+0);
 354             vdwjidx0A        = 2*vdwtype[jnrA+0];
 355             vdwjidx0B        = 2*vdwtype[jnrB+0];
 356             vdwjidx0C        = 2*vdwtype[jnrC+0];
 357             vdwjidx0D        = 2*vdwtype[jnrD+0];
 358
 359             /**************************
 360              * CALCULATE INTERACTIONS *
 361              **************************/
 362
 363             if (gmx_mm_any_lt(rsq00,rcutoff2))
 364             {
 365
 366             r00              = _mm_mul_ps(rsq00,rinv00);
 367             r00              = _mm_andnot_ps(dummy_mask,r00);
 368
 369             /* Compute parameters for interactions between i and j atoms */
 370             qq00             = _mm_mul_ps(iq0,jq0);
 371             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 372                                          vdwparam+vdwioffset0+vdwjidx0B,
 373                                          vdwparam+vdwioffset0+vdwjidx0C,
 374                                          vdwparam+vdwioffset0+vdwjidx0D,
 375                                          &c6_00,&c12_00);
 376
 377             c6grid_00       = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
 378                                                                vdwgridparam+vdwioffset0+vdwjidx0B,
 379                                                                vdwgridparam+vdwioffset0+vdwjidx0C,
 380                                                                vdwgridparam+vdwioffset0+vdwjidx0D);
 381
 382             /* EWALD ELECTROSTATICS */
 383
 384             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 385             ewrt             = _mm_mul_ps(r00,ewtabscale);
 386             ewitab           = _mm_cvttps_epi32(ewrt);
 387             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 388             ewitab           = _mm_slli_epi32(ewitab,2);
 389             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 390             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 391             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 392             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 393             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 394             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 395             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 396             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
 397             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 398
 399             /* Analytical LJ-PME */
 400             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 401             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
 402             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
 403             exponent         = gmx_simd_exp_r(ewcljrsq);
 404             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 405             poly             = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 406             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 407             vvdw6            = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
 408             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 409             vvdw             = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
 410                                _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
 411             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 412             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
 413
 414             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 415
 416             /* Update potential sum for this i atom from the interaction with this j atom. */
 417             velec            = _mm_and_ps(velec,cutoff_mask);
 418             velec            = _mm_andnot_ps(dummy_mask,velec);
 419             velecsum         = _mm_add_ps(velecsum,velec);
 420             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 421             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 422             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 423
 424             fscal            = _mm_add_ps(felec,fvdw);
 425
 426             fscal            = _mm_and_ps(fscal,cutoff_mask);
 427
 428             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 429
 430             /* Calculate temporary vectorial force */
 431             tx               = _mm_mul_ps(fscal,dx00);
 432             ty               = _mm_mul_ps(fscal,dy00);
 433             tz               = _mm_mul_ps(fscal,dz00);
 434
 435             /* Update vectorial force */
 436             fix0             = _mm_add_ps(fix0,tx);
 437             fiy0             = _mm_add_ps(fiy0,ty);
 438             fiz0             = _mm_add_ps(fiz0,tz);
 439
 440             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 441             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 442             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 443             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 444             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 445
 446             }
 447
 448             /* Inner loop uses 83 flops */
 449         }
 450
 451         /* End of innermost loop */
 452
 453         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 454                                               f+i_coord_offset,fshift+i_shift_offset);
 455
 456         ggid                        = gid[iidx];
 457         /* Update potential energies */
 458         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 459         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 460
 461         /* Increment number of inner iterations */
 462         inneriter                  += j_index_end - j_index_start;
 463
 464         /* Outer loop uses 9 flops */
 465     }
 466
 467     /* Increment number of outer iterations */
 468     outeriter        += nri;
 469
 470     /* Update outer/inner flops */
 471
 472     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*83);
 473 }
 474 /*
 475  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_F_sse4_1_single
 476  * Electrostatics interaction: Ewald
 477  * VdW interaction:            LJEwald
 478  * Geometry:                   Particle-Particle
 479  * Calculate force/pot:        Force
 480  */
 481 void
 482 nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_F_sse4_1_single
 483                     (t_nblist                    * gmx_restrict       nlist,
 484                      rvec                        * gmx_restrict          xx,
 485                      rvec                        * gmx_restrict          ff,
 486                      t_forcerec                  * gmx_restrict          fr,
 487                      t_mdatoms                   * gmx_restrict     mdatoms,
 488                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 489                      t_nrnb                      * gmx_restrict        nrnb)
 490 {
 491     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 492      * just 0 for non-waters.
 493      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 494      * jnr indices corresponding to data put in the four positions in the SIMD register.
 495      */
 496     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 497     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 498     int              jnrA,jnrB,jnrC,jnrD;
 499     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 500     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 501     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 502     real             rcutoff_scalar;
 503     real             *shiftvec,*fshift,*x,*f;
 504     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 505     real             scratch[4*DIM];
 506     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 507     int              vdwioffset0;
 508     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 509     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 510     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 511     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 512     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 513     real             *charge;
 514     int              nvdwtype;
 515     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 516     int              *vdwtype;
 517     real             *vdwparam;
 518     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 519     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 520     __m128           c6grid_00;
 521     __m128           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 522     real             *vdwgridparam;
 523     __m128           one_half  = _mm_set1_ps(0.5);
 524     __m128           minus_one = _mm_set1_ps(-1.0);
 525     __m128i          ewitab;
 526     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 527     real             *ewtab;
 528     __m128           dummy_mask,cutoff_mask;
 529     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 530     __m128           one     = _mm_set1_ps(1.0);
 531     __m128           two     = _mm_set1_ps(2.0);
 532     x                = xx[0];
 533     f                = ff[0];
 534
 535     nri              = nlist->nri;
 536     iinr             = nlist->iinr;
 537     jindex           = nlist->jindex;
 538     jjnr             = nlist->jjnr;
 539     shiftidx         = nlist->shift;
 540     gid              = nlist->gid;
 541     shiftvec         = fr->shift_vec[0];
 542     fshift           = fr->fshift[0];
 543     facel            = _mm_set1_ps(fr->epsfac);
 544     charge           = mdatoms->chargeA;
 545     nvdwtype         = fr->ntype;
 546     vdwparam         = fr->nbfp;
 547     vdwtype          = mdatoms->typeA;
 548     vdwgridparam     = fr->ljpme_c6grid;
 549     sh_lj_ewald      = _mm_set1_ps(fr->ic->sh_lj_ewald);
 550     ewclj            = _mm_set1_ps(fr->ewaldcoeff_lj);
 551     ewclj2           = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
 552
 553     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 554     ewtab            = fr->ic->tabq_coul_F;
 555     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 556     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 557
 558     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 559     rcutoff_scalar   = fr->rcoulomb;
 560     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 561     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 562
 563     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 564     rvdw             = _mm_set1_ps(fr->rvdw);
 565
 566     /* Avoid stupid compiler warnings */
 567     jnrA = jnrB = jnrC = jnrD = 0;
 568     j_coord_offsetA = 0;
 569     j_coord_offsetB = 0;
 570     j_coord_offsetC = 0;
 571     j_coord_offsetD = 0;
 572
 573     outeriter        = 0;
 574     inneriter        = 0;
 575
 576     for(iidx=0;iidx<4*DIM;iidx++)
 577     {
 578         scratch[iidx] = 0.0;
 579     }
 580
 581     /* Start outer loop over neighborlists */
 582     for(iidx=0; iidx<nri; iidx++)
 583     {
 584         /* Load shift vector for this list */
 585         i_shift_offset   = DIM*shiftidx[iidx];
 586
 587         /* Load limits for loop over neighbors */
 588         j_index_start    = jindex[iidx];
 589         j_index_end      = jindex[iidx+1];
 590
 591         /* Get outer coordinate index */
 592         inr              = iinr[iidx];
 593         i_coord_offset   = DIM*inr;
 594
 595         /* Load i particle coords and add shift vector */
 596         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 597
 598         fix0             = _mm_setzero_ps();
 599         fiy0             = _mm_setzero_ps();
 600         fiz0             = _mm_setzero_ps();
 601
 602         /* Load parameters for i particles */
 603         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 604         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 605
 606         /* Start inner kernel loop */
 607         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 608         {
 609
 610             /* Get j neighbor index, and coordinate index */
 611             jnrA             = jjnr[jidx];
 612             jnrB             = jjnr[jidx+1];
 613             jnrC             = jjnr[jidx+2];
 614             jnrD             = jjnr[jidx+3];
 615             j_coord_offsetA  = DIM*jnrA;
 616             j_coord_offsetB  = DIM*jnrB;
 617             j_coord_offsetC  = DIM*jnrC;
 618             j_coord_offsetD  = DIM*jnrD;
 619
 620             /* load j atom coordinates */
 621             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 622                                               x+j_coord_offsetC,x+j_coord_offsetD,
 623                                               &jx0,&jy0,&jz0);
 624
 625             /* Calculate displacement vector */
 626             dx00             = _mm_sub_ps(ix0,jx0);
 627             dy00             = _mm_sub_ps(iy0,jy0);
 628             dz00             = _mm_sub_ps(iz0,jz0);
 629
 630             /* Calculate squared distance and things based on it */
 631             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 632
 633             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 634
 635             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 636
 637             /* Load parameters for j particles */
 638             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 639                                                               charge+jnrC+0,charge+jnrD+0);
 640             vdwjidx0A        = 2*vdwtype[jnrA+0];
 641             vdwjidx0B        = 2*vdwtype[jnrB+0];
 642             vdwjidx0C        = 2*vdwtype[jnrC+0];
 643             vdwjidx0D        = 2*vdwtype[jnrD+0];
 644
 645             /**************************
 646              * CALCULATE INTERACTIONS *
 647              **************************/
 648
 649             if (gmx_mm_any_lt(rsq00,rcutoff2))
 650             {
 651
 652             r00              = _mm_mul_ps(rsq00,rinv00);
 653
 654             /* Compute parameters for interactions between i and j atoms */
 655             qq00             = _mm_mul_ps(iq0,jq0);
 656             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 657                                          vdwparam+vdwioffset0+vdwjidx0B,
 658                                          vdwparam+vdwioffset0+vdwjidx0C,
 659                                          vdwparam+vdwioffset0+vdwjidx0D,
 660                                          &c6_00,&c12_00);
 661
 662             c6grid_00       = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
 663                                                                vdwgridparam+vdwioffset0+vdwjidx0B,
 664                                                                vdwgridparam+vdwioffset0+vdwjidx0C,
 665                                                                vdwgridparam+vdwioffset0+vdwjidx0D);
 666
 667             /* EWALD ELECTROSTATICS */
 668
 669             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 670             ewrt             = _mm_mul_ps(r00,ewtabscale);
 671             ewitab           = _mm_cvttps_epi32(ewrt);
 672             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 673             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 674                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 675                                          &ewtabF,&ewtabFn);
 676             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 677             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 678
 679             /* Analytical LJ-PME */
 680             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 681             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
 682             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
 683             exponent         = gmx_simd_exp_r(ewcljrsq);
 684             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 685             poly             = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 686             /* f6A = 6 * C6grid * (1 - poly) */
 687             f6A              = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
 688             /* f6B = C6grid * exponent * beta^6 */
 689             f6B              = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
 690             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 691             fvdw              = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 692
 693             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 694
 695             fscal            = _mm_add_ps(felec,fvdw);
 696
 697             fscal            = _mm_and_ps(fscal,cutoff_mask);
 698
 699             /* Calculate temporary vectorial force */
 700             tx               = _mm_mul_ps(fscal,dx00);
 701             ty               = _mm_mul_ps(fscal,dy00);
 702             tz               = _mm_mul_ps(fscal,dz00);
 703
 704             /* Update vectorial force */
 705             fix0             = _mm_add_ps(fix0,tx);
 706             fiy0             = _mm_add_ps(fiy0,ty);
 707             fiz0             = _mm_add_ps(fiz0,tz);
 708
 709             fjptrA             = f+j_coord_offsetA;
 710             fjptrB             = f+j_coord_offsetB;
 711             fjptrC             = f+j_coord_offsetC;
 712             fjptrD             = f+j_coord_offsetD;
 713             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 714
 715             }
 716
 717             /* Inner loop uses 62 flops */
 718         }
 719
 720         if(jidx<j_index_end)
 721         {
 722
 723             /* Get j neighbor index, and coordinate index */
 724             jnrlistA         = jjnr[jidx];
 725             jnrlistB         = jjnr[jidx+1];
 726             jnrlistC         = jjnr[jidx+2];
 727             jnrlistD         = jjnr[jidx+3];
 728             /* Sign of each element will be negative for non-real atoms.
 729              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 730              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 731              */
 732             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 733             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 734             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 735             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 736             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 737             j_coord_offsetA  = DIM*jnrA;
 738             j_coord_offsetB  = DIM*jnrB;
 739             j_coord_offsetC  = DIM*jnrC;
 740             j_coord_offsetD  = DIM*jnrD;
 741
 742             /* load j atom coordinates */
 743             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 744                                               x+j_coord_offsetC,x+j_coord_offsetD,
 745                                               &jx0,&jy0,&jz0);
 746
 747             /* Calculate displacement vector */
 748             dx00             = _mm_sub_ps(ix0,jx0);
 749             dy00             = _mm_sub_ps(iy0,jy0);
 750             dz00             = _mm_sub_ps(iz0,jz0);
 751
 752             /* Calculate squared distance and things based on it */
 753             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 754
 755             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 756
 757             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 758
 759             /* Load parameters for j particles */
 760             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 761                                                               charge+jnrC+0,charge+jnrD+0);
 762             vdwjidx0A        = 2*vdwtype[jnrA+0];
 763             vdwjidx0B        = 2*vdwtype[jnrB+0];
 764             vdwjidx0C        = 2*vdwtype[jnrC+0];
 765             vdwjidx0D        = 2*vdwtype[jnrD+0];
 766
 767             /**************************
 768              * CALCULATE INTERACTIONS *
 769              **************************/
 770
 771             if (gmx_mm_any_lt(rsq00,rcutoff2))
 772             {
 773
 774             r00              = _mm_mul_ps(rsq00,rinv00);
 775             r00              = _mm_andnot_ps(dummy_mask,r00);
 776
 777             /* Compute parameters for interactions between i and j atoms */
 778             qq00             = _mm_mul_ps(iq0,jq0);
 779             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 780                                          vdwparam+vdwioffset0+vdwjidx0B,
 781                                          vdwparam+vdwioffset0+vdwjidx0C,
 782                                          vdwparam+vdwioffset0+vdwjidx0D,
 783                                          &c6_00,&c12_00);
 784
 785             c6grid_00       = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
 786                                                                vdwgridparam+vdwioffset0+vdwjidx0B,
 787                                                                vdwgridparam+vdwioffset0+vdwjidx0C,
 788                                                                vdwgridparam+vdwioffset0+vdwjidx0D);
 789
 790             /* EWALD ELECTROSTATICS */
 791
 792             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 793             ewrt             = _mm_mul_ps(r00,ewtabscale);
 794             ewitab           = _mm_cvttps_epi32(ewrt);
 795             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 796             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 797                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 798                                          &ewtabF,&ewtabFn);
 799             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 800             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 801
 802             /* Analytical LJ-PME */
 803             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 804             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
 805             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
 806             exponent         = gmx_simd_exp_r(ewcljrsq);
 807             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 808             poly             = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 809             /* f6A = 6 * C6grid * (1 - poly) */
 810             f6A              = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
 811             /* f6B = C6grid * exponent * beta^6 */
 812             f6B              = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
 813             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 814             fvdw              = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 815
 816             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 817
 818             fscal            = _mm_add_ps(felec,fvdw);
 819
 820             fscal            = _mm_and_ps(fscal,cutoff_mask);
 821
 822             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 823
 824             /* Calculate temporary vectorial force */
 825             tx               = _mm_mul_ps(fscal,dx00);
 826             ty               = _mm_mul_ps(fscal,dy00);
 827             tz               = _mm_mul_ps(fscal,dz00);
 828
 829             /* Update vectorial force */
 830             fix0             = _mm_add_ps(fix0,tx);
 831             fiy0             = _mm_add_ps(fiy0,ty);
 832             fiz0             = _mm_add_ps(fiz0,tz);
 833
 834             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 835             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 836             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 837             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 838             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 839
 840             }
 841
 842             /* Inner loop uses 63 flops */
 843         }
 844
 845         /* End of innermost loop */
 846
 847         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 848                                               f+i_coord_offset,fshift+i_shift_offset);
 849
 850         /* Increment number of inner iterations */
 851         inneriter                  += j_index_end - j_index_start;
 852
 853         /* Outer loop uses 7 flops */
 854     }
 855
 856     /* Increment number of outer iterations */
 857     outeriter        += nri;
 858
 859     /* Update outer/inner flops */
 860
 861     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*63);
 862 }