src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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 sse2_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_single.h"
  50 #include "kernelutil_x86_sse2_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_sse2_single
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_sse2_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  94     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  95     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  96     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  97     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  99     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 100     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 101     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 102     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 103     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 104     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 105     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 106     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     int              nvdwtype;
 109     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 110     int              *vdwtype;
 111     real             *vdwparam;
 112     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 113     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 114     __m128i          vfitab;
 115     __m128i          ifour       = _mm_set1_epi32(4);
 116     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 117     real             *vftab;
 118     __m128           dummy_mask,cutoff_mask;
 119     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 120     __m128           one     = _mm_set1_ps(1.0);
 121     __m128           two     = _mm_set1_ps(2.0);
 122     x                = xx[0];
 123     f                = ff[0];
 124
 125     nri              = nlist->nri;
 126     iinr             = nlist->iinr;
 127     jindex           = nlist->jindex;
 128     jjnr             = nlist->jjnr;
 129     shiftidx         = nlist->shift;
 130     gid              = nlist->gid;
 131     shiftvec         = fr->shift_vec[0];
 132     fshift           = fr->fshift[0];
 133     facel            = _mm_set1_ps(fr->epsfac);
 134     charge           = mdatoms->chargeA;
 135     nvdwtype         = fr->ntype;
 136     vdwparam         = fr->nbfp;
 137     vdwtype          = mdatoms->typeA;
 138
 139     vftab            = kernel_data->table_vdw->data;
 140     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 141
 142     /* Setup water-specific parameters */
 143     inr              = nlist->iinr[0];
 144     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 145     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 146     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 147     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 148
 149     jq0              = _mm_set1_ps(charge[inr+0]);
 150     jq1              = _mm_set1_ps(charge[inr+1]);
 151     jq2              = _mm_set1_ps(charge[inr+2]);
 152     vdwjidx0A        = 2*vdwtype[inr+0];
 153     qq00             = _mm_mul_ps(iq0,jq0);
 154     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 155     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 156     qq01             = _mm_mul_ps(iq0,jq1);
 157     qq02             = _mm_mul_ps(iq0,jq2);
 158     qq10             = _mm_mul_ps(iq1,jq0);
 159     qq11             = _mm_mul_ps(iq1,jq1);
 160     qq12             = _mm_mul_ps(iq1,jq2);
 161     qq20             = _mm_mul_ps(iq2,jq0);
 162     qq21             = _mm_mul_ps(iq2,jq1);
 163     qq22             = _mm_mul_ps(iq2,jq2);
 164
 165     /* Avoid stupid compiler warnings */
 166     jnrA = jnrB = jnrC = jnrD = 0;
 167     j_coord_offsetA = 0;
 168     j_coord_offsetB = 0;
 169     j_coord_offsetC = 0;
 170     j_coord_offsetD = 0;
 171
 172     outeriter        = 0;
 173     inneriter        = 0;
 174
 175     for(iidx=0;iidx<4*DIM;iidx++)
 176     {
 177         scratch[iidx] = 0.0;
 178     }
 179
 180     /* Start outer loop over neighborlists */
 181     for(iidx=0; iidx<nri; iidx++)
 182     {
 183         /* Load shift vector for this list */
 184         i_shift_offset   = DIM*shiftidx[iidx];
 185
 186         /* Load limits for loop over neighbors */
 187         j_index_start    = jindex[iidx];
 188         j_index_end      = jindex[iidx+1];
 189
 190         /* Get outer coordinate index */
 191         inr              = iinr[iidx];
 192         i_coord_offset   = DIM*inr;
 193
 194         /* Load i particle coords and add shift vector */
 195         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 196                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 197
 198         fix0             = _mm_setzero_ps();
 199         fiy0             = _mm_setzero_ps();
 200         fiz0             = _mm_setzero_ps();
 201         fix1             = _mm_setzero_ps();
 202         fiy1             = _mm_setzero_ps();
 203         fiz1             = _mm_setzero_ps();
 204         fix2             = _mm_setzero_ps();
 205         fiy2             = _mm_setzero_ps();
 206         fiz2             = _mm_setzero_ps();
 207
 208         /* Reset potential sums */
 209         velecsum         = _mm_setzero_ps();
 210         vvdwsum          = _mm_setzero_ps();
 211
 212         /* Start inner kernel loop */
 213         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 214         {
 215
 216             /* Get j neighbor index, and coordinate index */
 217             jnrA             = jjnr[jidx];
 218             jnrB             = jjnr[jidx+1];
 219             jnrC             = jjnr[jidx+2];
 220             jnrD             = jjnr[jidx+3];
 221             j_coord_offsetA  = DIM*jnrA;
 222             j_coord_offsetB  = DIM*jnrB;
 223             j_coord_offsetC  = DIM*jnrC;
 224             j_coord_offsetD  = DIM*jnrD;
 225
 226             /* load j atom coordinates */
 227             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 228                                               x+j_coord_offsetC,x+j_coord_offsetD,
 229                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 230
 231             /* Calculate displacement vector */
 232             dx00             = _mm_sub_ps(ix0,jx0);
 233             dy00             = _mm_sub_ps(iy0,jy0);
 234             dz00             = _mm_sub_ps(iz0,jz0);
 235             dx01             = _mm_sub_ps(ix0,jx1);
 236             dy01             = _mm_sub_ps(iy0,jy1);
 237             dz01             = _mm_sub_ps(iz0,jz1);
 238             dx02             = _mm_sub_ps(ix0,jx2);
 239             dy02             = _mm_sub_ps(iy0,jy2);
 240             dz02             = _mm_sub_ps(iz0,jz2);
 241             dx10             = _mm_sub_ps(ix1,jx0);
 242             dy10             = _mm_sub_ps(iy1,jy0);
 243             dz10             = _mm_sub_ps(iz1,jz0);
 244             dx11             = _mm_sub_ps(ix1,jx1);
 245             dy11             = _mm_sub_ps(iy1,jy1);
 246             dz11             = _mm_sub_ps(iz1,jz1);
 247             dx12             = _mm_sub_ps(ix1,jx2);
 248             dy12             = _mm_sub_ps(iy1,jy2);
 249             dz12             = _mm_sub_ps(iz1,jz2);
 250             dx20             = _mm_sub_ps(ix2,jx0);
 251             dy20             = _mm_sub_ps(iy2,jy0);
 252             dz20             = _mm_sub_ps(iz2,jz0);
 253             dx21             = _mm_sub_ps(ix2,jx1);
 254             dy21             = _mm_sub_ps(iy2,jy1);
 255             dz21             = _mm_sub_ps(iz2,jz1);
 256             dx22             = _mm_sub_ps(ix2,jx2);
 257             dy22             = _mm_sub_ps(iy2,jy2);
 258             dz22             = _mm_sub_ps(iz2,jz2);
 259
 260             /* Calculate squared distance and things based on it */
 261             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 262             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 263             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 264             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 265             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 266             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 267             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 268             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 269             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 270
 271             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 272             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 273             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 274             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 275             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 276             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 277             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 278             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 279             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 280
 281             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 282             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 283             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 284             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 285             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 286             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 287             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 288             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 289             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 290
 291             fjx0             = _mm_setzero_ps();
 292             fjy0             = _mm_setzero_ps();
 293             fjz0             = _mm_setzero_ps();
 294             fjx1             = _mm_setzero_ps();
 295             fjy1             = _mm_setzero_ps();
 296             fjz1             = _mm_setzero_ps();
 297             fjx2             = _mm_setzero_ps();
 298             fjy2             = _mm_setzero_ps();
 299             fjz2             = _mm_setzero_ps();
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             r00              = _mm_mul_ps(rsq00,rinv00);
 306
 307             /* Calculate table index by multiplying r with table scale and truncate to integer */
 308             rt               = _mm_mul_ps(r00,vftabscale);
 309             vfitab           = _mm_cvttps_epi32(rt);
 310             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 311             vfitab           = _mm_slli_epi32(vfitab,3);
 312
 313             /* COULOMB ELECTROSTATICS */
 314             velec            = _mm_mul_ps(qq00,rinv00);
 315             felec            = _mm_mul_ps(velec,rinvsq00);
 316
 317             /* CUBIC SPLINE TABLE DISPERSION */
 318             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 319             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 320             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 321             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 322             _MM_TRANSPOSE4_PS(Y,F,G,H);
 323             Heps             = _mm_mul_ps(vfeps,H);
 324             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 325             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 326             vvdw6            = _mm_mul_ps(c6_00,VV);
 327             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 328             fvdw6            = _mm_mul_ps(c6_00,FF);
 329
 330             /* CUBIC SPLINE TABLE REPULSION */
 331             vfitab           = _mm_add_epi32(vfitab,ifour);
 332             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 333             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 334             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 335             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 336             _MM_TRANSPOSE4_PS(Y,F,G,H);
 337             Heps             = _mm_mul_ps(vfeps,H);
 338             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 339             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 340             vvdw12           = _mm_mul_ps(c12_00,VV);
 341             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 342             fvdw12           = _mm_mul_ps(c12_00,FF);
 343             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 344             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 345
 346             /* Update potential sum for this i atom from the interaction with this j atom. */
 347             velecsum         = _mm_add_ps(velecsum,velec);
 348             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 349
 350             fscal            = _mm_add_ps(felec,fvdw);
 351
 352             /* Calculate temporary vectorial force */
 353             tx               = _mm_mul_ps(fscal,dx00);
 354             ty               = _mm_mul_ps(fscal,dy00);
 355             tz               = _mm_mul_ps(fscal,dz00);
 356
 357             /* Update vectorial force */
 358             fix0             = _mm_add_ps(fix0,tx);
 359             fiy0             = _mm_add_ps(fiy0,ty);
 360             fiz0             = _mm_add_ps(fiz0,tz);
 361
 362             fjx0             = _mm_add_ps(fjx0,tx);
 363             fjy0             = _mm_add_ps(fjy0,ty);
 364             fjz0             = _mm_add_ps(fjz0,tz);
 365
 366             /**************************
 367              * CALCULATE INTERACTIONS *
 368              **************************/
 369
 370             /* COULOMB ELECTROSTATICS */
 371             velec            = _mm_mul_ps(qq01,rinv01);
 372             felec            = _mm_mul_ps(velec,rinvsq01);
 373
 374             /* Update potential sum for this i atom from the interaction with this j atom. */
 375             velecsum         = _mm_add_ps(velecsum,velec);
 376
 377             fscal            = felec;
 378
 379             /* Calculate temporary vectorial force */
 380             tx               = _mm_mul_ps(fscal,dx01);
 381             ty               = _mm_mul_ps(fscal,dy01);
 382             tz               = _mm_mul_ps(fscal,dz01);
 383
 384             /* Update vectorial force */
 385             fix0             = _mm_add_ps(fix0,tx);
 386             fiy0             = _mm_add_ps(fiy0,ty);
 387             fiz0             = _mm_add_ps(fiz0,tz);
 388
 389             fjx1             = _mm_add_ps(fjx1,tx);
 390             fjy1             = _mm_add_ps(fjy1,ty);
 391             fjz1             = _mm_add_ps(fjz1,tz);
 392
 393             /**************************
 394              * CALCULATE INTERACTIONS *
 395              **************************/
 396
 397             /* COULOMB ELECTROSTATICS */
 398             velec            = _mm_mul_ps(qq02,rinv02);
 399             felec            = _mm_mul_ps(velec,rinvsq02);
 400
 401             /* Update potential sum for this i atom from the interaction with this j atom. */
 402             velecsum         = _mm_add_ps(velecsum,velec);
 403
 404             fscal            = felec;
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = _mm_mul_ps(fscal,dx02);
 408             ty               = _mm_mul_ps(fscal,dy02);
 409             tz               = _mm_mul_ps(fscal,dz02);
 410
 411             /* Update vectorial force */
 412             fix0             = _mm_add_ps(fix0,tx);
 413             fiy0             = _mm_add_ps(fiy0,ty);
 414             fiz0             = _mm_add_ps(fiz0,tz);
 415
 416             fjx2             = _mm_add_ps(fjx2,tx);
 417             fjy2             = _mm_add_ps(fjy2,ty);
 418             fjz2             = _mm_add_ps(fjz2,tz);
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             /* COULOMB ELECTROSTATICS */
 425             velec            = _mm_mul_ps(qq10,rinv10);
 426             felec            = _mm_mul_ps(velec,rinvsq10);
 427
 428             /* Update potential sum for this i atom from the interaction with this j atom. */
 429             velecsum         = _mm_add_ps(velecsum,velec);
 430
 431             fscal            = felec;
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = _mm_mul_ps(fscal,dx10);
 435             ty               = _mm_mul_ps(fscal,dy10);
 436             tz               = _mm_mul_ps(fscal,dz10);
 437
 438             /* Update vectorial force */
 439             fix1             = _mm_add_ps(fix1,tx);
 440             fiy1             = _mm_add_ps(fiy1,ty);
 441             fiz1             = _mm_add_ps(fiz1,tz);
 442
 443             fjx0             = _mm_add_ps(fjx0,tx);
 444             fjy0             = _mm_add_ps(fjy0,ty);
 445             fjz0             = _mm_add_ps(fjz0,tz);
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             /* COULOMB ELECTROSTATICS */
 452             velec            = _mm_mul_ps(qq11,rinv11);
 453             felec            = _mm_mul_ps(velec,rinvsq11);
 454
 455             /* Update potential sum for this i atom from the interaction with this j atom. */
 456             velecsum         = _mm_add_ps(velecsum,velec);
 457
 458             fscal            = felec;
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = _mm_mul_ps(fscal,dx11);
 462             ty               = _mm_mul_ps(fscal,dy11);
 463             tz               = _mm_mul_ps(fscal,dz11);
 464
 465             /* Update vectorial force */
 466             fix1             = _mm_add_ps(fix1,tx);
 467             fiy1             = _mm_add_ps(fiy1,ty);
 468             fiz1             = _mm_add_ps(fiz1,tz);
 469
 470             fjx1             = _mm_add_ps(fjx1,tx);
 471             fjy1             = _mm_add_ps(fjy1,ty);
 472             fjz1             = _mm_add_ps(fjz1,tz);
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             /* COULOMB ELECTROSTATICS */
 479             velec            = _mm_mul_ps(qq12,rinv12);
 480             felec            = _mm_mul_ps(velec,rinvsq12);
 481
 482             /* Update potential sum for this i atom from the interaction with this j atom. */
 483             velecsum         = _mm_add_ps(velecsum,velec);
 484
 485             fscal            = felec;
 486
 487             /* Calculate temporary vectorial force */
 488             tx               = _mm_mul_ps(fscal,dx12);
 489             ty               = _mm_mul_ps(fscal,dy12);
 490             tz               = _mm_mul_ps(fscal,dz12);
 491
 492             /* Update vectorial force */
 493             fix1             = _mm_add_ps(fix1,tx);
 494             fiy1             = _mm_add_ps(fiy1,ty);
 495             fiz1             = _mm_add_ps(fiz1,tz);
 496
 497             fjx2             = _mm_add_ps(fjx2,tx);
 498             fjy2             = _mm_add_ps(fjy2,ty);
 499             fjz2             = _mm_add_ps(fjz2,tz);
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             /* COULOMB ELECTROSTATICS */
 506             velec            = _mm_mul_ps(qq20,rinv20);
 507             felec            = _mm_mul_ps(velec,rinvsq20);
 508
 509             /* Update potential sum for this i atom from the interaction with this j atom. */
 510             velecsum         = _mm_add_ps(velecsum,velec);
 511
 512             fscal            = felec;
 513
 514             /* Calculate temporary vectorial force */
 515             tx               = _mm_mul_ps(fscal,dx20);
 516             ty               = _mm_mul_ps(fscal,dy20);
 517             tz               = _mm_mul_ps(fscal,dz20);
 518
 519             /* Update vectorial force */
 520             fix2             = _mm_add_ps(fix2,tx);
 521             fiy2             = _mm_add_ps(fiy2,ty);
 522             fiz2             = _mm_add_ps(fiz2,tz);
 523
 524             fjx0             = _mm_add_ps(fjx0,tx);
 525             fjy0             = _mm_add_ps(fjy0,ty);
 526             fjz0             = _mm_add_ps(fjz0,tz);
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             /* COULOMB ELECTROSTATICS */
 533             velec            = _mm_mul_ps(qq21,rinv21);
 534             felec            = _mm_mul_ps(velec,rinvsq21);
 535
 536             /* Update potential sum for this i atom from the interaction with this j atom. */
 537             velecsum         = _mm_add_ps(velecsum,velec);
 538
 539             fscal            = felec;
 540
 541             /* Calculate temporary vectorial force */
 542             tx               = _mm_mul_ps(fscal,dx21);
 543             ty               = _mm_mul_ps(fscal,dy21);
 544             tz               = _mm_mul_ps(fscal,dz21);
 545
 546             /* Update vectorial force */
 547             fix2             = _mm_add_ps(fix2,tx);
 548             fiy2             = _mm_add_ps(fiy2,ty);
 549             fiz2             = _mm_add_ps(fiz2,tz);
 550
 551             fjx1             = _mm_add_ps(fjx1,tx);
 552             fjy1             = _mm_add_ps(fjy1,ty);
 553             fjz1             = _mm_add_ps(fjz1,tz);
 554
 555             /**************************
 556              * CALCULATE INTERACTIONS *
 557              **************************/
 558
 559             /* COULOMB ELECTROSTATICS */
 560             velec            = _mm_mul_ps(qq22,rinv22);
 561             felec            = _mm_mul_ps(velec,rinvsq22);
 562
 563             /* Update potential sum for this i atom from the interaction with this j atom. */
 564             velecsum         = _mm_add_ps(velecsum,velec);
 565
 566             fscal            = felec;
 567
 568             /* Calculate temporary vectorial force */
 569             tx               = _mm_mul_ps(fscal,dx22);
 570             ty               = _mm_mul_ps(fscal,dy22);
 571             tz               = _mm_mul_ps(fscal,dz22);
 572
 573             /* Update vectorial force */
 574             fix2             = _mm_add_ps(fix2,tx);
 575             fiy2             = _mm_add_ps(fiy2,ty);
 576             fiz2             = _mm_add_ps(fiz2,tz);
 577
 578             fjx2             = _mm_add_ps(fjx2,tx);
 579             fjy2             = _mm_add_ps(fjy2,ty);
 580             fjz2             = _mm_add_ps(fjz2,tz);
 581
 582             fjptrA             = f+j_coord_offsetA;
 583             fjptrB             = f+j_coord_offsetB;
 584             fjptrC             = f+j_coord_offsetC;
 585             fjptrD             = f+j_coord_offsetD;
 586
 587             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 588                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 589
 590             /* Inner loop uses 287 flops */
 591         }
 592
 593         if(jidx<j_index_end)
 594         {
 595
 596             /* Get j neighbor index, and coordinate index */
 597             jnrlistA         = jjnr[jidx];
 598             jnrlistB         = jjnr[jidx+1];
 599             jnrlistC         = jjnr[jidx+2];
 600             jnrlistD         = jjnr[jidx+3];
 601             /* Sign of each element will be negative for non-real atoms.
 602              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 603              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 604              */
 605             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 606             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 607             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 608             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 609             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 610             j_coord_offsetA  = DIM*jnrA;
 611             j_coord_offsetB  = DIM*jnrB;
 612             j_coord_offsetC  = DIM*jnrC;
 613             j_coord_offsetD  = DIM*jnrD;
 614
 615             /* load j atom coordinates */
 616             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 617                                               x+j_coord_offsetC,x+j_coord_offsetD,
 618                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 619
 620             /* Calculate displacement vector */
 621             dx00             = _mm_sub_ps(ix0,jx0);
 622             dy00             = _mm_sub_ps(iy0,jy0);
 623             dz00             = _mm_sub_ps(iz0,jz0);
 624             dx01             = _mm_sub_ps(ix0,jx1);
 625             dy01             = _mm_sub_ps(iy0,jy1);
 626             dz01             = _mm_sub_ps(iz0,jz1);
 627             dx02             = _mm_sub_ps(ix0,jx2);
 628             dy02             = _mm_sub_ps(iy0,jy2);
 629             dz02             = _mm_sub_ps(iz0,jz2);
 630             dx10             = _mm_sub_ps(ix1,jx0);
 631             dy10             = _mm_sub_ps(iy1,jy0);
 632             dz10             = _mm_sub_ps(iz1,jz0);
 633             dx11             = _mm_sub_ps(ix1,jx1);
 634             dy11             = _mm_sub_ps(iy1,jy1);
 635             dz11             = _mm_sub_ps(iz1,jz1);
 636             dx12             = _mm_sub_ps(ix1,jx2);
 637             dy12             = _mm_sub_ps(iy1,jy2);
 638             dz12             = _mm_sub_ps(iz1,jz2);
 639             dx20             = _mm_sub_ps(ix2,jx0);
 640             dy20             = _mm_sub_ps(iy2,jy0);
 641             dz20             = _mm_sub_ps(iz2,jz0);
 642             dx21             = _mm_sub_ps(ix2,jx1);
 643             dy21             = _mm_sub_ps(iy2,jy1);
 644             dz21             = _mm_sub_ps(iz2,jz1);
 645             dx22             = _mm_sub_ps(ix2,jx2);
 646             dy22             = _mm_sub_ps(iy2,jy2);
 647             dz22             = _mm_sub_ps(iz2,jz2);
 648
 649             /* Calculate squared distance and things based on it */
 650             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 651             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 652             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 653             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 654             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 655             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 656             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 657             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 658             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 659
 660             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 661             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 662             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 663             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 664             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 665             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 666             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 667             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 668             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 669
 670             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 671             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 672             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 673             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 674             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 675             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 676             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 677             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 678             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 679
 680             fjx0             = _mm_setzero_ps();
 681             fjy0             = _mm_setzero_ps();
 682             fjz0             = _mm_setzero_ps();
 683             fjx1             = _mm_setzero_ps();
 684             fjy1             = _mm_setzero_ps();
 685             fjz1             = _mm_setzero_ps();
 686             fjx2             = _mm_setzero_ps();
 687             fjy2             = _mm_setzero_ps();
 688             fjz2             = _mm_setzero_ps();
 689
 690             /**************************
 691              * CALCULATE INTERACTIONS *
 692              **************************/
 693
 694             r00              = _mm_mul_ps(rsq00,rinv00);
 695             r00              = _mm_andnot_ps(dummy_mask,r00);
 696
 697             /* Calculate table index by multiplying r with table scale and truncate to integer */
 698             rt               = _mm_mul_ps(r00,vftabscale);
 699             vfitab           = _mm_cvttps_epi32(rt);
 700             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 701             vfitab           = _mm_slli_epi32(vfitab,3);
 702
 703             /* COULOMB ELECTROSTATICS */
 704             velec            = _mm_mul_ps(qq00,rinv00);
 705             felec            = _mm_mul_ps(velec,rinvsq00);
 706
 707             /* CUBIC SPLINE TABLE DISPERSION */
 708             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 709             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 710             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 711             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 712             _MM_TRANSPOSE4_PS(Y,F,G,H);
 713             Heps             = _mm_mul_ps(vfeps,H);
 714             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 715             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 716             vvdw6            = _mm_mul_ps(c6_00,VV);
 717             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 718             fvdw6            = _mm_mul_ps(c6_00,FF);
 719
 720             /* CUBIC SPLINE TABLE REPULSION */
 721             vfitab           = _mm_add_epi32(vfitab,ifour);
 722             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 723             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 724             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 725             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 726             _MM_TRANSPOSE4_PS(Y,F,G,H);
 727             Heps             = _mm_mul_ps(vfeps,H);
 728             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 729             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 730             vvdw12           = _mm_mul_ps(c12_00,VV);
 731             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 732             fvdw12           = _mm_mul_ps(c12_00,FF);
 733             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 734             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 735
 736             /* Update potential sum for this i atom from the interaction with this j atom. */
 737             velec            = _mm_andnot_ps(dummy_mask,velec);
 738             velecsum         = _mm_add_ps(velecsum,velec);
 739             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 740             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 741
 742             fscal            = _mm_add_ps(felec,fvdw);
 743
 744             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 745
 746             /* Calculate temporary vectorial force */
 747             tx               = _mm_mul_ps(fscal,dx00);
 748             ty               = _mm_mul_ps(fscal,dy00);
 749             tz               = _mm_mul_ps(fscal,dz00);
 750
 751             /* Update vectorial force */
 752             fix0             = _mm_add_ps(fix0,tx);
 753             fiy0             = _mm_add_ps(fiy0,ty);
 754             fiz0             = _mm_add_ps(fiz0,tz);
 755
 756             fjx0             = _mm_add_ps(fjx0,tx);
 757             fjy0             = _mm_add_ps(fjy0,ty);
 758             fjz0             = _mm_add_ps(fjz0,tz);
 759
 760             /**************************
 761              * CALCULATE INTERACTIONS *
 762              **************************/
 763
 764             /* COULOMB ELECTROSTATICS */
 765             velec            = _mm_mul_ps(qq01,rinv01);
 766             felec            = _mm_mul_ps(velec,rinvsq01);
 767
 768             /* Update potential sum for this i atom from the interaction with this j atom. */
 769             velec            = _mm_andnot_ps(dummy_mask,velec);
 770             velecsum         = _mm_add_ps(velecsum,velec);
 771
 772             fscal            = felec;
 773
 774             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 775
 776             /* Calculate temporary vectorial force */
 777             tx               = _mm_mul_ps(fscal,dx01);
 778             ty               = _mm_mul_ps(fscal,dy01);
 779             tz               = _mm_mul_ps(fscal,dz01);
 780
 781             /* Update vectorial force */
 782             fix0             = _mm_add_ps(fix0,tx);
 783             fiy0             = _mm_add_ps(fiy0,ty);
 784             fiz0             = _mm_add_ps(fiz0,tz);
 785
 786             fjx1             = _mm_add_ps(fjx1,tx);
 787             fjy1             = _mm_add_ps(fjy1,ty);
 788             fjz1             = _mm_add_ps(fjz1,tz);
 789
 790             /**************************
 791              * CALCULATE INTERACTIONS *
 792              **************************/
 793
 794             /* COULOMB ELECTROSTATICS */
 795             velec            = _mm_mul_ps(qq02,rinv02);
 796             felec            = _mm_mul_ps(velec,rinvsq02);
 797
 798             /* Update potential sum for this i atom from the interaction with this j atom. */
 799             velec            = _mm_andnot_ps(dummy_mask,velec);
 800             velecsum         = _mm_add_ps(velecsum,velec);
 801
 802             fscal            = felec;
 803
 804             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 805
 806             /* Calculate temporary vectorial force */
 807             tx               = _mm_mul_ps(fscal,dx02);
 808             ty               = _mm_mul_ps(fscal,dy02);
 809             tz               = _mm_mul_ps(fscal,dz02);
 810
 811             /* Update vectorial force */
 812             fix0             = _mm_add_ps(fix0,tx);
 813             fiy0             = _mm_add_ps(fiy0,ty);
 814             fiz0             = _mm_add_ps(fiz0,tz);
 815
 816             fjx2             = _mm_add_ps(fjx2,tx);
 817             fjy2             = _mm_add_ps(fjy2,ty);
 818             fjz2             = _mm_add_ps(fjz2,tz);
 819
 820             /**************************
 821              * CALCULATE INTERACTIONS *
 822              **************************/
 823
 824             /* COULOMB ELECTROSTATICS */
 825             velec            = _mm_mul_ps(qq10,rinv10);
 826             felec            = _mm_mul_ps(velec,rinvsq10);
 827
 828             /* Update potential sum for this i atom from the interaction with this j atom. */
 829             velec            = _mm_andnot_ps(dummy_mask,velec);
 830             velecsum         = _mm_add_ps(velecsum,velec);
 831
 832             fscal            = felec;
 833
 834             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 835
 836             /* Calculate temporary vectorial force */
 837             tx               = _mm_mul_ps(fscal,dx10);
 838             ty               = _mm_mul_ps(fscal,dy10);
 839             tz               = _mm_mul_ps(fscal,dz10);
 840
 841             /* Update vectorial force */
 842             fix1             = _mm_add_ps(fix1,tx);
 843             fiy1             = _mm_add_ps(fiy1,ty);
 844             fiz1             = _mm_add_ps(fiz1,tz);
 845
 846             fjx0             = _mm_add_ps(fjx0,tx);
 847             fjy0             = _mm_add_ps(fjy0,ty);
 848             fjz0             = _mm_add_ps(fjz0,tz);
 849
 850             /**************************
 851              * CALCULATE INTERACTIONS *
 852              **************************/
 853
 854             /* COULOMB ELECTROSTATICS */
 855             velec            = _mm_mul_ps(qq11,rinv11);
 856             felec            = _mm_mul_ps(velec,rinvsq11);
 857
 858             /* Update potential sum for this i atom from the interaction with this j atom. */
 859             velec            = _mm_andnot_ps(dummy_mask,velec);
 860             velecsum         = _mm_add_ps(velecsum,velec);
 861
 862             fscal            = felec;
 863
 864             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 865
 866             /* Calculate temporary vectorial force */
 867             tx               = _mm_mul_ps(fscal,dx11);
 868             ty               = _mm_mul_ps(fscal,dy11);
 869             tz               = _mm_mul_ps(fscal,dz11);
 870
 871             /* Update vectorial force */
 872             fix1             = _mm_add_ps(fix1,tx);
 873             fiy1             = _mm_add_ps(fiy1,ty);
 874             fiz1             = _mm_add_ps(fiz1,tz);
 875
 876             fjx1             = _mm_add_ps(fjx1,tx);
 877             fjy1             = _mm_add_ps(fjy1,ty);
 878             fjz1             = _mm_add_ps(fjz1,tz);
 879
 880             /**************************
 881              * CALCULATE INTERACTIONS *
 882              **************************/
 883
 884             /* COULOMB ELECTROSTATICS */
 885             velec            = _mm_mul_ps(qq12,rinv12);
 886             felec            = _mm_mul_ps(velec,rinvsq12);
 887
 888             /* Update potential sum for this i atom from the interaction with this j atom. */
 889             velec            = _mm_andnot_ps(dummy_mask,velec);
 890             velecsum         = _mm_add_ps(velecsum,velec);
 891
 892             fscal            = felec;
 893
 894             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 895
 896             /* Calculate temporary vectorial force */
 897             tx               = _mm_mul_ps(fscal,dx12);
 898             ty               = _mm_mul_ps(fscal,dy12);
 899             tz               = _mm_mul_ps(fscal,dz12);
 900
 901             /* Update vectorial force */
 902             fix1             = _mm_add_ps(fix1,tx);
 903             fiy1             = _mm_add_ps(fiy1,ty);
 904             fiz1             = _mm_add_ps(fiz1,tz);
 905
 906             fjx2             = _mm_add_ps(fjx2,tx);
 907             fjy2             = _mm_add_ps(fjy2,ty);
 908             fjz2             = _mm_add_ps(fjz2,tz);
 909
 910             /**************************
 911              * CALCULATE INTERACTIONS *
 912              **************************/
 913
 914             /* COULOMB ELECTROSTATICS */
 915             velec            = _mm_mul_ps(qq20,rinv20);
 916             felec            = _mm_mul_ps(velec,rinvsq20);
 917
 918             /* Update potential sum for this i atom from the interaction with this j atom. */
 919             velec            = _mm_andnot_ps(dummy_mask,velec);
 920             velecsum         = _mm_add_ps(velecsum,velec);
 921
 922             fscal            = felec;
 923
 924             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 925
 926             /* Calculate temporary vectorial force */
 927             tx               = _mm_mul_ps(fscal,dx20);
 928             ty               = _mm_mul_ps(fscal,dy20);
 929             tz               = _mm_mul_ps(fscal,dz20);
 930
 931             /* Update vectorial force */
 932             fix2             = _mm_add_ps(fix2,tx);
 933             fiy2             = _mm_add_ps(fiy2,ty);
 934             fiz2             = _mm_add_ps(fiz2,tz);
 935
 936             fjx0             = _mm_add_ps(fjx0,tx);
 937             fjy0             = _mm_add_ps(fjy0,ty);
 938             fjz0             = _mm_add_ps(fjz0,tz);
 939
 940             /**************************
 941              * CALCULATE INTERACTIONS *
 942              **************************/
 943
 944             /* COULOMB ELECTROSTATICS */
 945             velec            = _mm_mul_ps(qq21,rinv21);
 946             felec            = _mm_mul_ps(velec,rinvsq21);
 947
 948             /* Update potential sum for this i atom from the interaction with this j atom. */
 949             velec            = _mm_andnot_ps(dummy_mask,velec);
 950             velecsum         = _mm_add_ps(velecsum,velec);
 951
 952             fscal            = felec;
 953
 954             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 955
 956             /* Calculate temporary vectorial force */
 957             tx               = _mm_mul_ps(fscal,dx21);
 958             ty               = _mm_mul_ps(fscal,dy21);
 959             tz               = _mm_mul_ps(fscal,dz21);
 960
 961             /* Update vectorial force */
 962             fix2             = _mm_add_ps(fix2,tx);
 963             fiy2             = _mm_add_ps(fiy2,ty);
 964             fiz2             = _mm_add_ps(fiz2,tz);
 965
 966             fjx1             = _mm_add_ps(fjx1,tx);
 967             fjy1             = _mm_add_ps(fjy1,ty);
 968             fjz1             = _mm_add_ps(fjz1,tz);
 969
 970             /**************************
 971              * CALCULATE INTERACTIONS *
 972              **************************/
 973
 974             /* COULOMB ELECTROSTATICS */
 975             velec            = _mm_mul_ps(qq22,rinv22);
 976             felec            = _mm_mul_ps(velec,rinvsq22);
 977
 978             /* Update potential sum for this i atom from the interaction with this j atom. */
 979             velec            = _mm_andnot_ps(dummy_mask,velec);
 980             velecsum         = _mm_add_ps(velecsum,velec);
 981
 982             fscal            = felec;
 983
 984             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 985
 986             /* Calculate temporary vectorial force */
 987             tx               = _mm_mul_ps(fscal,dx22);
 988             ty               = _mm_mul_ps(fscal,dy22);
 989             tz               = _mm_mul_ps(fscal,dz22);
 990
 991             /* Update vectorial force */
 992             fix2             = _mm_add_ps(fix2,tx);
 993             fiy2             = _mm_add_ps(fiy2,ty);
 994             fiz2             = _mm_add_ps(fiz2,tz);
 995
 996             fjx2             = _mm_add_ps(fjx2,tx);
 997             fjy2             = _mm_add_ps(fjy2,ty);
 998             fjz2             = _mm_add_ps(fjz2,tz);
 999
1000             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1001             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1002             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1003             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1004
1005             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1006                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1007
1008             /* Inner loop uses 288 flops */
1009         }
1010
1011         /* End of innermost loop */
1012
1013         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1014                                               f+i_coord_offset,fshift+i_shift_offset);
1015
1016         ggid                        = gid[iidx];
1017         /* Update potential energies */
1018         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1019         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1020
1021         /* Increment number of inner iterations */
1022         inneriter                  += j_index_end - j_index_start;
1023
1024         /* Outer loop uses 20 flops */
1025     }
1026
1027     /* Increment number of outer iterations */
1028     outeriter        += nri;
1029
1030     /* Update outer/inner flops */
1031
1032     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*288);
1033 }
1034 /*
1035  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sse2_single
1036  * Electrostatics interaction: Coulomb
1037  * VdW interaction:            CubicSplineTable
1038  * Geometry:                   Water3-Water3
1039  * Calculate force/pot:        Force
1040  */
1041 void
1042 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sse2_single
1043                     (t_nblist                    * gmx_restrict       nlist,
1044                      rvec                        * gmx_restrict          xx,
1045                      rvec                        * gmx_restrict          ff,
1046                      t_forcerec                  * gmx_restrict          fr,
1047                      t_mdatoms                   * gmx_restrict     mdatoms,
1048                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1049                      t_nrnb                      * gmx_restrict        nrnb)
1050 {
1051     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1052      * just 0 for non-waters.
1053      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1054      * jnr indices corresponding to data put in the four positions in the SIMD register.
1055      */
1056     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1057     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1058     int              jnrA,jnrB,jnrC,jnrD;
1059     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1060     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1061     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1062     real             rcutoff_scalar;
1063     real             *shiftvec,*fshift,*x,*f;
1064     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1065     real             scratch[4*DIM];
1066     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1067     int              vdwioffset0;
1068     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1069     int              vdwioffset1;
1070     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1071     int              vdwioffset2;
1072     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1073     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1074     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1075     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1076     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1077     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1078     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1079     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1080     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1081     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1082     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1083     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1084     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1085     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1086     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1087     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1088     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1089     real             *charge;
1090     int              nvdwtype;
1091     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1092     int              *vdwtype;
1093     real             *vdwparam;
1094     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1095     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1096     __m128i          vfitab;
1097     __m128i          ifour       = _mm_set1_epi32(4);
1098     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1099     real             *vftab;
1100     __m128           dummy_mask,cutoff_mask;
1101     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1102     __m128           one     = _mm_set1_ps(1.0);
1103     __m128           two     = _mm_set1_ps(2.0);
1104     x                = xx[0];
1105     f                = ff[0];
1106
1107     nri              = nlist->nri;
1108     iinr             = nlist->iinr;
1109     jindex           = nlist->jindex;
1110     jjnr             = nlist->jjnr;
1111     shiftidx         = nlist->shift;
1112     gid              = nlist->gid;
1113     shiftvec         = fr->shift_vec[0];
1114     fshift           = fr->fshift[0];
1115     facel            = _mm_set1_ps(fr->epsfac);
1116     charge           = mdatoms->chargeA;
1117     nvdwtype         = fr->ntype;
1118     vdwparam         = fr->nbfp;
1119     vdwtype          = mdatoms->typeA;
1120
1121     vftab            = kernel_data->table_vdw->data;
1122     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1123
1124     /* Setup water-specific parameters */
1125     inr              = nlist->iinr[0];
1126     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1127     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1128     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1129     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1130
1131     jq0              = _mm_set1_ps(charge[inr+0]);
1132     jq1              = _mm_set1_ps(charge[inr+1]);
1133     jq2              = _mm_set1_ps(charge[inr+2]);
1134     vdwjidx0A        = 2*vdwtype[inr+0];
1135     qq00             = _mm_mul_ps(iq0,jq0);
1136     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1137     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1138     qq01             = _mm_mul_ps(iq0,jq1);
1139     qq02             = _mm_mul_ps(iq0,jq2);
1140     qq10             = _mm_mul_ps(iq1,jq0);
1141     qq11             = _mm_mul_ps(iq1,jq1);
1142     qq12             = _mm_mul_ps(iq1,jq2);
1143     qq20             = _mm_mul_ps(iq2,jq0);
1144     qq21             = _mm_mul_ps(iq2,jq1);
1145     qq22             = _mm_mul_ps(iq2,jq2);
1146
1147     /* Avoid stupid compiler warnings */
1148     jnrA = jnrB = jnrC = jnrD = 0;
1149     j_coord_offsetA = 0;
1150     j_coord_offsetB = 0;
1151     j_coord_offsetC = 0;
1152     j_coord_offsetD = 0;
1153
1154     outeriter        = 0;
1155     inneriter        = 0;
1156
1157     for(iidx=0;iidx<4*DIM;iidx++)
1158     {
1159         scratch[iidx] = 0.0;
1160     }
1161
1162     /* Start outer loop over neighborlists */
1163     for(iidx=0; iidx<nri; iidx++)
1164     {
1165         /* Load shift vector for this list */
1166         i_shift_offset   = DIM*shiftidx[iidx];
1167
1168         /* Load limits for loop over neighbors */
1169         j_index_start    = jindex[iidx];
1170         j_index_end      = jindex[iidx+1];
1171
1172         /* Get outer coordinate index */
1173         inr              = iinr[iidx];
1174         i_coord_offset   = DIM*inr;
1175
1176         /* Load i particle coords and add shift vector */
1177         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1178                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1179
1180         fix0             = _mm_setzero_ps();
1181         fiy0             = _mm_setzero_ps();
1182         fiz0             = _mm_setzero_ps();
1183         fix1             = _mm_setzero_ps();
1184         fiy1             = _mm_setzero_ps();
1185         fiz1             = _mm_setzero_ps();
1186         fix2             = _mm_setzero_ps();
1187         fiy2             = _mm_setzero_ps();
1188         fiz2             = _mm_setzero_ps();
1189
1190         /* Start inner kernel loop */
1191         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1192         {
1193
1194             /* Get j neighbor index, and coordinate index */
1195             jnrA             = jjnr[jidx];
1196             jnrB             = jjnr[jidx+1];
1197             jnrC             = jjnr[jidx+2];
1198             jnrD             = jjnr[jidx+3];
1199             j_coord_offsetA  = DIM*jnrA;
1200             j_coord_offsetB  = DIM*jnrB;
1201             j_coord_offsetC  = DIM*jnrC;
1202             j_coord_offsetD  = DIM*jnrD;
1203
1204             /* load j atom coordinates */
1205             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1206                                               x+j_coord_offsetC,x+j_coord_offsetD,
1207                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1208
1209             /* Calculate displacement vector */
1210             dx00             = _mm_sub_ps(ix0,jx0);
1211             dy00             = _mm_sub_ps(iy0,jy0);
1212             dz00             = _mm_sub_ps(iz0,jz0);
1213             dx01             = _mm_sub_ps(ix0,jx1);
1214             dy01             = _mm_sub_ps(iy0,jy1);
1215             dz01             = _mm_sub_ps(iz0,jz1);
1216             dx02             = _mm_sub_ps(ix0,jx2);
1217             dy02             = _mm_sub_ps(iy0,jy2);
1218             dz02             = _mm_sub_ps(iz0,jz2);
1219             dx10             = _mm_sub_ps(ix1,jx0);
1220             dy10             = _mm_sub_ps(iy1,jy0);
1221             dz10             = _mm_sub_ps(iz1,jz0);
1222             dx11             = _mm_sub_ps(ix1,jx1);
1223             dy11             = _mm_sub_ps(iy1,jy1);
1224             dz11             = _mm_sub_ps(iz1,jz1);
1225             dx12             = _mm_sub_ps(ix1,jx2);
1226             dy12             = _mm_sub_ps(iy1,jy2);
1227             dz12             = _mm_sub_ps(iz1,jz2);
1228             dx20             = _mm_sub_ps(ix2,jx0);
1229             dy20             = _mm_sub_ps(iy2,jy0);
1230             dz20             = _mm_sub_ps(iz2,jz0);
1231             dx21             = _mm_sub_ps(ix2,jx1);
1232             dy21             = _mm_sub_ps(iy2,jy1);
1233             dz21             = _mm_sub_ps(iz2,jz1);
1234             dx22             = _mm_sub_ps(ix2,jx2);
1235             dy22             = _mm_sub_ps(iy2,jy2);
1236             dz22             = _mm_sub_ps(iz2,jz2);
1237
1238             /* Calculate squared distance and things based on it */
1239             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1240             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1241             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1242             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1243             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1244             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1245             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1246             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1247             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1248
1249             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1250             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1251             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1252             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1253             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1254             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1255             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1256             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1257             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1258
1259             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1260             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1261             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1262             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1263             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1264             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1265             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1266             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1267             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1268
1269             fjx0             = _mm_setzero_ps();
1270             fjy0             = _mm_setzero_ps();
1271             fjz0             = _mm_setzero_ps();
1272             fjx1             = _mm_setzero_ps();
1273             fjy1             = _mm_setzero_ps();
1274             fjz1             = _mm_setzero_ps();
1275             fjx2             = _mm_setzero_ps();
1276             fjy2             = _mm_setzero_ps();
1277             fjz2             = _mm_setzero_ps();
1278
1279             /**************************
1280              * CALCULATE INTERACTIONS *
1281              **************************/
1282
1283             r00              = _mm_mul_ps(rsq00,rinv00);
1284
1285             /* Calculate table index by multiplying r with table scale and truncate to integer */
1286             rt               = _mm_mul_ps(r00,vftabscale);
1287             vfitab           = _mm_cvttps_epi32(rt);
1288             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1289             vfitab           = _mm_slli_epi32(vfitab,3);
1290
1291             /* COULOMB ELECTROSTATICS */
1292             velec            = _mm_mul_ps(qq00,rinv00);
1293             felec            = _mm_mul_ps(velec,rinvsq00);
1294
1295             /* CUBIC SPLINE TABLE DISPERSION */
1296             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1297             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1298             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1299             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1300             _MM_TRANSPOSE4_PS(Y,F,G,H);
1301             Heps             = _mm_mul_ps(vfeps,H);
1302             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1303             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1304             fvdw6            = _mm_mul_ps(c6_00,FF);
1305
1306             /* CUBIC SPLINE TABLE REPULSION */
1307             vfitab           = _mm_add_epi32(vfitab,ifour);
1308             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1309             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1310             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1311             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1312             _MM_TRANSPOSE4_PS(Y,F,G,H);
1313             Heps             = _mm_mul_ps(vfeps,H);
1314             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1315             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1316             fvdw12           = _mm_mul_ps(c12_00,FF);
1317             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1318
1319             fscal            = _mm_add_ps(felec,fvdw);
1320
1321             /* Calculate temporary vectorial force */
1322             tx               = _mm_mul_ps(fscal,dx00);
1323             ty               = _mm_mul_ps(fscal,dy00);
1324             tz               = _mm_mul_ps(fscal,dz00);
1325
1326             /* Update vectorial force */
1327             fix0             = _mm_add_ps(fix0,tx);
1328             fiy0             = _mm_add_ps(fiy0,ty);
1329             fiz0             = _mm_add_ps(fiz0,tz);
1330
1331             fjx0             = _mm_add_ps(fjx0,tx);
1332             fjy0             = _mm_add_ps(fjy0,ty);
1333             fjz0             = _mm_add_ps(fjz0,tz);
1334
1335             /**************************
1336              * CALCULATE INTERACTIONS *
1337              **************************/
1338
1339             /* COULOMB ELECTROSTATICS */
1340             velec            = _mm_mul_ps(qq01,rinv01);
1341             felec            = _mm_mul_ps(velec,rinvsq01);
1342
1343             fscal            = felec;
1344
1345             /* Calculate temporary vectorial force */
1346             tx               = _mm_mul_ps(fscal,dx01);
1347             ty               = _mm_mul_ps(fscal,dy01);
1348             tz               = _mm_mul_ps(fscal,dz01);
1349
1350             /* Update vectorial force */
1351             fix0             = _mm_add_ps(fix0,tx);
1352             fiy0             = _mm_add_ps(fiy0,ty);
1353             fiz0             = _mm_add_ps(fiz0,tz);
1354
1355             fjx1             = _mm_add_ps(fjx1,tx);
1356             fjy1             = _mm_add_ps(fjy1,ty);
1357             fjz1             = _mm_add_ps(fjz1,tz);
1358
1359             /**************************
1360              * CALCULATE INTERACTIONS *
1361              **************************/
1362
1363             /* COULOMB ELECTROSTATICS */
1364             velec            = _mm_mul_ps(qq02,rinv02);
1365             felec            = _mm_mul_ps(velec,rinvsq02);
1366
1367             fscal            = felec;
1368
1369             /* Calculate temporary vectorial force */
1370             tx               = _mm_mul_ps(fscal,dx02);
1371             ty               = _mm_mul_ps(fscal,dy02);
1372             tz               = _mm_mul_ps(fscal,dz02);
1373
1374             /* Update vectorial force */
1375             fix0             = _mm_add_ps(fix0,tx);
1376             fiy0             = _mm_add_ps(fiy0,ty);
1377             fiz0             = _mm_add_ps(fiz0,tz);
1378
1379             fjx2             = _mm_add_ps(fjx2,tx);
1380             fjy2             = _mm_add_ps(fjy2,ty);
1381             fjz2             = _mm_add_ps(fjz2,tz);
1382
1383             /**************************
1384              * CALCULATE INTERACTIONS *
1385              **************************/
1386
1387             /* COULOMB ELECTROSTATICS */
1388             velec            = _mm_mul_ps(qq10,rinv10);
1389             felec            = _mm_mul_ps(velec,rinvsq10);
1390
1391             fscal            = felec;
1392
1393             /* Calculate temporary vectorial force */
1394             tx               = _mm_mul_ps(fscal,dx10);
1395             ty               = _mm_mul_ps(fscal,dy10);
1396             tz               = _mm_mul_ps(fscal,dz10);
1397
1398             /* Update vectorial force */
1399             fix1             = _mm_add_ps(fix1,tx);
1400             fiy1             = _mm_add_ps(fiy1,ty);
1401             fiz1             = _mm_add_ps(fiz1,tz);
1402
1403             fjx0             = _mm_add_ps(fjx0,tx);
1404             fjy0             = _mm_add_ps(fjy0,ty);
1405             fjz0             = _mm_add_ps(fjz0,tz);
1406
1407             /**************************
1408              * CALCULATE INTERACTIONS *
1409              **************************/
1410
1411             /* COULOMB ELECTROSTATICS */
1412             velec            = _mm_mul_ps(qq11,rinv11);
1413             felec            = _mm_mul_ps(velec,rinvsq11);
1414
1415             fscal            = felec;
1416
1417             /* Calculate temporary vectorial force */
1418             tx               = _mm_mul_ps(fscal,dx11);
1419             ty               = _mm_mul_ps(fscal,dy11);
1420             tz               = _mm_mul_ps(fscal,dz11);
1421
1422             /* Update vectorial force */
1423             fix1             = _mm_add_ps(fix1,tx);
1424             fiy1             = _mm_add_ps(fiy1,ty);
1425             fiz1             = _mm_add_ps(fiz1,tz);
1426
1427             fjx1             = _mm_add_ps(fjx1,tx);
1428             fjy1             = _mm_add_ps(fjy1,ty);
1429             fjz1             = _mm_add_ps(fjz1,tz);
1430
1431             /**************************
1432              * CALCULATE INTERACTIONS *
1433              **************************/
1434
1435             /* COULOMB ELECTROSTATICS */
1436             velec            = _mm_mul_ps(qq12,rinv12);
1437             felec            = _mm_mul_ps(velec,rinvsq12);
1438
1439             fscal            = felec;
1440
1441             /* Calculate temporary vectorial force */
1442             tx               = _mm_mul_ps(fscal,dx12);
1443             ty               = _mm_mul_ps(fscal,dy12);
1444             tz               = _mm_mul_ps(fscal,dz12);
1445
1446             /* Update vectorial force */
1447             fix1             = _mm_add_ps(fix1,tx);
1448             fiy1             = _mm_add_ps(fiy1,ty);
1449             fiz1             = _mm_add_ps(fiz1,tz);
1450
1451             fjx2             = _mm_add_ps(fjx2,tx);
1452             fjy2             = _mm_add_ps(fjy2,ty);
1453             fjz2             = _mm_add_ps(fjz2,tz);
1454
1455             /**************************
1456              * CALCULATE INTERACTIONS *
1457              **************************/
1458
1459             /* COULOMB ELECTROSTATICS */
1460             velec            = _mm_mul_ps(qq20,rinv20);
1461             felec            = _mm_mul_ps(velec,rinvsq20);
1462
1463             fscal            = felec;
1464
1465             /* Calculate temporary vectorial force */
1466             tx               = _mm_mul_ps(fscal,dx20);
1467             ty               = _mm_mul_ps(fscal,dy20);
1468             tz               = _mm_mul_ps(fscal,dz20);
1469
1470             /* Update vectorial force */
1471             fix2             = _mm_add_ps(fix2,tx);
1472             fiy2             = _mm_add_ps(fiy2,ty);
1473             fiz2             = _mm_add_ps(fiz2,tz);
1474
1475             fjx0             = _mm_add_ps(fjx0,tx);
1476             fjy0             = _mm_add_ps(fjy0,ty);
1477             fjz0             = _mm_add_ps(fjz0,tz);
1478
1479             /**************************
1480              * CALCULATE INTERACTIONS *
1481              **************************/
1482
1483             /* COULOMB ELECTROSTATICS */
1484             velec            = _mm_mul_ps(qq21,rinv21);
1485             felec            = _mm_mul_ps(velec,rinvsq21);
1486
1487             fscal            = felec;
1488
1489             /* Calculate temporary vectorial force */
1490             tx               = _mm_mul_ps(fscal,dx21);
1491             ty               = _mm_mul_ps(fscal,dy21);
1492             tz               = _mm_mul_ps(fscal,dz21);
1493
1494             /* Update vectorial force */
1495             fix2             = _mm_add_ps(fix2,tx);
1496             fiy2             = _mm_add_ps(fiy2,ty);
1497             fiz2             = _mm_add_ps(fiz2,tz);
1498
1499             fjx1             = _mm_add_ps(fjx1,tx);
1500             fjy1             = _mm_add_ps(fjy1,ty);
1501             fjz1             = _mm_add_ps(fjz1,tz);
1502
1503             /**************************
1504              * CALCULATE INTERACTIONS *
1505              **************************/
1506
1507             /* COULOMB ELECTROSTATICS */
1508             velec            = _mm_mul_ps(qq22,rinv22);
1509             felec            = _mm_mul_ps(velec,rinvsq22);
1510
1511             fscal            = felec;
1512
1513             /* Calculate temporary vectorial force */
1514             tx               = _mm_mul_ps(fscal,dx22);
1515             ty               = _mm_mul_ps(fscal,dy22);
1516             tz               = _mm_mul_ps(fscal,dz22);
1517
1518             /* Update vectorial force */
1519             fix2             = _mm_add_ps(fix2,tx);
1520             fiy2             = _mm_add_ps(fiy2,ty);
1521             fiz2             = _mm_add_ps(fiz2,tz);
1522
1523             fjx2             = _mm_add_ps(fjx2,tx);
1524             fjy2             = _mm_add_ps(fjy2,ty);
1525             fjz2             = _mm_add_ps(fjz2,tz);
1526
1527             fjptrA             = f+j_coord_offsetA;
1528             fjptrB             = f+j_coord_offsetB;
1529             fjptrC             = f+j_coord_offsetC;
1530             fjptrD             = f+j_coord_offsetD;
1531
1532             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1533                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1534
1535             /* Inner loop uses 270 flops */
1536         }
1537
1538         if(jidx<j_index_end)
1539         {
1540
1541             /* Get j neighbor index, and coordinate index */
1542             jnrlistA         = jjnr[jidx];
1543             jnrlistB         = jjnr[jidx+1];
1544             jnrlistC         = jjnr[jidx+2];
1545             jnrlistD         = jjnr[jidx+3];
1546             /* Sign of each element will be negative for non-real atoms.
1547              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1548              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1549              */
1550             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1551             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1552             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1553             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1554             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1555             j_coord_offsetA  = DIM*jnrA;
1556             j_coord_offsetB  = DIM*jnrB;
1557             j_coord_offsetC  = DIM*jnrC;
1558             j_coord_offsetD  = DIM*jnrD;
1559
1560             /* load j atom coordinates */
1561             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1562                                               x+j_coord_offsetC,x+j_coord_offsetD,
1563                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1564
1565             /* Calculate displacement vector */
1566             dx00             = _mm_sub_ps(ix0,jx0);
1567             dy00             = _mm_sub_ps(iy0,jy0);
1568             dz00             = _mm_sub_ps(iz0,jz0);
1569             dx01             = _mm_sub_ps(ix0,jx1);
1570             dy01             = _mm_sub_ps(iy0,jy1);
1571             dz01             = _mm_sub_ps(iz0,jz1);
1572             dx02             = _mm_sub_ps(ix0,jx2);
1573             dy02             = _mm_sub_ps(iy0,jy2);
1574             dz02             = _mm_sub_ps(iz0,jz2);
1575             dx10             = _mm_sub_ps(ix1,jx0);
1576             dy10             = _mm_sub_ps(iy1,jy0);
1577             dz10             = _mm_sub_ps(iz1,jz0);
1578             dx11             = _mm_sub_ps(ix1,jx1);
1579             dy11             = _mm_sub_ps(iy1,jy1);
1580             dz11             = _mm_sub_ps(iz1,jz1);
1581             dx12             = _mm_sub_ps(ix1,jx2);
1582             dy12             = _mm_sub_ps(iy1,jy2);
1583             dz12             = _mm_sub_ps(iz1,jz2);
1584             dx20             = _mm_sub_ps(ix2,jx0);
1585             dy20             = _mm_sub_ps(iy2,jy0);
1586             dz20             = _mm_sub_ps(iz2,jz0);
1587             dx21             = _mm_sub_ps(ix2,jx1);
1588             dy21             = _mm_sub_ps(iy2,jy1);
1589             dz21             = _mm_sub_ps(iz2,jz1);
1590             dx22             = _mm_sub_ps(ix2,jx2);
1591             dy22             = _mm_sub_ps(iy2,jy2);
1592             dz22             = _mm_sub_ps(iz2,jz2);
1593
1594             /* Calculate squared distance and things based on it */
1595             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1596             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1597             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1598             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1599             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1600             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1601             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1602             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1603             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1604
1605             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1606             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1607             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1608             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1609             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1610             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1611             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1612             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1613             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1614
1615             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1616             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1617             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1618             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1619             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1620             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1621             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1622             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1623             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1624
1625             fjx0             = _mm_setzero_ps();
1626             fjy0             = _mm_setzero_ps();
1627             fjz0             = _mm_setzero_ps();
1628             fjx1             = _mm_setzero_ps();
1629             fjy1             = _mm_setzero_ps();
1630             fjz1             = _mm_setzero_ps();
1631             fjx2             = _mm_setzero_ps();
1632             fjy2             = _mm_setzero_ps();
1633             fjz2             = _mm_setzero_ps();
1634
1635             /**************************
1636              * CALCULATE INTERACTIONS *
1637              **************************/
1638
1639             r00              = _mm_mul_ps(rsq00,rinv00);
1640             r00              = _mm_andnot_ps(dummy_mask,r00);
1641
1642             /* Calculate table index by multiplying r with table scale and truncate to integer */
1643             rt               = _mm_mul_ps(r00,vftabscale);
1644             vfitab           = _mm_cvttps_epi32(rt);
1645             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1646             vfitab           = _mm_slli_epi32(vfitab,3);
1647
1648             /* COULOMB ELECTROSTATICS */
1649             velec            = _mm_mul_ps(qq00,rinv00);
1650             felec            = _mm_mul_ps(velec,rinvsq00);
1651
1652             /* CUBIC SPLINE TABLE DISPERSION */
1653             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1654             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1655             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1656             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1657             _MM_TRANSPOSE4_PS(Y,F,G,H);
1658             Heps             = _mm_mul_ps(vfeps,H);
1659             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1660             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1661             fvdw6            = _mm_mul_ps(c6_00,FF);
1662
1663             /* CUBIC SPLINE TABLE REPULSION */
1664             vfitab           = _mm_add_epi32(vfitab,ifour);
1665             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1666             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1667             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1668             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1669             _MM_TRANSPOSE4_PS(Y,F,G,H);
1670             Heps             = _mm_mul_ps(vfeps,H);
1671             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1672             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1673             fvdw12           = _mm_mul_ps(c12_00,FF);
1674             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1675
1676             fscal            = _mm_add_ps(felec,fvdw);
1677
1678             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1679
1680             /* Calculate temporary vectorial force */
1681             tx               = _mm_mul_ps(fscal,dx00);
1682             ty               = _mm_mul_ps(fscal,dy00);
1683             tz               = _mm_mul_ps(fscal,dz00);
1684
1685             /* Update vectorial force */
1686             fix0             = _mm_add_ps(fix0,tx);
1687             fiy0             = _mm_add_ps(fiy0,ty);
1688             fiz0             = _mm_add_ps(fiz0,tz);
1689
1690             fjx0             = _mm_add_ps(fjx0,tx);
1691             fjy0             = _mm_add_ps(fjy0,ty);
1692             fjz0             = _mm_add_ps(fjz0,tz);
1693
1694             /**************************
1695              * CALCULATE INTERACTIONS *
1696              **************************/
1697
1698             /* COULOMB ELECTROSTATICS */
1699             velec            = _mm_mul_ps(qq01,rinv01);
1700             felec            = _mm_mul_ps(velec,rinvsq01);
1701
1702             fscal            = felec;
1703
1704             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1705
1706             /* Calculate temporary vectorial force */
1707             tx               = _mm_mul_ps(fscal,dx01);
1708             ty               = _mm_mul_ps(fscal,dy01);
1709             tz               = _mm_mul_ps(fscal,dz01);
1710
1711             /* Update vectorial force */
1712             fix0             = _mm_add_ps(fix0,tx);
1713             fiy0             = _mm_add_ps(fiy0,ty);
1714             fiz0             = _mm_add_ps(fiz0,tz);
1715
1716             fjx1             = _mm_add_ps(fjx1,tx);
1717             fjy1             = _mm_add_ps(fjy1,ty);
1718             fjz1             = _mm_add_ps(fjz1,tz);
1719
1720             /**************************
1721              * CALCULATE INTERACTIONS *
1722              **************************/
1723
1724             /* COULOMB ELECTROSTATICS */
1725             velec            = _mm_mul_ps(qq02,rinv02);
1726             felec            = _mm_mul_ps(velec,rinvsq02);
1727
1728             fscal            = felec;
1729
1730             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1731
1732             /* Calculate temporary vectorial force */
1733             tx               = _mm_mul_ps(fscal,dx02);
1734             ty               = _mm_mul_ps(fscal,dy02);
1735             tz               = _mm_mul_ps(fscal,dz02);
1736
1737             /* Update vectorial force */
1738             fix0             = _mm_add_ps(fix0,tx);
1739             fiy0             = _mm_add_ps(fiy0,ty);
1740             fiz0             = _mm_add_ps(fiz0,tz);
1741
1742             fjx2             = _mm_add_ps(fjx2,tx);
1743             fjy2             = _mm_add_ps(fjy2,ty);
1744             fjz2             = _mm_add_ps(fjz2,tz);
1745
1746             /**************************
1747              * CALCULATE INTERACTIONS *
1748              **************************/
1749
1750             /* COULOMB ELECTROSTATICS */
1751             velec            = _mm_mul_ps(qq10,rinv10);
1752             felec            = _mm_mul_ps(velec,rinvsq10);
1753
1754             fscal            = felec;
1755
1756             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1757
1758             /* Calculate temporary vectorial force */
1759             tx               = _mm_mul_ps(fscal,dx10);
1760             ty               = _mm_mul_ps(fscal,dy10);
1761             tz               = _mm_mul_ps(fscal,dz10);
1762
1763             /* Update vectorial force */
1764             fix1             = _mm_add_ps(fix1,tx);
1765             fiy1             = _mm_add_ps(fiy1,ty);
1766             fiz1             = _mm_add_ps(fiz1,tz);
1767
1768             fjx0             = _mm_add_ps(fjx0,tx);
1769             fjy0             = _mm_add_ps(fjy0,ty);
1770             fjz0             = _mm_add_ps(fjz0,tz);
1771
1772             /**************************
1773              * CALCULATE INTERACTIONS *
1774              **************************/
1775
1776             /* COULOMB ELECTROSTATICS */
1777             velec            = _mm_mul_ps(qq11,rinv11);
1778             felec            = _mm_mul_ps(velec,rinvsq11);
1779
1780             fscal            = felec;
1781
1782             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1783
1784             /* Calculate temporary vectorial force */
1785             tx               = _mm_mul_ps(fscal,dx11);
1786             ty               = _mm_mul_ps(fscal,dy11);
1787             tz               = _mm_mul_ps(fscal,dz11);
1788
1789             /* Update vectorial force */
1790             fix1             = _mm_add_ps(fix1,tx);
1791             fiy1             = _mm_add_ps(fiy1,ty);
1792             fiz1             = _mm_add_ps(fiz1,tz);
1793
1794             fjx1             = _mm_add_ps(fjx1,tx);
1795             fjy1             = _mm_add_ps(fjy1,ty);
1796             fjz1             = _mm_add_ps(fjz1,tz);
1797
1798             /**************************
1799              * CALCULATE INTERACTIONS *
1800              **************************/
1801
1802             /* COULOMB ELECTROSTATICS */
1803             velec            = _mm_mul_ps(qq12,rinv12);
1804             felec            = _mm_mul_ps(velec,rinvsq12);
1805
1806             fscal            = felec;
1807
1808             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1809
1810             /* Calculate temporary vectorial force */
1811             tx               = _mm_mul_ps(fscal,dx12);
1812             ty               = _mm_mul_ps(fscal,dy12);
1813             tz               = _mm_mul_ps(fscal,dz12);
1814
1815             /* Update vectorial force */
1816             fix1             = _mm_add_ps(fix1,tx);
1817             fiy1             = _mm_add_ps(fiy1,ty);
1818             fiz1             = _mm_add_ps(fiz1,tz);
1819
1820             fjx2             = _mm_add_ps(fjx2,tx);
1821             fjy2             = _mm_add_ps(fjy2,ty);
1822             fjz2             = _mm_add_ps(fjz2,tz);
1823
1824             /**************************
1825              * CALCULATE INTERACTIONS *
1826              **************************/
1827
1828             /* COULOMB ELECTROSTATICS */
1829             velec            = _mm_mul_ps(qq20,rinv20);
1830             felec            = _mm_mul_ps(velec,rinvsq20);
1831
1832             fscal            = felec;
1833
1834             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1835
1836             /* Calculate temporary vectorial force */
1837             tx               = _mm_mul_ps(fscal,dx20);
1838             ty               = _mm_mul_ps(fscal,dy20);
1839             tz               = _mm_mul_ps(fscal,dz20);
1840
1841             /* Update vectorial force */
1842             fix2             = _mm_add_ps(fix2,tx);
1843             fiy2             = _mm_add_ps(fiy2,ty);
1844             fiz2             = _mm_add_ps(fiz2,tz);
1845
1846             fjx0             = _mm_add_ps(fjx0,tx);
1847             fjy0             = _mm_add_ps(fjy0,ty);
1848             fjz0             = _mm_add_ps(fjz0,tz);
1849
1850             /**************************
1851              * CALCULATE INTERACTIONS *
1852              **************************/
1853
1854             /* COULOMB ELECTROSTATICS */
1855             velec            = _mm_mul_ps(qq21,rinv21);
1856             felec            = _mm_mul_ps(velec,rinvsq21);
1857
1858             fscal            = felec;
1859
1860             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1861
1862             /* Calculate temporary vectorial force */
1863             tx               = _mm_mul_ps(fscal,dx21);
1864             ty               = _mm_mul_ps(fscal,dy21);
1865             tz               = _mm_mul_ps(fscal,dz21);
1866
1867             /* Update vectorial force */
1868             fix2             = _mm_add_ps(fix2,tx);
1869             fiy2             = _mm_add_ps(fiy2,ty);
1870             fiz2             = _mm_add_ps(fiz2,tz);
1871
1872             fjx1             = _mm_add_ps(fjx1,tx);
1873             fjy1             = _mm_add_ps(fjy1,ty);
1874             fjz1             = _mm_add_ps(fjz1,tz);
1875
1876             /**************************
1877              * CALCULATE INTERACTIONS *
1878              **************************/
1879
1880             /* COULOMB ELECTROSTATICS */
1881             velec            = _mm_mul_ps(qq22,rinv22);
1882             felec            = _mm_mul_ps(velec,rinvsq22);
1883
1884             fscal            = felec;
1885
1886             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1887
1888             /* Calculate temporary vectorial force */
1889             tx               = _mm_mul_ps(fscal,dx22);
1890             ty               = _mm_mul_ps(fscal,dy22);
1891             tz               = _mm_mul_ps(fscal,dz22);
1892
1893             /* Update vectorial force */
1894             fix2             = _mm_add_ps(fix2,tx);
1895             fiy2             = _mm_add_ps(fiy2,ty);
1896             fiz2             = _mm_add_ps(fiz2,tz);
1897
1898             fjx2             = _mm_add_ps(fjx2,tx);
1899             fjy2             = _mm_add_ps(fjy2,ty);
1900             fjz2             = _mm_add_ps(fjz2,tz);
1901
1902             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1903             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1904             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1905             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1906
1907             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1908                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1909
1910             /* Inner loop uses 271 flops */
1911         }
1912
1913         /* End of innermost loop */
1914
1915         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1916                                               f+i_coord_offset,fshift+i_shift_offset);
1917
1918         /* Increment number of inner iterations */
1919         inneriter                  += j_index_end - j_index_start;
1920
1921         /* Outer loop uses 18 flops */
1922     }
1923
1924     /* Increment number of outer iterations */
1925     outeriter        += nri;
1926
1927     /* Update outer/inner flops */
1928
1929     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*271);
1930 }