src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/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_ElecRFCut_VdwCSTab_GeomW4W4_VF_sse2_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_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              vdwioffset3;
  92     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  93     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  94     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  95     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  96     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  97     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  98     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  99     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 100     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 101     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 102     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 103     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 104     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 105     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 106     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 107     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 108     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 109     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 110     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 111     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 112     real             *charge;
 113     int              nvdwtype;
 114     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 115     int              *vdwtype;
 116     real             *vdwparam;
 117     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 118     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 119     __m128i          vfitab;
 120     __m128i          ifour       = _mm_set1_epi32(4);
 121     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 122     real             *vftab;
 123     __m128           dummy_mask,cutoff_mask;
 124     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 125     __m128           one     = _mm_set1_ps(1.0);
 126     __m128           two     = _mm_set1_ps(2.0);
 127     x                = xx[0];
 128     f                = ff[0];
 129
 130     nri              = nlist->nri;
 131     iinr             = nlist->iinr;
 132     jindex           = nlist->jindex;
 133     jjnr             = nlist->jjnr;
 134     shiftidx         = nlist->shift;
 135     gid              = nlist->gid;
 136     shiftvec         = fr->shift_vec[0];
 137     fshift           = fr->fshift[0];
 138     facel            = _mm_set1_ps(fr->epsfac);
 139     charge           = mdatoms->chargeA;
 140     krf              = _mm_set1_ps(fr->ic->k_rf);
 141     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 142     crf              = _mm_set1_ps(fr->ic->c_rf);
 143     nvdwtype         = fr->ntype;
 144     vdwparam         = fr->nbfp;
 145     vdwtype          = mdatoms->typeA;
 146
 147     vftab            = kernel_data->table_vdw->data;
 148     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 149
 150     /* Setup water-specific parameters */
 151     inr              = nlist->iinr[0];
 152     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 153     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 154     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 155     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 156
 157     jq1              = _mm_set1_ps(charge[inr+1]);
 158     jq2              = _mm_set1_ps(charge[inr+2]);
 159     jq3              = _mm_set1_ps(charge[inr+3]);
 160     vdwjidx0A        = 2*vdwtype[inr+0];
 161     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 162     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 163     qq11             = _mm_mul_ps(iq1,jq1);
 164     qq12             = _mm_mul_ps(iq1,jq2);
 165     qq13             = _mm_mul_ps(iq1,jq3);
 166     qq21             = _mm_mul_ps(iq2,jq1);
 167     qq22             = _mm_mul_ps(iq2,jq2);
 168     qq23             = _mm_mul_ps(iq2,jq3);
 169     qq31             = _mm_mul_ps(iq3,jq1);
 170     qq32             = _mm_mul_ps(iq3,jq2);
 171     qq33             = _mm_mul_ps(iq3,jq3);
 172
 173     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 174     rcutoff_scalar   = fr->rcoulomb;
 175     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 176     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 177
 178     /* Avoid stupid compiler warnings */
 179     jnrA = jnrB = jnrC = jnrD = 0;
 180     j_coord_offsetA = 0;
 181     j_coord_offsetB = 0;
 182     j_coord_offsetC = 0;
 183     j_coord_offsetD = 0;
 184
 185     outeriter        = 0;
 186     inneriter        = 0;
 187
 188     for(iidx=0;iidx<4*DIM;iidx++)
 189     {
 190         scratch[iidx] = 0.0;
 191     }
 192
 193     /* Start outer loop over neighborlists */
 194     for(iidx=0; iidx<nri; iidx++)
 195     {
 196         /* Load shift vector for this list */
 197         i_shift_offset   = DIM*shiftidx[iidx];
 198
 199         /* Load limits for loop over neighbors */
 200         j_index_start    = jindex[iidx];
 201         j_index_end      = jindex[iidx+1];
 202
 203         /* Get outer coordinate index */
 204         inr              = iinr[iidx];
 205         i_coord_offset   = DIM*inr;
 206
 207         /* Load i particle coords and add shift vector */
 208         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 209                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 210
 211         fix0             = _mm_setzero_ps();
 212         fiy0             = _mm_setzero_ps();
 213         fiz0             = _mm_setzero_ps();
 214         fix1             = _mm_setzero_ps();
 215         fiy1             = _mm_setzero_ps();
 216         fiz1             = _mm_setzero_ps();
 217         fix2             = _mm_setzero_ps();
 218         fiy2             = _mm_setzero_ps();
 219         fiz2             = _mm_setzero_ps();
 220         fix3             = _mm_setzero_ps();
 221         fiy3             = _mm_setzero_ps();
 222         fiz3             = _mm_setzero_ps();
 223
 224         /* Reset potential sums */
 225         velecsum         = _mm_setzero_ps();
 226         vvdwsum          = _mm_setzero_ps();
 227
 228         /* Start inner kernel loop */
 229         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 230         {
 231
 232             /* Get j neighbor index, and coordinate index */
 233             jnrA             = jjnr[jidx];
 234             jnrB             = jjnr[jidx+1];
 235             jnrC             = jjnr[jidx+2];
 236             jnrD             = jjnr[jidx+3];
 237             j_coord_offsetA  = DIM*jnrA;
 238             j_coord_offsetB  = DIM*jnrB;
 239             j_coord_offsetC  = DIM*jnrC;
 240             j_coord_offsetD  = DIM*jnrD;
 241
 242             /* load j atom coordinates */
 243             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 244                                               x+j_coord_offsetC,x+j_coord_offsetD,
 245                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 246                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 247
 248             /* Calculate displacement vector */
 249             dx00             = _mm_sub_ps(ix0,jx0);
 250             dy00             = _mm_sub_ps(iy0,jy0);
 251             dz00             = _mm_sub_ps(iz0,jz0);
 252             dx11             = _mm_sub_ps(ix1,jx1);
 253             dy11             = _mm_sub_ps(iy1,jy1);
 254             dz11             = _mm_sub_ps(iz1,jz1);
 255             dx12             = _mm_sub_ps(ix1,jx2);
 256             dy12             = _mm_sub_ps(iy1,jy2);
 257             dz12             = _mm_sub_ps(iz1,jz2);
 258             dx13             = _mm_sub_ps(ix1,jx3);
 259             dy13             = _mm_sub_ps(iy1,jy3);
 260             dz13             = _mm_sub_ps(iz1,jz3);
 261             dx21             = _mm_sub_ps(ix2,jx1);
 262             dy21             = _mm_sub_ps(iy2,jy1);
 263             dz21             = _mm_sub_ps(iz2,jz1);
 264             dx22             = _mm_sub_ps(ix2,jx2);
 265             dy22             = _mm_sub_ps(iy2,jy2);
 266             dz22             = _mm_sub_ps(iz2,jz2);
 267             dx23             = _mm_sub_ps(ix2,jx3);
 268             dy23             = _mm_sub_ps(iy2,jy3);
 269             dz23             = _mm_sub_ps(iz2,jz3);
 270             dx31             = _mm_sub_ps(ix3,jx1);
 271             dy31             = _mm_sub_ps(iy3,jy1);
 272             dz31             = _mm_sub_ps(iz3,jz1);
 273             dx32             = _mm_sub_ps(ix3,jx2);
 274             dy32             = _mm_sub_ps(iy3,jy2);
 275             dz32             = _mm_sub_ps(iz3,jz2);
 276             dx33             = _mm_sub_ps(ix3,jx3);
 277             dy33             = _mm_sub_ps(iy3,jy3);
 278             dz33             = _mm_sub_ps(iz3,jz3);
 279
 280             /* Calculate squared distance and things based on it */
 281             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 282             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 283             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 284             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 285             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 286             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 287             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 288             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 289             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 290             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 291
 292             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 293             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 294             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 295             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 296             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 297             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 298             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 299             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 300             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 301             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 302
 303             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 304             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 305             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 306             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 307             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 308             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 309             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 310             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 311             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 312
 313             fjx0             = _mm_setzero_ps();
 314             fjy0             = _mm_setzero_ps();
 315             fjz0             = _mm_setzero_ps();
 316             fjx1             = _mm_setzero_ps();
 317             fjy1             = _mm_setzero_ps();
 318             fjz1             = _mm_setzero_ps();
 319             fjx2             = _mm_setzero_ps();
 320             fjy2             = _mm_setzero_ps();
 321             fjz2             = _mm_setzero_ps();
 322             fjx3             = _mm_setzero_ps();
 323             fjy3             = _mm_setzero_ps();
 324             fjz3             = _mm_setzero_ps();
 325
 326             /**************************
 327              * CALCULATE INTERACTIONS *
 328              **************************/
 329
 330             if (gmx_mm_any_lt(rsq00,rcutoff2))
 331             {
 332
 333             r00              = _mm_mul_ps(rsq00,rinv00);
 334
 335             /* Calculate table index by multiplying r with table scale and truncate to integer */
 336             rt               = _mm_mul_ps(r00,vftabscale);
 337             vfitab           = _mm_cvttps_epi32(rt);
 338             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 339             vfitab           = _mm_slli_epi32(vfitab,3);
 340
 341             /* CUBIC SPLINE TABLE DISPERSION */
 342             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 343             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 344             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 345             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 346             _MM_TRANSPOSE4_PS(Y,F,G,H);
 347             Heps             = _mm_mul_ps(vfeps,H);
 348             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 349             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 350             vvdw6            = _mm_mul_ps(c6_00,VV);
 351             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 352             fvdw6            = _mm_mul_ps(c6_00,FF);
 353
 354             /* CUBIC SPLINE TABLE REPULSION */
 355             vfitab           = _mm_add_epi32(vfitab,ifour);
 356             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 357             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 358             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 359             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 360             _MM_TRANSPOSE4_PS(Y,F,G,H);
 361             Heps             = _mm_mul_ps(vfeps,H);
 362             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 363             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 364             vvdw12           = _mm_mul_ps(c12_00,VV);
 365             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 366             fvdw12           = _mm_mul_ps(c12_00,FF);
 367             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 368             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 369
 370             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 371
 372             /* Update potential sum for this i atom from the interaction with this j atom. */
 373             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 374             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 375
 376             fscal            = fvdw;
 377
 378             fscal            = _mm_and_ps(fscal,cutoff_mask);
 379
 380             /* Calculate temporary vectorial force */
 381             tx               = _mm_mul_ps(fscal,dx00);
 382             ty               = _mm_mul_ps(fscal,dy00);
 383             tz               = _mm_mul_ps(fscal,dz00);
 384
 385             /* Update vectorial force */
 386             fix0             = _mm_add_ps(fix0,tx);
 387             fiy0             = _mm_add_ps(fiy0,ty);
 388             fiz0             = _mm_add_ps(fiz0,tz);
 389
 390             fjx0             = _mm_add_ps(fjx0,tx);
 391             fjy0             = _mm_add_ps(fjy0,ty);
 392             fjz0             = _mm_add_ps(fjz0,tz);
 393
 394             }
 395
 396             /**************************
 397              * CALCULATE INTERACTIONS *
 398              **************************/
 399
 400             if (gmx_mm_any_lt(rsq11,rcutoff2))
 401             {
 402
 403             /* REACTION-FIELD ELECTROSTATICS */
 404             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 405             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 406
 407             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 408
 409             /* Update potential sum for this i atom from the interaction with this j atom. */
 410             velec            = _mm_and_ps(velec,cutoff_mask);
 411             velecsum         = _mm_add_ps(velecsum,velec);
 412
 413             fscal            = felec;
 414
 415             fscal            = _mm_and_ps(fscal,cutoff_mask);
 416
 417             /* Calculate temporary vectorial force */
 418             tx               = _mm_mul_ps(fscal,dx11);
 419             ty               = _mm_mul_ps(fscal,dy11);
 420             tz               = _mm_mul_ps(fscal,dz11);
 421
 422             /* Update vectorial force */
 423             fix1             = _mm_add_ps(fix1,tx);
 424             fiy1             = _mm_add_ps(fiy1,ty);
 425             fiz1             = _mm_add_ps(fiz1,tz);
 426
 427             fjx1             = _mm_add_ps(fjx1,tx);
 428             fjy1             = _mm_add_ps(fjy1,ty);
 429             fjz1             = _mm_add_ps(fjz1,tz);
 430
 431             }
 432
 433             /**************************
 434              * CALCULATE INTERACTIONS *
 435              **************************/
 436
 437             if (gmx_mm_any_lt(rsq12,rcutoff2))
 438             {
 439
 440             /* REACTION-FIELD ELECTROSTATICS */
 441             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 442             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 443
 444             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 445
 446             /* Update potential sum for this i atom from the interaction with this j atom. */
 447             velec            = _mm_and_ps(velec,cutoff_mask);
 448             velecsum         = _mm_add_ps(velecsum,velec);
 449
 450             fscal            = felec;
 451
 452             fscal            = _mm_and_ps(fscal,cutoff_mask);
 453
 454             /* Calculate temporary vectorial force */
 455             tx               = _mm_mul_ps(fscal,dx12);
 456             ty               = _mm_mul_ps(fscal,dy12);
 457             tz               = _mm_mul_ps(fscal,dz12);
 458
 459             /* Update vectorial force */
 460             fix1             = _mm_add_ps(fix1,tx);
 461             fiy1             = _mm_add_ps(fiy1,ty);
 462             fiz1             = _mm_add_ps(fiz1,tz);
 463
 464             fjx2             = _mm_add_ps(fjx2,tx);
 465             fjy2             = _mm_add_ps(fjy2,ty);
 466             fjz2             = _mm_add_ps(fjz2,tz);
 467
 468             }
 469
 470             /**************************
 471              * CALCULATE INTERACTIONS *
 472              **************************/
 473
 474             if (gmx_mm_any_lt(rsq13,rcutoff2))
 475             {
 476
 477             /* REACTION-FIELD ELECTROSTATICS */
 478             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
 479             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
 480
 481             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
 482
 483             /* Update potential sum for this i atom from the interaction with this j atom. */
 484             velec            = _mm_and_ps(velec,cutoff_mask);
 485             velecsum         = _mm_add_ps(velecsum,velec);
 486
 487             fscal            = felec;
 488
 489             fscal            = _mm_and_ps(fscal,cutoff_mask);
 490
 491             /* Calculate temporary vectorial force */
 492             tx               = _mm_mul_ps(fscal,dx13);
 493             ty               = _mm_mul_ps(fscal,dy13);
 494             tz               = _mm_mul_ps(fscal,dz13);
 495
 496             /* Update vectorial force */
 497             fix1             = _mm_add_ps(fix1,tx);
 498             fiy1             = _mm_add_ps(fiy1,ty);
 499             fiz1             = _mm_add_ps(fiz1,tz);
 500
 501             fjx3             = _mm_add_ps(fjx3,tx);
 502             fjy3             = _mm_add_ps(fjy3,ty);
 503             fjz3             = _mm_add_ps(fjz3,tz);
 504
 505             }
 506
 507             /**************************
 508              * CALCULATE INTERACTIONS *
 509              **************************/
 510
 511             if (gmx_mm_any_lt(rsq21,rcutoff2))
 512             {
 513
 514             /* REACTION-FIELD ELECTROSTATICS */
 515             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 516             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 517
 518             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 519
 520             /* Update potential sum for this i atom from the interaction with this j atom. */
 521             velec            = _mm_and_ps(velec,cutoff_mask);
 522             velecsum         = _mm_add_ps(velecsum,velec);
 523
 524             fscal            = felec;
 525
 526             fscal            = _mm_and_ps(fscal,cutoff_mask);
 527
 528             /* Calculate temporary vectorial force */
 529             tx               = _mm_mul_ps(fscal,dx21);
 530             ty               = _mm_mul_ps(fscal,dy21);
 531             tz               = _mm_mul_ps(fscal,dz21);
 532
 533             /* Update vectorial force */
 534             fix2             = _mm_add_ps(fix2,tx);
 535             fiy2             = _mm_add_ps(fiy2,ty);
 536             fiz2             = _mm_add_ps(fiz2,tz);
 537
 538             fjx1             = _mm_add_ps(fjx1,tx);
 539             fjy1             = _mm_add_ps(fjy1,ty);
 540             fjz1             = _mm_add_ps(fjz1,tz);
 541
 542             }
 543
 544             /**************************
 545              * CALCULATE INTERACTIONS *
 546              **************************/
 547
 548             if (gmx_mm_any_lt(rsq22,rcutoff2))
 549             {
 550
 551             /* REACTION-FIELD ELECTROSTATICS */
 552             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 553             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 554
 555             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 556
 557             /* Update potential sum for this i atom from the interaction with this j atom. */
 558             velec            = _mm_and_ps(velec,cutoff_mask);
 559             velecsum         = _mm_add_ps(velecsum,velec);
 560
 561             fscal            = felec;
 562
 563             fscal            = _mm_and_ps(fscal,cutoff_mask);
 564
 565             /* Calculate temporary vectorial force */
 566             tx               = _mm_mul_ps(fscal,dx22);
 567             ty               = _mm_mul_ps(fscal,dy22);
 568             tz               = _mm_mul_ps(fscal,dz22);
 569
 570             /* Update vectorial force */
 571             fix2             = _mm_add_ps(fix2,tx);
 572             fiy2             = _mm_add_ps(fiy2,ty);
 573             fiz2             = _mm_add_ps(fiz2,tz);
 574
 575             fjx2             = _mm_add_ps(fjx2,tx);
 576             fjy2             = _mm_add_ps(fjy2,ty);
 577             fjz2             = _mm_add_ps(fjz2,tz);
 578
 579             }
 580
 581             /**************************
 582              * CALCULATE INTERACTIONS *
 583              **************************/
 584
 585             if (gmx_mm_any_lt(rsq23,rcutoff2))
 586             {
 587
 588             /* REACTION-FIELD ELECTROSTATICS */
 589             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
 590             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
 591
 592             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
 593
 594             /* Update potential sum for this i atom from the interaction with this j atom. */
 595             velec            = _mm_and_ps(velec,cutoff_mask);
 596             velecsum         = _mm_add_ps(velecsum,velec);
 597
 598             fscal            = felec;
 599
 600             fscal            = _mm_and_ps(fscal,cutoff_mask);
 601
 602             /* Calculate temporary vectorial force */
 603             tx               = _mm_mul_ps(fscal,dx23);
 604             ty               = _mm_mul_ps(fscal,dy23);
 605             tz               = _mm_mul_ps(fscal,dz23);
 606
 607             /* Update vectorial force */
 608             fix2             = _mm_add_ps(fix2,tx);
 609             fiy2             = _mm_add_ps(fiy2,ty);
 610             fiz2             = _mm_add_ps(fiz2,tz);
 611
 612             fjx3             = _mm_add_ps(fjx3,tx);
 613             fjy3             = _mm_add_ps(fjy3,ty);
 614             fjz3             = _mm_add_ps(fjz3,tz);
 615
 616             }
 617
 618             /**************************
 619              * CALCULATE INTERACTIONS *
 620              **************************/
 621
 622             if (gmx_mm_any_lt(rsq31,rcutoff2))
 623             {
 624
 625             /* REACTION-FIELD ELECTROSTATICS */
 626             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
 627             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
 628
 629             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
 630
 631             /* Update potential sum for this i atom from the interaction with this j atom. */
 632             velec            = _mm_and_ps(velec,cutoff_mask);
 633             velecsum         = _mm_add_ps(velecsum,velec);
 634
 635             fscal            = felec;
 636
 637             fscal            = _mm_and_ps(fscal,cutoff_mask);
 638
 639             /* Calculate temporary vectorial force */
 640             tx               = _mm_mul_ps(fscal,dx31);
 641             ty               = _mm_mul_ps(fscal,dy31);
 642             tz               = _mm_mul_ps(fscal,dz31);
 643
 644             /* Update vectorial force */
 645             fix3             = _mm_add_ps(fix3,tx);
 646             fiy3             = _mm_add_ps(fiy3,ty);
 647             fiz3             = _mm_add_ps(fiz3,tz);
 648
 649             fjx1             = _mm_add_ps(fjx1,tx);
 650             fjy1             = _mm_add_ps(fjy1,ty);
 651             fjz1             = _mm_add_ps(fjz1,tz);
 652
 653             }
 654
 655             /**************************
 656              * CALCULATE INTERACTIONS *
 657              **************************/
 658
 659             if (gmx_mm_any_lt(rsq32,rcutoff2))
 660             {
 661
 662             /* REACTION-FIELD ELECTROSTATICS */
 663             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
 664             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
 665
 666             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
 667
 668             /* Update potential sum for this i atom from the interaction with this j atom. */
 669             velec            = _mm_and_ps(velec,cutoff_mask);
 670             velecsum         = _mm_add_ps(velecsum,velec);
 671
 672             fscal            = felec;
 673
 674             fscal            = _mm_and_ps(fscal,cutoff_mask);
 675
 676             /* Calculate temporary vectorial force */
 677             tx               = _mm_mul_ps(fscal,dx32);
 678             ty               = _mm_mul_ps(fscal,dy32);
 679             tz               = _mm_mul_ps(fscal,dz32);
 680
 681             /* Update vectorial force */
 682             fix3             = _mm_add_ps(fix3,tx);
 683             fiy3             = _mm_add_ps(fiy3,ty);
 684             fiz3             = _mm_add_ps(fiz3,tz);
 685
 686             fjx2             = _mm_add_ps(fjx2,tx);
 687             fjy2             = _mm_add_ps(fjy2,ty);
 688             fjz2             = _mm_add_ps(fjz2,tz);
 689
 690             }
 691
 692             /**************************
 693              * CALCULATE INTERACTIONS *
 694              **************************/
 695
 696             if (gmx_mm_any_lt(rsq33,rcutoff2))
 697             {
 698
 699             /* REACTION-FIELD ELECTROSTATICS */
 700             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
 701             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
 702
 703             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
 704
 705             /* Update potential sum for this i atom from the interaction with this j atom. */
 706             velec            = _mm_and_ps(velec,cutoff_mask);
 707             velecsum         = _mm_add_ps(velecsum,velec);
 708
 709             fscal            = felec;
 710
 711             fscal            = _mm_and_ps(fscal,cutoff_mask);
 712
 713             /* Calculate temporary vectorial force */
 714             tx               = _mm_mul_ps(fscal,dx33);
 715             ty               = _mm_mul_ps(fscal,dy33);
 716             tz               = _mm_mul_ps(fscal,dz33);
 717
 718             /* Update vectorial force */
 719             fix3             = _mm_add_ps(fix3,tx);
 720             fiy3             = _mm_add_ps(fiy3,ty);
 721             fiz3             = _mm_add_ps(fiz3,tz);
 722
 723             fjx3             = _mm_add_ps(fjx3,tx);
 724             fjy3             = _mm_add_ps(fjy3,ty);
 725             fjz3             = _mm_add_ps(fjz3,tz);
 726
 727             }
 728
 729             fjptrA             = f+j_coord_offsetA;
 730             fjptrB             = f+j_coord_offsetB;
 731             fjptrC             = f+j_coord_offsetC;
 732             fjptrD             = f+j_coord_offsetD;
 733
 734             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 735                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 736                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 737
 738             /* Inner loop uses 387 flops */
 739         }
 740
 741         if(jidx<j_index_end)
 742         {
 743
 744             /* Get j neighbor index, and coordinate index */
 745             jnrlistA         = jjnr[jidx];
 746             jnrlistB         = jjnr[jidx+1];
 747             jnrlistC         = jjnr[jidx+2];
 748             jnrlistD         = jjnr[jidx+3];
 749             /* Sign of each element will be negative for non-real atoms.
 750              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 751              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 752              */
 753             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 754             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 755             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 756             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 757             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 758             j_coord_offsetA  = DIM*jnrA;
 759             j_coord_offsetB  = DIM*jnrB;
 760             j_coord_offsetC  = DIM*jnrC;
 761             j_coord_offsetD  = DIM*jnrD;
 762
 763             /* load j atom coordinates */
 764             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 765                                               x+j_coord_offsetC,x+j_coord_offsetD,
 766                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 767                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 768
 769             /* Calculate displacement vector */
 770             dx00             = _mm_sub_ps(ix0,jx0);
 771             dy00             = _mm_sub_ps(iy0,jy0);
 772             dz00             = _mm_sub_ps(iz0,jz0);
 773             dx11             = _mm_sub_ps(ix1,jx1);
 774             dy11             = _mm_sub_ps(iy1,jy1);
 775             dz11             = _mm_sub_ps(iz1,jz1);
 776             dx12             = _mm_sub_ps(ix1,jx2);
 777             dy12             = _mm_sub_ps(iy1,jy2);
 778             dz12             = _mm_sub_ps(iz1,jz2);
 779             dx13             = _mm_sub_ps(ix1,jx3);
 780             dy13             = _mm_sub_ps(iy1,jy3);
 781             dz13             = _mm_sub_ps(iz1,jz3);
 782             dx21             = _mm_sub_ps(ix2,jx1);
 783             dy21             = _mm_sub_ps(iy2,jy1);
 784             dz21             = _mm_sub_ps(iz2,jz1);
 785             dx22             = _mm_sub_ps(ix2,jx2);
 786             dy22             = _mm_sub_ps(iy2,jy2);
 787             dz22             = _mm_sub_ps(iz2,jz2);
 788             dx23             = _mm_sub_ps(ix2,jx3);
 789             dy23             = _mm_sub_ps(iy2,jy3);
 790             dz23             = _mm_sub_ps(iz2,jz3);
 791             dx31             = _mm_sub_ps(ix3,jx1);
 792             dy31             = _mm_sub_ps(iy3,jy1);
 793             dz31             = _mm_sub_ps(iz3,jz1);
 794             dx32             = _mm_sub_ps(ix3,jx2);
 795             dy32             = _mm_sub_ps(iy3,jy2);
 796             dz32             = _mm_sub_ps(iz3,jz2);
 797             dx33             = _mm_sub_ps(ix3,jx3);
 798             dy33             = _mm_sub_ps(iy3,jy3);
 799             dz33             = _mm_sub_ps(iz3,jz3);
 800
 801             /* Calculate squared distance and things based on it */
 802             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 803             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 804             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 805             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 806             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 807             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 808             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 809             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 810             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 811             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 812
 813             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 814             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 815             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 816             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 817             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 818             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 819             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 820             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 821             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 822             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 823
 824             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 825             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 826             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 827             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 828             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 829             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 830             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 831             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 832             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 833
 834             fjx0             = _mm_setzero_ps();
 835             fjy0             = _mm_setzero_ps();
 836             fjz0             = _mm_setzero_ps();
 837             fjx1             = _mm_setzero_ps();
 838             fjy1             = _mm_setzero_ps();
 839             fjz1             = _mm_setzero_ps();
 840             fjx2             = _mm_setzero_ps();
 841             fjy2             = _mm_setzero_ps();
 842             fjz2             = _mm_setzero_ps();
 843             fjx3             = _mm_setzero_ps();
 844             fjy3             = _mm_setzero_ps();
 845             fjz3             = _mm_setzero_ps();
 846
 847             /**************************
 848              * CALCULATE INTERACTIONS *
 849              **************************/
 850
 851             if (gmx_mm_any_lt(rsq00,rcutoff2))
 852             {
 853
 854             r00              = _mm_mul_ps(rsq00,rinv00);
 855             r00              = _mm_andnot_ps(dummy_mask,r00);
 856
 857             /* Calculate table index by multiplying r with table scale and truncate to integer */
 858             rt               = _mm_mul_ps(r00,vftabscale);
 859             vfitab           = _mm_cvttps_epi32(rt);
 860             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 861             vfitab           = _mm_slli_epi32(vfitab,3);
 862
 863             /* CUBIC SPLINE TABLE DISPERSION */
 864             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 865             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 866             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 867             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 868             _MM_TRANSPOSE4_PS(Y,F,G,H);
 869             Heps             = _mm_mul_ps(vfeps,H);
 870             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 871             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 872             vvdw6            = _mm_mul_ps(c6_00,VV);
 873             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 874             fvdw6            = _mm_mul_ps(c6_00,FF);
 875
 876             /* CUBIC SPLINE TABLE REPULSION */
 877             vfitab           = _mm_add_epi32(vfitab,ifour);
 878             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 879             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 880             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 881             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 882             _MM_TRANSPOSE4_PS(Y,F,G,H);
 883             Heps             = _mm_mul_ps(vfeps,H);
 884             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 885             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 886             vvdw12           = _mm_mul_ps(c12_00,VV);
 887             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 888             fvdw12           = _mm_mul_ps(c12_00,FF);
 889             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 890             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 891
 892             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 893
 894             /* Update potential sum for this i atom from the interaction with this j atom. */
 895             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 896             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 897             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 898
 899             fscal            = fvdw;
 900
 901             fscal            = _mm_and_ps(fscal,cutoff_mask);
 902
 903             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 904
 905             /* Calculate temporary vectorial force */
 906             tx               = _mm_mul_ps(fscal,dx00);
 907             ty               = _mm_mul_ps(fscal,dy00);
 908             tz               = _mm_mul_ps(fscal,dz00);
 909
 910             /* Update vectorial force */
 911             fix0             = _mm_add_ps(fix0,tx);
 912             fiy0             = _mm_add_ps(fiy0,ty);
 913             fiz0             = _mm_add_ps(fiz0,tz);
 914
 915             fjx0             = _mm_add_ps(fjx0,tx);
 916             fjy0             = _mm_add_ps(fjy0,ty);
 917             fjz0             = _mm_add_ps(fjz0,tz);
 918
 919             }
 920
 921             /**************************
 922              * CALCULATE INTERACTIONS *
 923              **************************/
 924
 925             if (gmx_mm_any_lt(rsq11,rcutoff2))
 926             {
 927
 928             /* REACTION-FIELD ELECTROSTATICS */
 929             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 930             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 931
 932             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 933
 934             /* Update potential sum for this i atom from the interaction with this j atom. */
 935             velec            = _mm_and_ps(velec,cutoff_mask);
 936             velec            = _mm_andnot_ps(dummy_mask,velec);
 937             velecsum         = _mm_add_ps(velecsum,velec);
 938
 939             fscal            = felec;
 940
 941             fscal            = _mm_and_ps(fscal,cutoff_mask);
 942
 943             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 944
 945             /* Calculate temporary vectorial force */
 946             tx               = _mm_mul_ps(fscal,dx11);
 947             ty               = _mm_mul_ps(fscal,dy11);
 948             tz               = _mm_mul_ps(fscal,dz11);
 949
 950             /* Update vectorial force */
 951             fix1             = _mm_add_ps(fix1,tx);
 952             fiy1             = _mm_add_ps(fiy1,ty);
 953             fiz1             = _mm_add_ps(fiz1,tz);
 954
 955             fjx1             = _mm_add_ps(fjx1,tx);
 956             fjy1             = _mm_add_ps(fjy1,ty);
 957             fjz1             = _mm_add_ps(fjz1,tz);
 958
 959             }
 960
 961             /**************************
 962              * CALCULATE INTERACTIONS *
 963              **************************/
 964
 965             if (gmx_mm_any_lt(rsq12,rcutoff2))
 966             {
 967
 968             /* REACTION-FIELD ELECTROSTATICS */
 969             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 970             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 971
 972             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 973
 974             /* Update potential sum for this i atom from the interaction with this j atom. */
 975             velec            = _mm_and_ps(velec,cutoff_mask);
 976             velec            = _mm_andnot_ps(dummy_mask,velec);
 977             velecsum         = _mm_add_ps(velecsum,velec);
 978
 979             fscal            = felec;
 980
 981             fscal            = _mm_and_ps(fscal,cutoff_mask);
 982
 983             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 984
 985             /* Calculate temporary vectorial force */
 986             tx               = _mm_mul_ps(fscal,dx12);
 987             ty               = _mm_mul_ps(fscal,dy12);
 988             tz               = _mm_mul_ps(fscal,dz12);
 989
 990             /* Update vectorial force */
 991             fix1             = _mm_add_ps(fix1,tx);
 992             fiy1             = _mm_add_ps(fiy1,ty);
 993             fiz1             = _mm_add_ps(fiz1,tz);
 994
 995             fjx2             = _mm_add_ps(fjx2,tx);
 996             fjy2             = _mm_add_ps(fjy2,ty);
 997             fjz2             = _mm_add_ps(fjz2,tz);
 998
 999             }
1000
1001             /**************************
1002              * CALCULATE INTERACTIONS *
1003              **************************/
1004
1005             if (gmx_mm_any_lt(rsq13,rcutoff2))
1006             {
1007
1008             /* REACTION-FIELD ELECTROSTATICS */
1009             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
1010             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1011
1012             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
1013
1014             /* Update potential sum for this i atom from the interaction with this j atom. */
1015             velec            = _mm_and_ps(velec,cutoff_mask);
1016             velec            = _mm_andnot_ps(dummy_mask,velec);
1017             velecsum         = _mm_add_ps(velecsum,velec);
1018
1019             fscal            = felec;
1020
1021             fscal            = _mm_and_ps(fscal,cutoff_mask);
1022
1023             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1024
1025             /* Calculate temporary vectorial force */
1026             tx               = _mm_mul_ps(fscal,dx13);
1027             ty               = _mm_mul_ps(fscal,dy13);
1028             tz               = _mm_mul_ps(fscal,dz13);
1029
1030             /* Update vectorial force */
1031             fix1             = _mm_add_ps(fix1,tx);
1032             fiy1             = _mm_add_ps(fiy1,ty);
1033             fiz1             = _mm_add_ps(fiz1,tz);
1034
1035             fjx3             = _mm_add_ps(fjx3,tx);
1036             fjy3             = _mm_add_ps(fjy3,ty);
1037             fjz3             = _mm_add_ps(fjz3,tz);
1038
1039             }
1040
1041             /**************************
1042              * CALCULATE INTERACTIONS *
1043              **************************/
1044
1045             if (gmx_mm_any_lt(rsq21,rcutoff2))
1046             {
1047
1048             /* REACTION-FIELD ELECTROSTATICS */
1049             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1050             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1051
1052             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1053
1054             /* Update potential sum for this i atom from the interaction with this j atom. */
1055             velec            = _mm_and_ps(velec,cutoff_mask);
1056             velec            = _mm_andnot_ps(dummy_mask,velec);
1057             velecsum         = _mm_add_ps(velecsum,velec);
1058
1059             fscal            = felec;
1060
1061             fscal            = _mm_and_ps(fscal,cutoff_mask);
1062
1063             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1064
1065             /* Calculate temporary vectorial force */
1066             tx               = _mm_mul_ps(fscal,dx21);
1067             ty               = _mm_mul_ps(fscal,dy21);
1068             tz               = _mm_mul_ps(fscal,dz21);
1069
1070             /* Update vectorial force */
1071             fix2             = _mm_add_ps(fix2,tx);
1072             fiy2             = _mm_add_ps(fiy2,ty);
1073             fiz2             = _mm_add_ps(fiz2,tz);
1074
1075             fjx1             = _mm_add_ps(fjx1,tx);
1076             fjy1             = _mm_add_ps(fjy1,ty);
1077             fjz1             = _mm_add_ps(fjz1,tz);
1078
1079             }
1080
1081             /**************************
1082              * CALCULATE INTERACTIONS *
1083              **************************/
1084
1085             if (gmx_mm_any_lt(rsq22,rcutoff2))
1086             {
1087
1088             /* REACTION-FIELD ELECTROSTATICS */
1089             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1090             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1091
1092             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1093
1094             /* Update potential sum for this i atom from the interaction with this j atom. */
1095             velec            = _mm_and_ps(velec,cutoff_mask);
1096             velec            = _mm_andnot_ps(dummy_mask,velec);
1097             velecsum         = _mm_add_ps(velecsum,velec);
1098
1099             fscal            = felec;
1100
1101             fscal            = _mm_and_ps(fscal,cutoff_mask);
1102
1103             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1104
1105             /* Calculate temporary vectorial force */
1106             tx               = _mm_mul_ps(fscal,dx22);
1107             ty               = _mm_mul_ps(fscal,dy22);
1108             tz               = _mm_mul_ps(fscal,dz22);
1109
1110             /* Update vectorial force */
1111             fix2             = _mm_add_ps(fix2,tx);
1112             fiy2             = _mm_add_ps(fiy2,ty);
1113             fiz2             = _mm_add_ps(fiz2,tz);
1114
1115             fjx2             = _mm_add_ps(fjx2,tx);
1116             fjy2             = _mm_add_ps(fjy2,ty);
1117             fjz2             = _mm_add_ps(fjz2,tz);
1118
1119             }
1120
1121             /**************************
1122              * CALCULATE INTERACTIONS *
1123              **************************/
1124
1125             if (gmx_mm_any_lt(rsq23,rcutoff2))
1126             {
1127
1128             /* REACTION-FIELD ELECTROSTATICS */
1129             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
1130             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1131
1132             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
1133
1134             /* Update potential sum for this i atom from the interaction with this j atom. */
1135             velec            = _mm_and_ps(velec,cutoff_mask);
1136             velec            = _mm_andnot_ps(dummy_mask,velec);
1137             velecsum         = _mm_add_ps(velecsum,velec);
1138
1139             fscal            = felec;
1140
1141             fscal            = _mm_and_ps(fscal,cutoff_mask);
1142
1143             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1144
1145             /* Calculate temporary vectorial force */
1146             tx               = _mm_mul_ps(fscal,dx23);
1147             ty               = _mm_mul_ps(fscal,dy23);
1148             tz               = _mm_mul_ps(fscal,dz23);
1149
1150             /* Update vectorial force */
1151             fix2             = _mm_add_ps(fix2,tx);
1152             fiy2             = _mm_add_ps(fiy2,ty);
1153             fiz2             = _mm_add_ps(fiz2,tz);
1154
1155             fjx3             = _mm_add_ps(fjx3,tx);
1156             fjy3             = _mm_add_ps(fjy3,ty);
1157             fjz3             = _mm_add_ps(fjz3,tz);
1158
1159             }
1160
1161             /**************************
1162              * CALCULATE INTERACTIONS *
1163              **************************/
1164
1165             if (gmx_mm_any_lt(rsq31,rcutoff2))
1166             {
1167
1168             /* REACTION-FIELD ELECTROSTATICS */
1169             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
1170             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1171
1172             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
1173
1174             /* Update potential sum for this i atom from the interaction with this j atom. */
1175             velec            = _mm_and_ps(velec,cutoff_mask);
1176             velec            = _mm_andnot_ps(dummy_mask,velec);
1177             velecsum         = _mm_add_ps(velecsum,velec);
1178
1179             fscal            = felec;
1180
1181             fscal            = _mm_and_ps(fscal,cutoff_mask);
1182
1183             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1184
1185             /* Calculate temporary vectorial force */
1186             tx               = _mm_mul_ps(fscal,dx31);
1187             ty               = _mm_mul_ps(fscal,dy31);
1188             tz               = _mm_mul_ps(fscal,dz31);
1189
1190             /* Update vectorial force */
1191             fix3             = _mm_add_ps(fix3,tx);
1192             fiy3             = _mm_add_ps(fiy3,ty);
1193             fiz3             = _mm_add_ps(fiz3,tz);
1194
1195             fjx1             = _mm_add_ps(fjx1,tx);
1196             fjy1             = _mm_add_ps(fjy1,ty);
1197             fjz1             = _mm_add_ps(fjz1,tz);
1198
1199             }
1200
1201             /**************************
1202              * CALCULATE INTERACTIONS *
1203              **************************/
1204
1205             if (gmx_mm_any_lt(rsq32,rcutoff2))
1206             {
1207
1208             /* REACTION-FIELD ELECTROSTATICS */
1209             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1210             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1211
1212             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
1213
1214             /* Update potential sum for this i atom from the interaction with this j atom. */
1215             velec            = _mm_and_ps(velec,cutoff_mask);
1216             velec            = _mm_andnot_ps(dummy_mask,velec);
1217             velecsum         = _mm_add_ps(velecsum,velec);
1218
1219             fscal            = felec;
1220
1221             fscal            = _mm_and_ps(fscal,cutoff_mask);
1222
1223             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1224
1225             /* Calculate temporary vectorial force */
1226             tx               = _mm_mul_ps(fscal,dx32);
1227             ty               = _mm_mul_ps(fscal,dy32);
1228             tz               = _mm_mul_ps(fscal,dz32);
1229
1230             /* Update vectorial force */
1231             fix3             = _mm_add_ps(fix3,tx);
1232             fiy3             = _mm_add_ps(fiy3,ty);
1233             fiz3             = _mm_add_ps(fiz3,tz);
1234
1235             fjx2             = _mm_add_ps(fjx2,tx);
1236             fjy2             = _mm_add_ps(fjy2,ty);
1237             fjz2             = _mm_add_ps(fjz2,tz);
1238
1239             }
1240
1241             /**************************
1242              * CALCULATE INTERACTIONS *
1243              **************************/
1244
1245             if (gmx_mm_any_lt(rsq33,rcutoff2))
1246             {
1247
1248             /* REACTION-FIELD ELECTROSTATICS */
1249             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1250             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1251
1252             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
1253
1254             /* Update potential sum for this i atom from the interaction with this j atom. */
1255             velec            = _mm_and_ps(velec,cutoff_mask);
1256             velec            = _mm_andnot_ps(dummy_mask,velec);
1257             velecsum         = _mm_add_ps(velecsum,velec);
1258
1259             fscal            = felec;
1260
1261             fscal            = _mm_and_ps(fscal,cutoff_mask);
1262
1263             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1264
1265             /* Calculate temporary vectorial force */
1266             tx               = _mm_mul_ps(fscal,dx33);
1267             ty               = _mm_mul_ps(fscal,dy33);
1268             tz               = _mm_mul_ps(fscal,dz33);
1269
1270             /* Update vectorial force */
1271             fix3             = _mm_add_ps(fix3,tx);
1272             fiy3             = _mm_add_ps(fiy3,ty);
1273             fiz3             = _mm_add_ps(fiz3,tz);
1274
1275             fjx3             = _mm_add_ps(fjx3,tx);
1276             fjy3             = _mm_add_ps(fjy3,ty);
1277             fjz3             = _mm_add_ps(fjz3,tz);
1278
1279             }
1280
1281             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1282             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1283             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1284             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1285
1286             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1287                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1288                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1289
1290             /* Inner loop uses 388 flops */
1291         }
1292
1293         /* End of innermost loop */
1294
1295         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1296                                               f+i_coord_offset,fshift+i_shift_offset);
1297
1298         ggid                        = gid[iidx];
1299         /* Update potential energies */
1300         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1301         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1302
1303         /* Increment number of inner iterations */
1304         inneriter                  += j_index_end - j_index_start;
1305
1306         /* Outer loop uses 26 flops */
1307     }
1308
1309     /* Increment number of outer iterations */
1310     outeriter        += nri;
1311
1312     /* Update outer/inner flops */
1313
1314     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*388);
1315 }
1316 /*
1317  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_sse2_single
1318  * Electrostatics interaction: ReactionField
1319  * VdW interaction:            CubicSplineTable
1320  * Geometry:                   Water4-Water4
1321  * Calculate force/pot:        Force
1322  */
1323 void
1324 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_sse2_single
1325                     (t_nblist                    * gmx_restrict       nlist,
1326                      rvec                        * gmx_restrict          xx,
1327                      rvec                        * gmx_restrict          ff,
1328                      t_forcerec                  * gmx_restrict          fr,
1329                      t_mdatoms                   * gmx_restrict     mdatoms,
1330                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1331                      t_nrnb                      * gmx_restrict        nrnb)
1332 {
1333     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1334      * just 0 for non-waters.
1335      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1336      * jnr indices corresponding to data put in the four positions in the SIMD register.
1337      */
1338     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1339     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1340     int              jnrA,jnrB,jnrC,jnrD;
1341     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1342     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1343     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1344     real             rcutoff_scalar;
1345     real             *shiftvec,*fshift,*x,*f;
1346     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1347     real             scratch[4*DIM];
1348     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1349     int              vdwioffset0;
1350     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1351     int              vdwioffset1;
1352     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1353     int              vdwioffset2;
1354     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1355     int              vdwioffset3;
1356     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1357     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1358     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1359     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1360     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1361     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1362     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1363     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1364     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1365     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1366     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1367     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1368     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1369     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1370     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1371     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1372     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1373     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1374     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1375     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1376     real             *charge;
1377     int              nvdwtype;
1378     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1379     int              *vdwtype;
1380     real             *vdwparam;
1381     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1382     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1383     __m128i          vfitab;
1384     __m128i          ifour       = _mm_set1_epi32(4);
1385     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1386     real             *vftab;
1387     __m128           dummy_mask,cutoff_mask;
1388     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1389     __m128           one     = _mm_set1_ps(1.0);
1390     __m128           two     = _mm_set1_ps(2.0);
1391     x                = xx[0];
1392     f                = ff[0];
1393
1394     nri              = nlist->nri;
1395     iinr             = nlist->iinr;
1396     jindex           = nlist->jindex;
1397     jjnr             = nlist->jjnr;
1398     shiftidx         = nlist->shift;
1399     gid              = nlist->gid;
1400     shiftvec         = fr->shift_vec[0];
1401     fshift           = fr->fshift[0];
1402     facel            = _mm_set1_ps(fr->epsfac);
1403     charge           = mdatoms->chargeA;
1404     krf              = _mm_set1_ps(fr->ic->k_rf);
1405     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1406     crf              = _mm_set1_ps(fr->ic->c_rf);
1407     nvdwtype         = fr->ntype;
1408     vdwparam         = fr->nbfp;
1409     vdwtype          = mdatoms->typeA;
1410
1411     vftab            = kernel_data->table_vdw->data;
1412     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1413
1414     /* Setup water-specific parameters */
1415     inr              = nlist->iinr[0];
1416     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1417     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1418     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1419     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1420
1421     jq1              = _mm_set1_ps(charge[inr+1]);
1422     jq2              = _mm_set1_ps(charge[inr+2]);
1423     jq3              = _mm_set1_ps(charge[inr+3]);
1424     vdwjidx0A        = 2*vdwtype[inr+0];
1425     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1426     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1427     qq11             = _mm_mul_ps(iq1,jq1);
1428     qq12             = _mm_mul_ps(iq1,jq2);
1429     qq13             = _mm_mul_ps(iq1,jq3);
1430     qq21             = _mm_mul_ps(iq2,jq1);
1431     qq22             = _mm_mul_ps(iq2,jq2);
1432     qq23             = _mm_mul_ps(iq2,jq3);
1433     qq31             = _mm_mul_ps(iq3,jq1);
1434     qq32             = _mm_mul_ps(iq3,jq2);
1435     qq33             = _mm_mul_ps(iq3,jq3);
1436
1437     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1438     rcutoff_scalar   = fr->rcoulomb;
1439     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1440     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1441
1442     /* Avoid stupid compiler warnings */
1443     jnrA = jnrB = jnrC = jnrD = 0;
1444     j_coord_offsetA = 0;
1445     j_coord_offsetB = 0;
1446     j_coord_offsetC = 0;
1447     j_coord_offsetD = 0;
1448
1449     outeriter        = 0;
1450     inneriter        = 0;
1451
1452     for(iidx=0;iidx<4*DIM;iidx++)
1453     {
1454         scratch[iidx] = 0.0;
1455     }
1456
1457     /* Start outer loop over neighborlists */
1458     for(iidx=0; iidx<nri; iidx++)
1459     {
1460         /* Load shift vector for this list */
1461         i_shift_offset   = DIM*shiftidx[iidx];
1462
1463         /* Load limits for loop over neighbors */
1464         j_index_start    = jindex[iidx];
1465         j_index_end      = jindex[iidx+1];
1466
1467         /* Get outer coordinate index */
1468         inr              = iinr[iidx];
1469         i_coord_offset   = DIM*inr;
1470
1471         /* Load i particle coords and add shift vector */
1472         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1473                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1474
1475         fix0             = _mm_setzero_ps();
1476         fiy0             = _mm_setzero_ps();
1477         fiz0             = _mm_setzero_ps();
1478         fix1             = _mm_setzero_ps();
1479         fiy1             = _mm_setzero_ps();
1480         fiz1             = _mm_setzero_ps();
1481         fix2             = _mm_setzero_ps();
1482         fiy2             = _mm_setzero_ps();
1483         fiz2             = _mm_setzero_ps();
1484         fix3             = _mm_setzero_ps();
1485         fiy3             = _mm_setzero_ps();
1486         fiz3             = _mm_setzero_ps();
1487
1488         /* Start inner kernel loop */
1489         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1490         {
1491
1492             /* Get j neighbor index, and coordinate index */
1493             jnrA             = jjnr[jidx];
1494             jnrB             = jjnr[jidx+1];
1495             jnrC             = jjnr[jidx+2];
1496             jnrD             = jjnr[jidx+3];
1497             j_coord_offsetA  = DIM*jnrA;
1498             j_coord_offsetB  = DIM*jnrB;
1499             j_coord_offsetC  = DIM*jnrC;
1500             j_coord_offsetD  = DIM*jnrD;
1501
1502             /* load j atom coordinates */
1503             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1504                                               x+j_coord_offsetC,x+j_coord_offsetD,
1505                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1506                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1507
1508             /* Calculate displacement vector */
1509             dx00             = _mm_sub_ps(ix0,jx0);
1510             dy00             = _mm_sub_ps(iy0,jy0);
1511             dz00             = _mm_sub_ps(iz0,jz0);
1512             dx11             = _mm_sub_ps(ix1,jx1);
1513             dy11             = _mm_sub_ps(iy1,jy1);
1514             dz11             = _mm_sub_ps(iz1,jz1);
1515             dx12             = _mm_sub_ps(ix1,jx2);
1516             dy12             = _mm_sub_ps(iy1,jy2);
1517             dz12             = _mm_sub_ps(iz1,jz2);
1518             dx13             = _mm_sub_ps(ix1,jx3);
1519             dy13             = _mm_sub_ps(iy1,jy3);
1520             dz13             = _mm_sub_ps(iz1,jz3);
1521             dx21             = _mm_sub_ps(ix2,jx1);
1522             dy21             = _mm_sub_ps(iy2,jy1);
1523             dz21             = _mm_sub_ps(iz2,jz1);
1524             dx22             = _mm_sub_ps(ix2,jx2);
1525             dy22             = _mm_sub_ps(iy2,jy2);
1526             dz22             = _mm_sub_ps(iz2,jz2);
1527             dx23             = _mm_sub_ps(ix2,jx3);
1528             dy23             = _mm_sub_ps(iy2,jy3);
1529             dz23             = _mm_sub_ps(iz2,jz3);
1530             dx31             = _mm_sub_ps(ix3,jx1);
1531             dy31             = _mm_sub_ps(iy3,jy1);
1532             dz31             = _mm_sub_ps(iz3,jz1);
1533             dx32             = _mm_sub_ps(ix3,jx2);
1534             dy32             = _mm_sub_ps(iy3,jy2);
1535             dz32             = _mm_sub_ps(iz3,jz2);
1536             dx33             = _mm_sub_ps(ix3,jx3);
1537             dy33             = _mm_sub_ps(iy3,jy3);
1538             dz33             = _mm_sub_ps(iz3,jz3);
1539
1540             /* Calculate squared distance and things based on it */
1541             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1542             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1543             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1544             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1545             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1546             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1547             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1548             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1549             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1550             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1551
1552             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1553             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1554             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1555             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1556             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1557             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1558             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1559             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1560             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1561             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1562
1563             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1564             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1565             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1566             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1567             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1568             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1569             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1570             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1571             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1572
1573             fjx0             = _mm_setzero_ps();
1574             fjy0             = _mm_setzero_ps();
1575             fjz0             = _mm_setzero_ps();
1576             fjx1             = _mm_setzero_ps();
1577             fjy1             = _mm_setzero_ps();
1578             fjz1             = _mm_setzero_ps();
1579             fjx2             = _mm_setzero_ps();
1580             fjy2             = _mm_setzero_ps();
1581             fjz2             = _mm_setzero_ps();
1582             fjx3             = _mm_setzero_ps();
1583             fjy3             = _mm_setzero_ps();
1584             fjz3             = _mm_setzero_ps();
1585
1586             /**************************
1587              * CALCULATE INTERACTIONS *
1588              **************************/
1589
1590             if (gmx_mm_any_lt(rsq00,rcutoff2))
1591             {
1592
1593             r00              = _mm_mul_ps(rsq00,rinv00);
1594
1595             /* Calculate table index by multiplying r with table scale and truncate to integer */
1596             rt               = _mm_mul_ps(r00,vftabscale);
1597             vfitab           = _mm_cvttps_epi32(rt);
1598             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1599             vfitab           = _mm_slli_epi32(vfitab,3);
1600
1601             /* CUBIC SPLINE TABLE DISPERSION */
1602             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1603             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1604             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1605             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1606             _MM_TRANSPOSE4_PS(Y,F,G,H);
1607             Heps             = _mm_mul_ps(vfeps,H);
1608             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1609             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1610             fvdw6            = _mm_mul_ps(c6_00,FF);
1611
1612             /* CUBIC SPLINE TABLE REPULSION */
1613             vfitab           = _mm_add_epi32(vfitab,ifour);
1614             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1615             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1616             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1617             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1618             _MM_TRANSPOSE4_PS(Y,F,G,H);
1619             Heps             = _mm_mul_ps(vfeps,H);
1620             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1621             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1622             fvdw12           = _mm_mul_ps(c12_00,FF);
1623             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1624
1625             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1626
1627             fscal            = fvdw;
1628
1629             fscal            = _mm_and_ps(fscal,cutoff_mask);
1630
1631             /* Calculate temporary vectorial force */
1632             tx               = _mm_mul_ps(fscal,dx00);
1633             ty               = _mm_mul_ps(fscal,dy00);
1634             tz               = _mm_mul_ps(fscal,dz00);
1635
1636             /* Update vectorial force */
1637             fix0             = _mm_add_ps(fix0,tx);
1638             fiy0             = _mm_add_ps(fiy0,ty);
1639             fiz0             = _mm_add_ps(fiz0,tz);
1640
1641             fjx0             = _mm_add_ps(fjx0,tx);
1642             fjy0             = _mm_add_ps(fjy0,ty);
1643             fjz0             = _mm_add_ps(fjz0,tz);
1644
1645             }
1646
1647             /**************************
1648              * CALCULATE INTERACTIONS *
1649              **************************/
1650
1651             if (gmx_mm_any_lt(rsq11,rcutoff2))
1652             {
1653
1654             /* REACTION-FIELD ELECTROSTATICS */
1655             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1656
1657             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1658
1659             fscal            = felec;
1660
1661             fscal            = _mm_and_ps(fscal,cutoff_mask);
1662
1663             /* Calculate temporary vectorial force */
1664             tx               = _mm_mul_ps(fscal,dx11);
1665             ty               = _mm_mul_ps(fscal,dy11);
1666             tz               = _mm_mul_ps(fscal,dz11);
1667
1668             /* Update vectorial force */
1669             fix1             = _mm_add_ps(fix1,tx);
1670             fiy1             = _mm_add_ps(fiy1,ty);
1671             fiz1             = _mm_add_ps(fiz1,tz);
1672
1673             fjx1             = _mm_add_ps(fjx1,tx);
1674             fjy1             = _mm_add_ps(fjy1,ty);
1675             fjz1             = _mm_add_ps(fjz1,tz);
1676
1677             }
1678
1679             /**************************
1680              * CALCULATE INTERACTIONS *
1681              **************************/
1682
1683             if (gmx_mm_any_lt(rsq12,rcutoff2))
1684             {
1685
1686             /* REACTION-FIELD ELECTROSTATICS */
1687             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1688
1689             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1690
1691             fscal            = felec;
1692
1693             fscal            = _mm_and_ps(fscal,cutoff_mask);
1694
1695             /* Calculate temporary vectorial force */
1696             tx               = _mm_mul_ps(fscal,dx12);
1697             ty               = _mm_mul_ps(fscal,dy12);
1698             tz               = _mm_mul_ps(fscal,dz12);
1699
1700             /* Update vectorial force */
1701             fix1             = _mm_add_ps(fix1,tx);
1702             fiy1             = _mm_add_ps(fiy1,ty);
1703             fiz1             = _mm_add_ps(fiz1,tz);
1704
1705             fjx2             = _mm_add_ps(fjx2,tx);
1706             fjy2             = _mm_add_ps(fjy2,ty);
1707             fjz2             = _mm_add_ps(fjz2,tz);
1708
1709             }
1710
1711             /**************************
1712              * CALCULATE INTERACTIONS *
1713              **************************/
1714
1715             if (gmx_mm_any_lt(rsq13,rcutoff2))
1716             {
1717
1718             /* REACTION-FIELD ELECTROSTATICS */
1719             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1720
1721             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
1722
1723             fscal            = felec;
1724
1725             fscal            = _mm_and_ps(fscal,cutoff_mask);
1726
1727             /* Calculate temporary vectorial force */
1728             tx               = _mm_mul_ps(fscal,dx13);
1729             ty               = _mm_mul_ps(fscal,dy13);
1730             tz               = _mm_mul_ps(fscal,dz13);
1731
1732             /* Update vectorial force */
1733             fix1             = _mm_add_ps(fix1,tx);
1734             fiy1             = _mm_add_ps(fiy1,ty);
1735             fiz1             = _mm_add_ps(fiz1,tz);
1736
1737             fjx3             = _mm_add_ps(fjx3,tx);
1738             fjy3             = _mm_add_ps(fjy3,ty);
1739             fjz3             = _mm_add_ps(fjz3,tz);
1740
1741             }
1742
1743             /**************************
1744              * CALCULATE INTERACTIONS *
1745              **************************/
1746
1747             if (gmx_mm_any_lt(rsq21,rcutoff2))
1748             {
1749
1750             /* REACTION-FIELD ELECTROSTATICS */
1751             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1752
1753             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1754
1755             fscal            = felec;
1756
1757             fscal            = _mm_and_ps(fscal,cutoff_mask);
1758
1759             /* Calculate temporary vectorial force */
1760             tx               = _mm_mul_ps(fscal,dx21);
1761             ty               = _mm_mul_ps(fscal,dy21);
1762             tz               = _mm_mul_ps(fscal,dz21);
1763
1764             /* Update vectorial force */
1765             fix2             = _mm_add_ps(fix2,tx);
1766             fiy2             = _mm_add_ps(fiy2,ty);
1767             fiz2             = _mm_add_ps(fiz2,tz);
1768
1769             fjx1             = _mm_add_ps(fjx1,tx);
1770             fjy1             = _mm_add_ps(fjy1,ty);
1771             fjz1             = _mm_add_ps(fjz1,tz);
1772
1773             }
1774
1775             /**************************
1776              * CALCULATE INTERACTIONS *
1777              **************************/
1778
1779             if (gmx_mm_any_lt(rsq22,rcutoff2))
1780             {
1781
1782             /* REACTION-FIELD ELECTROSTATICS */
1783             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1784
1785             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1786
1787             fscal            = felec;
1788
1789             fscal            = _mm_and_ps(fscal,cutoff_mask);
1790
1791             /* Calculate temporary vectorial force */
1792             tx               = _mm_mul_ps(fscal,dx22);
1793             ty               = _mm_mul_ps(fscal,dy22);
1794             tz               = _mm_mul_ps(fscal,dz22);
1795
1796             /* Update vectorial force */
1797             fix2             = _mm_add_ps(fix2,tx);
1798             fiy2             = _mm_add_ps(fiy2,ty);
1799             fiz2             = _mm_add_ps(fiz2,tz);
1800
1801             fjx2             = _mm_add_ps(fjx2,tx);
1802             fjy2             = _mm_add_ps(fjy2,ty);
1803             fjz2             = _mm_add_ps(fjz2,tz);
1804
1805             }
1806
1807             /**************************
1808              * CALCULATE INTERACTIONS *
1809              **************************/
1810
1811             if (gmx_mm_any_lt(rsq23,rcutoff2))
1812             {
1813
1814             /* REACTION-FIELD ELECTROSTATICS */
1815             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1816
1817             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
1818
1819             fscal            = felec;
1820
1821             fscal            = _mm_and_ps(fscal,cutoff_mask);
1822
1823             /* Calculate temporary vectorial force */
1824             tx               = _mm_mul_ps(fscal,dx23);
1825             ty               = _mm_mul_ps(fscal,dy23);
1826             tz               = _mm_mul_ps(fscal,dz23);
1827
1828             /* Update vectorial force */
1829             fix2             = _mm_add_ps(fix2,tx);
1830             fiy2             = _mm_add_ps(fiy2,ty);
1831             fiz2             = _mm_add_ps(fiz2,tz);
1832
1833             fjx3             = _mm_add_ps(fjx3,tx);
1834             fjy3             = _mm_add_ps(fjy3,ty);
1835             fjz3             = _mm_add_ps(fjz3,tz);
1836
1837             }
1838
1839             /**************************
1840              * CALCULATE INTERACTIONS *
1841              **************************/
1842
1843             if (gmx_mm_any_lt(rsq31,rcutoff2))
1844             {
1845
1846             /* REACTION-FIELD ELECTROSTATICS */
1847             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1848
1849             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
1850
1851             fscal            = felec;
1852
1853             fscal            = _mm_and_ps(fscal,cutoff_mask);
1854
1855             /* Calculate temporary vectorial force */
1856             tx               = _mm_mul_ps(fscal,dx31);
1857             ty               = _mm_mul_ps(fscal,dy31);
1858             tz               = _mm_mul_ps(fscal,dz31);
1859
1860             /* Update vectorial force */
1861             fix3             = _mm_add_ps(fix3,tx);
1862             fiy3             = _mm_add_ps(fiy3,ty);
1863             fiz3             = _mm_add_ps(fiz3,tz);
1864
1865             fjx1             = _mm_add_ps(fjx1,tx);
1866             fjy1             = _mm_add_ps(fjy1,ty);
1867             fjz1             = _mm_add_ps(fjz1,tz);
1868
1869             }
1870
1871             /**************************
1872              * CALCULATE INTERACTIONS *
1873              **************************/
1874
1875             if (gmx_mm_any_lt(rsq32,rcutoff2))
1876             {
1877
1878             /* REACTION-FIELD ELECTROSTATICS */
1879             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1880
1881             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
1882
1883             fscal            = felec;
1884
1885             fscal            = _mm_and_ps(fscal,cutoff_mask);
1886
1887             /* Calculate temporary vectorial force */
1888             tx               = _mm_mul_ps(fscal,dx32);
1889             ty               = _mm_mul_ps(fscal,dy32);
1890             tz               = _mm_mul_ps(fscal,dz32);
1891
1892             /* Update vectorial force */
1893             fix3             = _mm_add_ps(fix3,tx);
1894             fiy3             = _mm_add_ps(fiy3,ty);
1895             fiz3             = _mm_add_ps(fiz3,tz);
1896
1897             fjx2             = _mm_add_ps(fjx2,tx);
1898             fjy2             = _mm_add_ps(fjy2,ty);
1899             fjz2             = _mm_add_ps(fjz2,tz);
1900
1901             }
1902
1903             /**************************
1904              * CALCULATE INTERACTIONS *
1905              **************************/
1906
1907             if (gmx_mm_any_lt(rsq33,rcutoff2))
1908             {
1909
1910             /* REACTION-FIELD ELECTROSTATICS */
1911             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1912
1913             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
1914
1915             fscal            = felec;
1916
1917             fscal            = _mm_and_ps(fscal,cutoff_mask);
1918
1919             /* Calculate temporary vectorial force */
1920             tx               = _mm_mul_ps(fscal,dx33);
1921             ty               = _mm_mul_ps(fscal,dy33);
1922             tz               = _mm_mul_ps(fscal,dz33);
1923
1924             /* Update vectorial force */
1925             fix3             = _mm_add_ps(fix3,tx);
1926             fiy3             = _mm_add_ps(fiy3,ty);
1927             fiz3             = _mm_add_ps(fiz3,tz);
1928
1929             fjx3             = _mm_add_ps(fjx3,tx);
1930             fjy3             = _mm_add_ps(fjy3,ty);
1931             fjz3             = _mm_add_ps(fjz3,tz);
1932
1933             }
1934
1935             fjptrA             = f+j_coord_offsetA;
1936             fjptrB             = f+j_coord_offsetB;
1937             fjptrC             = f+j_coord_offsetC;
1938             fjptrD             = f+j_coord_offsetD;
1939
1940             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1941                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1942                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1943
1944             /* Inner loop uses 324 flops */
1945         }
1946
1947         if(jidx<j_index_end)
1948         {
1949
1950             /* Get j neighbor index, and coordinate index */
1951             jnrlistA         = jjnr[jidx];
1952             jnrlistB         = jjnr[jidx+1];
1953             jnrlistC         = jjnr[jidx+2];
1954             jnrlistD         = jjnr[jidx+3];
1955             /* Sign of each element will be negative for non-real atoms.
1956              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1957              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1958              */
1959             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1960             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1961             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1962             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1963             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1964             j_coord_offsetA  = DIM*jnrA;
1965             j_coord_offsetB  = DIM*jnrB;
1966             j_coord_offsetC  = DIM*jnrC;
1967             j_coord_offsetD  = DIM*jnrD;
1968
1969             /* load j atom coordinates */
1970             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1971                                               x+j_coord_offsetC,x+j_coord_offsetD,
1972                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1973                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1974
1975             /* Calculate displacement vector */
1976             dx00             = _mm_sub_ps(ix0,jx0);
1977             dy00             = _mm_sub_ps(iy0,jy0);
1978             dz00             = _mm_sub_ps(iz0,jz0);
1979             dx11             = _mm_sub_ps(ix1,jx1);
1980             dy11             = _mm_sub_ps(iy1,jy1);
1981             dz11             = _mm_sub_ps(iz1,jz1);
1982             dx12             = _mm_sub_ps(ix1,jx2);
1983             dy12             = _mm_sub_ps(iy1,jy2);
1984             dz12             = _mm_sub_ps(iz1,jz2);
1985             dx13             = _mm_sub_ps(ix1,jx3);
1986             dy13             = _mm_sub_ps(iy1,jy3);
1987             dz13             = _mm_sub_ps(iz1,jz3);
1988             dx21             = _mm_sub_ps(ix2,jx1);
1989             dy21             = _mm_sub_ps(iy2,jy1);
1990             dz21             = _mm_sub_ps(iz2,jz1);
1991             dx22             = _mm_sub_ps(ix2,jx2);
1992             dy22             = _mm_sub_ps(iy2,jy2);
1993             dz22             = _mm_sub_ps(iz2,jz2);
1994             dx23             = _mm_sub_ps(ix2,jx3);
1995             dy23             = _mm_sub_ps(iy2,jy3);
1996             dz23             = _mm_sub_ps(iz2,jz3);
1997             dx31             = _mm_sub_ps(ix3,jx1);
1998             dy31             = _mm_sub_ps(iy3,jy1);
1999             dz31             = _mm_sub_ps(iz3,jz1);
2000             dx32             = _mm_sub_ps(ix3,jx2);
2001             dy32             = _mm_sub_ps(iy3,jy2);
2002             dz32             = _mm_sub_ps(iz3,jz2);
2003             dx33             = _mm_sub_ps(ix3,jx3);
2004             dy33             = _mm_sub_ps(iy3,jy3);
2005             dz33             = _mm_sub_ps(iz3,jz3);
2006
2007             /* Calculate squared distance and things based on it */
2008             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2009             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2010             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2011             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2012             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2013             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2014             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2015             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2016             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2017             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2018
2019             rinv00           = gmx_mm_invsqrt_ps(rsq00);
2020             rinv11           = gmx_mm_invsqrt_ps(rsq11);
2021             rinv12           = gmx_mm_invsqrt_ps(rsq12);
2022             rinv13           = gmx_mm_invsqrt_ps(rsq13);
2023             rinv21           = gmx_mm_invsqrt_ps(rsq21);
2024             rinv22           = gmx_mm_invsqrt_ps(rsq22);
2025             rinv23           = gmx_mm_invsqrt_ps(rsq23);
2026             rinv31           = gmx_mm_invsqrt_ps(rsq31);
2027             rinv32           = gmx_mm_invsqrt_ps(rsq32);
2028             rinv33           = gmx_mm_invsqrt_ps(rsq33);
2029
2030             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
2031             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
2032             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
2033             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
2034             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
2035             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
2036             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
2037             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
2038             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
2039
2040             fjx0             = _mm_setzero_ps();
2041             fjy0             = _mm_setzero_ps();
2042             fjz0             = _mm_setzero_ps();
2043             fjx1             = _mm_setzero_ps();
2044             fjy1             = _mm_setzero_ps();
2045             fjz1             = _mm_setzero_ps();
2046             fjx2             = _mm_setzero_ps();
2047             fjy2             = _mm_setzero_ps();
2048             fjz2             = _mm_setzero_ps();
2049             fjx3             = _mm_setzero_ps();
2050             fjy3             = _mm_setzero_ps();
2051             fjz3             = _mm_setzero_ps();
2052
2053             /**************************
2054              * CALCULATE INTERACTIONS *
2055              **************************/
2056
2057             if (gmx_mm_any_lt(rsq00,rcutoff2))
2058             {
2059
2060             r00              = _mm_mul_ps(rsq00,rinv00);
2061             r00              = _mm_andnot_ps(dummy_mask,r00);
2062
2063             /* Calculate table index by multiplying r with table scale and truncate to integer */
2064             rt               = _mm_mul_ps(r00,vftabscale);
2065             vfitab           = _mm_cvttps_epi32(rt);
2066             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2067             vfitab           = _mm_slli_epi32(vfitab,3);
2068
2069             /* CUBIC SPLINE TABLE DISPERSION */
2070             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2071             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2072             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2073             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2074             _MM_TRANSPOSE4_PS(Y,F,G,H);
2075             Heps             = _mm_mul_ps(vfeps,H);
2076             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2077             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2078             fvdw6            = _mm_mul_ps(c6_00,FF);
2079
2080             /* CUBIC SPLINE TABLE REPULSION */
2081             vfitab           = _mm_add_epi32(vfitab,ifour);
2082             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2083             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2084             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2085             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2086             _MM_TRANSPOSE4_PS(Y,F,G,H);
2087             Heps             = _mm_mul_ps(vfeps,H);
2088             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2089             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2090             fvdw12           = _mm_mul_ps(c12_00,FF);
2091             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
2092
2093             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
2094
2095             fscal            = fvdw;
2096
2097             fscal            = _mm_and_ps(fscal,cutoff_mask);
2098
2099             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2100
2101             /* Calculate temporary vectorial force */
2102             tx               = _mm_mul_ps(fscal,dx00);
2103             ty               = _mm_mul_ps(fscal,dy00);
2104             tz               = _mm_mul_ps(fscal,dz00);
2105
2106             /* Update vectorial force */
2107             fix0             = _mm_add_ps(fix0,tx);
2108             fiy0             = _mm_add_ps(fiy0,ty);
2109             fiz0             = _mm_add_ps(fiz0,tz);
2110
2111             fjx0             = _mm_add_ps(fjx0,tx);
2112             fjy0             = _mm_add_ps(fjy0,ty);
2113             fjz0             = _mm_add_ps(fjz0,tz);
2114
2115             }
2116
2117             /**************************
2118              * CALCULATE INTERACTIONS *
2119              **************************/
2120
2121             if (gmx_mm_any_lt(rsq11,rcutoff2))
2122             {
2123
2124             /* REACTION-FIELD ELECTROSTATICS */
2125             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
2126
2127             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
2128
2129             fscal            = felec;
2130
2131             fscal            = _mm_and_ps(fscal,cutoff_mask);
2132
2133             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2134
2135             /* Calculate temporary vectorial force */
2136             tx               = _mm_mul_ps(fscal,dx11);
2137             ty               = _mm_mul_ps(fscal,dy11);
2138             tz               = _mm_mul_ps(fscal,dz11);
2139
2140             /* Update vectorial force */
2141             fix1             = _mm_add_ps(fix1,tx);
2142             fiy1             = _mm_add_ps(fiy1,ty);
2143             fiz1             = _mm_add_ps(fiz1,tz);
2144
2145             fjx1             = _mm_add_ps(fjx1,tx);
2146             fjy1             = _mm_add_ps(fjy1,ty);
2147             fjz1             = _mm_add_ps(fjz1,tz);
2148
2149             }
2150
2151             /**************************
2152              * CALCULATE INTERACTIONS *
2153              **************************/
2154
2155             if (gmx_mm_any_lt(rsq12,rcutoff2))
2156             {
2157
2158             /* REACTION-FIELD ELECTROSTATICS */
2159             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
2160
2161             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
2162
2163             fscal            = felec;
2164
2165             fscal            = _mm_and_ps(fscal,cutoff_mask);
2166
2167             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2168
2169             /* Calculate temporary vectorial force */
2170             tx               = _mm_mul_ps(fscal,dx12);
2171             ty               = _mm_mul_ps(fscal,dy12);
2172             tz               = _mm_mul_ps(fscal,dz12);
2173
2174             /* Update vectorial force */
2175             fix1             = _mm_add_ps(fix1,tx);
2176             fiy1             = _mm_add_ps(fiy1,ty);
2177             fiz1             = _mm_add_ps(fiz1,tz);
2178
2179             fjx2             = _mm_add_ps(fjx2,tx);
2180             fjy2             = _mm_add_ps(fjy2,ty);
2181             fjz2             = _mm_add_ps(fjz2,tz);
2182
2183             }
2184
2185             /**************************
2186              * CALCULATE INTERACTIONS *
2187              **************************/
2188
2189             if (gmx_mm_any_lt(rsq13,rcutoff2))
2190             {
2191
2192             /* REACTION-FIELD ELECTROSTATICS */
2193             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
2194
2195             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
2196
2197             fscal            = felec;
2198
2199             fscal            = _mm_and_ps(fscal,cutoff_mask);
2200
2201             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2202
2203             /* Calculate temporary vectorial force */
2204             tx               = _mm_mul_ps(fscal,dx13);
2205             ty               = _mm_mul_ps(fscal,dy13);
2206             tz               = _mm_mul_ps(fscal,dz13);
2207
2208             /* Update vectorial force */
2209             fix1             = _mm_add_ps(fix1,tx);
2210             fiy1             = _mm_add_ps(fiy1,ty);
2211             fiz1             = _mm_add_ps(fiz1,tz);
2212
2213             fjx3             = _mm_add_ps(fjx3,tx);
2214             fjy3             = _mm_add_ps(fjy3,ty);
2215             fjz3             = _mm_add_ps(fjz3,tz);
2216
2217             }
2218
2219             /**************************
2220              * CALCULATE INTERACTIONS *
2221              **************************/
2222
2223             if (gmx_mm_any_lt(rsq21,rcutoff2))
2224             {
2225
2226             /* REACTION-FIELD ELECTROSTATICS */
2227             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2228
2229             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
2230
2231             fscal            = felec;
2232
2233             fscal            = _mm_and_ps(fscal,cutoff_mask);
2234
2235             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2236
2237             /* Calculate temporary vectorial force */
2238             tx               = _mm_mul_ps(fscal,dx21);
2239             ty               = _mm_mul_ps(fscal,dy21);
2240             tz               = _mm_mul_ps(fscal,dz21);
2241
2242             /* Update vectorial force */
2243             fix2             = _mm_add_ps(fix2,tx);
2244             fiy2             = _mm_add_ps(fiy2,ty);
2245             fiz2             = _mm_add_ps(fiz2,tz);
2246
2247             fjx1             = _mm_add_ps(fjx1,tx);
2248             fjy1             = _mm_add_ps(fjy1,ty);
2249             fjz1             = _mm_add_ps(fjz1,tz);
2250
2251             }
2252
2253             /**************************
2254              * CALCULATE INTERACTIONS *
2255              **************************/
2256
2257             if (gmx_mm_any_lt(rsq22,rcutoff2))
2258             {
2259
2260             /* REACTION-FIELD ELECTROSTATICS */
2261             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2262
2263             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2264
2265             fscal            = felec;
2266
2267             fscal            = _mm_and_ps(fscal,cutoff_mask);
2268
2269             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2270
2271             /* Calculate temporary vectorial force */
2272             tx               = _mm_mul_ps(fscal,dx22);
2273             ty               = _mm_mul_ps(fscal,dy22);
2274             tz               = _mm_mul_ps(fscal,dz22);
2275
2276             /* Update vectorial force */
2277             fix2             = _mm_add_ps(fix2,tx);
2278             fiy2             = _mm_add_ps(fiy2,ty);
2279             fiz2             = _mm_add_ps(fiz2,tz);
2280
2281             fjx2             = _mm_add_ps(fjx2,tx);
2282             fjy2             = _mm_add_ps(fjy2,ty);
2283             fjz2             = _mm_add_ps(fjz2,tz);
2284
2285             }
2286
2287             /**************************
2288              * CALCULATE INTERACTIONS *
2289              **************************/
2290
2291             if (gmx_mm_any_lt(rsq23,rcutoff2))
2292             {
2293
2294             /* REACTION-FIELD ELECTROSTATICS */
2295             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
2296
2297             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
2298
2299             fscal            = felec;
2300
2301             fscal            = _mm_and_ps(fscal,cutoff_mask);
2302
2303             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2304
2305             /* Calculate temporary vectorial force */
2306             tx               = _mm_mul_ps(fscal,dx23);
2307             ty               = _mm_mul_ps(fscal,dy23);
2308             tz               = _mm_mul_ps(fscal,dz23);
2309
2310             /* Update vectorial force */
2311             fix2             = _mm_add_ps(fix2,tx);
2312             fiy2             = _mm_add_ps(fiy2,ty);
2313             fiz2             = _mm_add_ps(fiz2,tz);
2314
2315             fjx3             = _mm_add_ps(fjx3,tx);
2316             fjy3             = _mm_add_ps(fjy3,ty);
2317             fjz3             = _mm_add_ps(fjz3,tz);
2318
2319             }
2320
2321             /**************************
2322              * CALCULATE INTERACTIONS *
2323              **************************/
2324
2325             if (gmx_mm_any_lt(rsq31,rcutoff2))
2326             {
2327
2328             /* REACTION-FIELD ELECTROSTATICS */
2329             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
2330
2331             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
2332
2333             fscal            = felec;
2334
2335             fscal            = _mm_and_ps(fscal,cutoff_mask);
2336
2337             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2338
2339             /* Calculate temporary vectorial force */
2340             tx               = _mm_mul_ps(fscal,dx31);
2341             ty               = _mm_mul_ps(fscal,dy31);
2342             tz               = _mm_mul_ps(fscal,dz31);
2343
2344             /* Update vectorial force */
2345             fix3             = _mm_add_ps(fix3,tx);
2346             fiy3             = _mm_add_ps(fiy3,ty);
2347             fiz3             = _mm_add_ps(fiz3,tz);
2348
2349             fjx1             = _mm_add_ps(fjx1,tx);
2350             fjy1             = _mm_add_ps(fjy1,ty);
2351             fjz1             = _mm_add_ps(fjz1,tz);
2352
2353             }
2354
2355             /**************************
2356              * CALCULATE INTERACTIONS *
2357              **************************/
2358
2359             if (gmx_mm_any_lt(rsq32,rcutoff2))
2360             {
2361
2362             /* REACTION-FIELD ELECTROSTATICS */
2363             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
2364
2365             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
2366
2367             fscal            = felec;
2368
2369             fscal            = _mm_and_ps(fscal,cutoff_mask);
2370
2371             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2372
2373             /* Calculate temporary vectorial force */
2374             tx               = _mm_mul_ps(fscal,dx32);
2375             ty               = _mm_mul_ps(fscal,dy32);
2376             tz               = _mm_mul_ps(fscal,dz32);
2377
2378             /* Update vectorial force */
2379             fix3             = _mm_add_ps(fix3,tx);
2380             fiy3             = _mm_add_ps(fiy3,ty);
2381             fiz3             = _mm_add_ps(fiz3,tz);
2382
2383             fjx2             = _mm_add_ps(fjx2,tx);
2384             fjy2             = _mm_add_ps(fjy2,ty);
2385             fjz2             = _mm_add_ps(fjz2,tz);
2386
2387             }
2388
2389             /**************************
2390              * CALCULATE INTERACTIONS *
2391              **************************/
2392
2393             if (gmx_mm_any_lt(rsq33,rcutoff2))
2394             {
2395
2396             /* REACTION-FIELD ELECTROSTATICS */
2397             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2398
2399             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
2400
2401             fscal            = felec;
2402
2403             fscal            = _mm_and_ps(fscal,cutoff_mask);
2404
2405             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2406
2407             /* Calculate temporary vectorial force */
2408             tx               = _mm_mul_ps(fscal,dx33);
2409             ty               = _mm_mul_ps(fscal,dy33);
2410             tz               = _mm_mul_ps(fscal,dz33);
2411
2412             /* Update vectorial force */
2413             fix3             = _mm_add_ps(fix3,tx);
2414             fiy3             = _mm_add_ps(fiy3,ty);
2415             fiz3             = _mm_add_ps(fiz3,tz);
2416
2417             fjx3             = _mm_add_ps(fjx3,tx);
2418             fjy3             = _mm_add_ps(fjy3,ty);
2419             fjz3             = _mm_add_ps(fjz3,tz);
2420
2421             }
2422
2423             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2424             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2425             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2426             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2427
2428             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2429                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2430                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2431
2432             /* Inner loop uses 325 flops */
2433         }
2434
2435         /* End of innermost loop */
2436
2437         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2438                                               f+i_coord_offset,fshift+i_shift_offset);
2439
2440         /* Increment number of inner iterations */
2441         inneriter                  += j_index_end - j_index_start;
2442
2443         /* Outer loop uses 24 flops */
2444     }
2445
2446     /* Increment number of outer iterations */
2447     outeriter        += nri;
2448
2449     /* Update outer/inner flops */
2450
2451     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*325);
2452 }