src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_single.h"
  50 #include "kernelutil_x86_sse4_1_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sse4_1_single
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sse4_1_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     nvdwtype         = fr->ntype;
 141     vdwparam         = fr->nbfp;
 142     vdwtype          = mdatoms->typeA;
 143
 144     vftab            = kernel_data->table_vdw->data;
 145     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 146
 147     /* Setup water-specific parameters */
 148     inr              = nlist->iinr[0];
 149     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 150     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 151     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 152     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 153
 154     jq1              = _mm_set1_ps(charge[inr+1]);
 155     jq2              = _mm_set1_ps(charge[inr+2]);
 156     jq3              = _mm_set1_ps(charge[inr+3]);
 157     vdwjidx0A        = 2*vdwtype[inr+0];
 158     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 159     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 160     qq11             = _mm_mul_ps(iq1,jq1);
 161     qq12             = _mm_mul_ps(iq1,jq2);
 162     qq13             = _mm_mul_ps(iq1,jq3);
 163     qq21             = _mm_mul_ps(iq2,jq1);
 164     qq22             = _mm_mul_ps(iq2,jq2);
 165     qq23             = _mm_mul_ps(iq2,jq3);
 166     qq31             = _mm_mul_ps(iq3,jq1);
 167     qq32             = _mm_mul_ps(iq3,jq2);
 168     qq33             = _mm_mul_ps(iq3,jq3);
 169
 170     /* Avoid stupid compiler warnings */
 171     jnrA = jnrB = jnrC = jnrD = 0;
 172     j_coord_offsetA = 0;
 173     j_coord_offsetB = 0;
 174     j_coord_offsetC = 0;
 175     j_coord_offsetD = 0;
 176
 177     outeriter        = 0;
 178     inneriter        = 0;
 179
 180     for(iidx=0;iidx<4*DIM;iidx++)
 181     {
 182         scratch[iidx] = 0.0;
 183     }
 184
 185     /* Start outer loop over neighborlists */
 186     for(iidx=0; iidx<nri; iidx++)
 187     {
 188         /* Load shift vector for this list */
 189         i_shift_offset   = DIM*shiftidx[iidx];
 190
 191         /* Load limits for loop over neighbors */
 192         j_index_start    = jindex[iidx];
 193         j_index_end      = jindex[iidx+1];
 194
 195         /* Get outer coordinate index */
 196         inr              = iinr[iidx];
 197         i_coord_offset   = DIM*inr;
 198
 199         /* Load i particle coords and add shift vector */
 200         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 201                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 202
 203         fix0             = _mm_setzero_ps();
 204         fiy0             = _mm_setzero_ps();
 205         fiz0             = _mm_setzero_ps();
 206         fix1             = _mm_setzero_ps();
 207         fiy1             = _mm_setzero_ps();
 208         fiz1             = _mm_setzero_ps();
 209         fix2             = _mm_setzero_ps();
 210         fiy2             = _mm_setzero_ps();
 211         fiz2             = _mm_setzero_ps();
 212         fix3             = _mm_setzero_ps();
 213         fiy3             = _mm_setzero_ps();
 214         fiz3             = _mm_setzero_ps();
 215
 216         /* Reset potential sums */
 217         velecsum         = _mm_setzero_ps();
 218         vvdwsum          = _mm_setzero_ps();
 219
 220         /* Start inner kernel loop */
 221         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 222         {
 223
 224             /* Get j neighbor index, and coordinate index */
 225             jnrA             = jjnr[jidx];
 226             jnrB             = jjnr[jidx+1];
 227             jnrC             = jjnr[jidx+2];
 228             jnrD             = jjnr[jidx+3];
 229             j_coord_offsetA  = DIM*jnrA;
 230             j_coord_offsetB  = DIM*jnrB;
 231             j_coord_offsetC  = DIM*jnrC;
 232             j_coord_offsetD  = DIM*jnrD;
 233
 234             /* load j atom coordinates */
 235             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 236                                               x+j_coord_offsetC,x+j_coord_offsetD,
 237                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 238                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 239
 240             /* Calculate displacement vector */
 241             dx00             = _mm_sub_ps(ix0,jx0);
 242             dy00             = _mm_sub_ps(iy0,jy0);
 243             dz00             = _mm_sub_ps(iz0,jz0);
 244             dx11             = _mm_sub_ps(ix1,jx1);
 245             dy11             = _mm_sub_ps(iy1,jy1);
 246             dz11             = _mm_sub_ps(iz1,jz1);
 247             dx12             = _mm_sub_ps(ix1,jx2);
 248             dy12             = _mm_sub_ps(iy1,jy2);
 249             dz12             = _mm_sub_ps(iz1,jz2);
 250             dx13             = _mm_sub_ps(ix1,jx3);
 251             dy13             = _mm_sub_ps(iy1,jy3);
 252             dz13             = _mm_sub_ps(iz1,jz3);
 253             dx21             = _mm_sub_ps(ix2,jx1);
 254             dy21             = _mm_sub_ps(iy2,jy1);
 255             dz21             = _mm_sub_ps(iz2,jz1);
 256             dx22             = _mm_sub_ps(ix2,jx2);
 257             dy22             = _mm_sub_ps(iy2,jy2);
 258             dz22             = _mm_sub_ps(iz2,jz2);
 259             dx23             = _mm_sub_ps(ix2,jx3);
 260             dy23             = _mm_sub_ps(iy2,jy3);
 261             dz23             = _mm_sub_ps(iz2,jz3);
 262             dx31             = _mm_sub_ps(ix3,jx1);
 263             dy31             = _mm_sub_ps(iy3,jy1);
 264             dz31             = _mm_sub_ps(iz3,jz1);
 265             dx32             = _mm_sub_ps(ix3,jx2);
 266             dy32             = _mm_sub_ps(iy3,jy2);
 267             dz32             = _mm_sub_ps(iz3,jz2);
 268             dx33             = _mm_sub_ps(ix3,jx3);
 269             dy33             = _mm_sub_ps(iy3,jy3);
 270             dz33             = _mm_sub_ps(iz3,jz3);
 271
 272             /* Calculate squared distance and things based on it */
 273             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 274             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 275             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 276             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 277             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 278             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 279             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 280             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 281             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 282             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 283
 284             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 285             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 286             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 287             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 288             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 289             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 290             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 291             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 292             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 293             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 294
 295             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 296             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 297             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 298             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 299             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 300             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 301             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 302             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 303             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 304
 305             fjx0             = _mm_setzero_ps();
 306             fjy0             = _mm_setzero_ps();
 307             fjz0             = _mm_setzero_ps();
 308             fjx1             = _mm_setzero_ps();
 309             fjy1             = _mm_setzero_ps();
 310             fjz1             = _mm_setzero_ps();
 311             fjx2             = _mm_setzero_ps();
 312             fjy2             = _mm_setzero_ps();
 313             fjz2             = _mm_setzero_ps();
 314             fjx3             = _mm_setzero_ps();
 315             fjy3             = _mm_setzero_ps();
 316             fjz3             = _mm_setzero_ps();
 317
 318             /**************************
 319              * CALCULATE INTERACTIONS *
 320              **************************/
 321
 322             r00              = _mm_mul_ps(rsq00,rinv00);
 323
 324             /* Calculate table index by multiplying r with table scale and truncate to integer */
 325             rt               = _mm_mul_ps(r00,vftabscale);
 326             vfitab           = _mm_cvttps_epi32(rt);
 327             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 328             vfitab           = _mm_slli_epi32(vfitab,3);
 329
 330             /* CUBIC SPLINE TABLE DISPERSION */
 331             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 332             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 333             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 334             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 335             _MM_TRANSPOSE4_PS(Y,F,G,H);
 336             Heps             = _mm_mul_ps(vfeps,H);
 337             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 338             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 339             vvdw6            = _mm_mul_ps(c6_00,VV);
 340             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 341             fvdw6            = _mm_mul_ps(c6_00,FF);
 342
 343             /* CUBIC SPLINE TABLE REPULSION */
 344             vfitab           = _mm_add_epi32(vfitab,ifour);
 345             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 346             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 347             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 348             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 349             _MM_TRANSPOSE4_PS(Y,F,G,H);
 350             Heps             = _mm_mul_ps(vfeps,H);
 351             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 352             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 353             vvdw12           = _mm_mul_ps(c12_00,VV);
 354             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 355             fvdw12           = _mm_mul_ps(c12_00,FF);
 356             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 357             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 358
 359             /* Update potential sum for this i atom from the interaction with this j atom. */
 360             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 361
 362             fscal            = fvdw;
 363
 364             /* Calculate temporary vectorial force */
 365             tx               = _mm_mul_ps(fscal,dx00);
 366             ty               = _mm_mul_ps(fscal,dy00);
 367             tz               = _mm_mul_ps(fscal,dz00);
 368
 369             /* Update vectorial force */
 370             fix0             = _mm_add_ps(fix0,tx);
 371             fiy0             = _mm_add_ps(fiy0,ty);
 372             fiz0             = _mm_add_ps(fiz0,tz);
 373
 374             fjx0             = _mm_add_ps(fjx0,tx);
 375             fjy0             = _mm_add_ps(fjy0,ty);
 376             fjz0             = _mm_add_ps(fjz0,tz);
 377
 378             /**************************
 379              * CALCULATE INTERACTIONS *
 380              **************************/
 381
 382             /* COULOMB ELECTROSTATICS */
 383             velec            = _mm_mul_ps(qq11,rinv11);
 384             felec            = _mm_mul_ps(velec,rinvsq11);
 385
 386             /* Update potential sum for this i atom from the interaction with this j atom. */
 387             velecsum         = _mm_add_ps(velecsum,velec);
 388
 389             fscal            = felec;
 390
 391             /* Calculate temporary vectorial force */
 392             tx               = _mm_mul_ps(fscal,dx11);
 393             ty               = _mm_mul_ps(fscal,dy11);
 394             tz               = _mm_mul_ps(fscal,dz11);
 395
 396             /* Update vectorial force */
 397             fix1             = _mm_add_ps(fix1,tx);
 398             fiy1             = _mm_add_ps(fiy1,ty);
 399             fiz1             = _mm_add_ps(fiz1,tz);
 400
 401             fjx1             = _mm_add_ps(fjx1,tx);
 402             fjy1             = _mm_add_ps(fjy1,ty);
 403             fjz1             = _mm_add_ps(fjz1,tz);
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             /* COULOMB ELECTROSTATICS */
 410             velec            = _mm_mul_ps(qq12,rinv12);
 411             felec            = _mm_mul_ps(velec,rinvsq12);
 412
 413             /* Update potential sum for this i atom from the interaction with this j atom. */
 414             velecsum         = _mm_add_ps(velecsum,velec);
 415
 416             fscal            = felec;
 417
 418             /* Calculate temporary vectorial force */
 419             tx               = _mm_mul_ps(fscal,dx12);
 420             ty               = _mm_mul_ps(fscal,dy12);
 421             tz               = _mm_mul_ps(fscal,dz12);
 422
 423             /* Update vectorial force */
 424             fix1             = _mm_add_ps(fix1,tx);
 425             fiy1             = _mm_add_ps(fiy1,ty);
 426             fiz1             = _mm_add_ps(fiz1,tz);
 427
 428             fjx2             = _mm_add_ps(fjx2,tx);
 429             fjy2             = _mm_add_ps(fjy2,ty);
 430             fjz2             = _mm_add_ps(fjz2,tz);
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             /* COULOMB ELECTROSTATICS */
 437             velec            = _mm_mul_ps(qq13,rinv13);
 438             felec            = _mm_mul_ps(velec,rinvsq13);
 439
 440             /* Update potential sum for this i atom from the interaction with this j atom. */
 441             velecsum         = _mm_add_ps(velecsum,velec);
 442
 443             fscal            = felec;
 444
 445             /* Calculate temporary vectorial force */
 446             tx               = _mm_mul_ps(fscal,dx13);
 447             ty               = _mm_mul_ps(fscal,dy13);
 448             tz               = _mm_mul_ps(fscal,dz13);
 449
 450             /* Update vectorial force */
 451             fix1             = _mm_add_ps(fix1,tx);
 452             fiy1             = _mm_add_ps(fiy1,ty);
 453             fiz1             = _mm_add_ps(fiz1,tz);
 454
 455             fjx3             = _mm_add_ps(fjx3,tx);
 456             fjy3             = _mm_add_ps(fjy3,ty);
 457             fjz3             = _mm_add_ps(fjz3,tz);
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             /* COULOMB ELECTROSTATICS */
 464             velec            = _mm_mul_ps(qq21,rinv21);
 465             felec            = _mm_mul_ps(velec,rinvsq21);
 466
 467             /* Update potential sum for this i atom from the interaction with this j atom. */
 468             velecsum         = _mm_add_ps(velecsum,velec);
 469
 470             fscal            = felec;
 471
 472             /* Calculate temporary vectorial force */
 473             tx               = _mm_mul_ps(fscal,dx21);
 474             ty               = _mm_mul_ps(fscal,dy21);
 475             tz               = _mm_mul_ps(fscal,dz21);
 476
 477             /* Update vectorial force */
 478             fix2             = _mm_add_ps(fix2,tx);
 479             fiy2             = _mm_add_ps(fiy2,ty);
 480             fiz2             = _mm_add_ps(fiz2,tz);
 481
 482             fjx1             = _mm_add_ps(fjx1,tx);
 483             fjy1             = _mm_add_ps(fjy1,ty);
 484             fjz1             = _mm_add_ps(fjz1,tz);
 485
 486             /**************************
 487              * CALCULATE INTERACTIONS *
 488              **************************/
 489
 490             /* COULOMB ELECTROSTATICS */
 491             velec            = _mm_mul_ps(qq22,rinv22);
 492             felec            = _mm_mul_ps(velec,rinvsq22);
 493
 494             /* Update potential sum for this i atom from the interaction with this j atom. */
 495             velecsum         = _mm_add_ps(velecsum,velec);
 496
 497             fscal            = felec;
 498
 499             /* Calculate temporary vectorial force */
 500             tx               = _mm_mul_ps(fscal,dx22);
 501             ty               = _mm_mul_ps(fscal,dy22);
 502             tz               = _mm_mul_ps(fscal,dz22);
 503
 504             /* Update vectorial force */
 505             fix2             = _mm_add_ps(fix2,tx);
 506             fiy2             = _mm_add_ps(fiy2,ty);
 507             fiz2             = _mm_add_ps(fiz2,tz);
 508
 509             fjx2             = _mm_add_ps(fjx2,tx);
 510             fjy2             = _mm_add_ps(fjy2,ty);
 511             fjz2             = _mm_add_ps(fjz2,tz);
 512
 513             /**************************
 514              * CALCULATE INTERACTIONS *
 515              **************************/
 516
 517             /* COULOMB ELECTROSTATICS */
 518             velec            = _mm_mul_ps(qq23,rinv23);
 519             felec            = _mm_mul_ps(velec,rinvsq23);
 520
 521             /* Update potential sum for this i atom from the interaction with this j atom. */
 522             velecsum         = _mm_add_ps(velecsum,velec);
 523
 524             fscal            = felec;
 525
 526             /* Calculate temporary vectorial force */
 527             tx               = _mm_mul_ps(fscal,dx23);
 528             ty               = _mm_mul_ps(fscal,dy23);
 529             tz               = _mm_mul_ps(fscal,dz23);
 530
 531             /* Update vectorial force */
 532             fix2             = _mm_add_ps(fix2,tx);
 533             fiy2             = _mm_add_ps(fiy2,ty);
 534             fiz2             = _mm_add_ps(fiz2,tz);
 535
 536             fjx3             = _mm_add_ps(fjx3,tx);
 537             fjy3             = _mm_add_ps(fjy3,ty);
 538             fjz3             = _mm_add_ps(fjz3,tz);
 539
 540             /**************************
 541              * CALCULATE INTERACTIONS *
 542              **************************/
 543
 544             /* COULOMB ELECTROSTATICS */
 545             velec            = _mm_mul_ps(qq31,rinv31);
 546             felec            = _mm_mul_ps(velec,rinvsq31);
 547
 548             /* Update potential sum for this i atom from the interaction with this j atom. */
 549             velecsum         = _mm_add_ps(velecsum,velec);
 550
 551             fscal            = felec;
 552
 553             /* Calculate temporary vectorial force */
 554             tx               = _mm_mul_ps(fscal,dx31);
 555             ty               = _mm_mul_ps(fscal,dy31);
 556             tz               = _mm_mul_ps(fscal,dz31);
 557
 558             /* Update vectorial force */
 559             fix3             = _mm_add_ps(fix3,tx);
 560             fiy3             = _mm_add_ps(fiy3,ty);
 561             fiz3             = _mm_add_ps(fiz3,tz);
 562
 563             fjx1             = _mm_add_ps(fjx1,tx);
 564             fjy1             = _mm_add_ps(fjy1,ty);
 565             fjz1             = _mm_add_ps(fjz1,tz);
 566
 567             /**************************
 568              * CALCULATE INTERACTIONS *
 569              **************************/
 570
 571             /* COULOMB ELECTROSTATICS */
 572             velec            = _mm_mul_ps(qq32,rinv32);
 573             felec            = _mm_mul_ps(velec,rinvsq32);
 574
 575             /* Update potential sum for this i atom from the interaction with this j atom. */
 576             velecsum         = _mm_add_ps(velecsum,velec);
 577
 578             fscal            = felec;
 579
 580             /* Calculate temporary vectorial force */
 581             tx               = _mm_mul_ps(fscal,dx32);
 582             ty               = _mm_mul_ps(fscal,dy32);
 583             tz               = _mm_mul_ps(fscal,dz32);
 584
 585             /* Update vectorial force */
 586             fix3             = _mm_add_ps(fix3,tx);
 587             fiy3             = _mm_add_ps(fiy3,ty);
 588             fiz3             = _mm_add_ps(fiz3,tz);
 589
 590             fjx2             = _mm_add_ps(fjx2,tx);
 591             fjy2             = _mm_add_ps(fjy2,ty);
 592             fjz2             = _mm_add_ps(fjz2,tz);
 593
 594             /**************************
 595              * CALCULATE INTERACTIONS *
 596              **************************/
 597
 598             /* COULOMB ELECTROSTATICS */
 599             velec            = _mm_mul_ps(qq33,rinv33);
 600             felec            = _mm_mul_ps(velec,rinvsq33);
 601
 602             /* Update potential sum for this i atom from the interaction with this j atom. */
 603             velecsum         = _mm_add_ps(velecsum,velec);
 604
 605             fscal            = felec;
 606
 607             /* Calculate temporary vectorial force */
 608             tx               = _mm_mul_ps(fscal,dx33);
 609             ty               = _mm_mul_ps(fscal,dy33);
 610             tz               = _mm_mul_ps(fscal,dz33);
 611
 612             /* Update vectorial force */
 613             fix3             = _mm_add_ps(fix3,tx);
 614             fiy3             = _mm_add_ps(fiy3,ty);
 615             fiz3             = _mm_add_ps(fiz3,tz);
 616
 617             fjx3             = _mm_add_ps(fjx3,tx);
 618             fjy3             = _mm_add_ps(fjy3,ty);
 619             fjz3             = _mm_add_ps(fjz3,tz);
 620
 621             fjptrA             = f+j_coord_offsetA;
 622             fjptrB             = f+j_coord_offsetB;
 623             fjptrC             = f+j_coord_offsetC;
 624             fjptrD             = f+j_coord_offsetD;
 625
 626             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 627                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 628                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 629
 630             /* Inner loop uses 311 flops */
 631         }
 632
 633         if(jidx<j_index_end)
 634         {
 635
 636             /* Get j neighbor index, and coordinate index */
 637             jnrlistA         = jjnr[jidx];
 638             jnrlistB         = jjnr[jidx+1];
 639             jnrlistC         = jjnr[jidx+2];
 640             jnrlistD         = jjnr[jidx+3];
 641             /* Sign of each element will be negative for non-real atoms.
 642              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 643              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 644              */
 645             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 646             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 647             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 648             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 649             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 650             j_coord_offsetA  = DIM*jnrA;
 651             j_coord_offsetB  = DIM*jnrB;
 652             j_coord_offsetC  = DIM*jnrC;
 653             j_coord_offsetD  = DIM*jnrD;
 654
 655             /* load j atom coordinates */
 656             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 657                                               x+j_coord_offsetC,x+j_coord_offsetD,
 658                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 659                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 660
 661             /* Calculate displacement vector */
 662             dx00             = _mm_sub_ps(ix0,jx0);
 663             dy00             = _mm_sub_ps(iy0,jy0);
 664             dz00             = _mm_sub_ps(iz0,jz0);
 665             dx11             = _mm_sub_ps(ix1,jx1);
 666             dy11             = _mm_sub_ps(iy1,jy1);
 667             dz11             = _mm_sub_ps(iz1,jz1);
 668             dx12             = _mm_sub_ps(ix1,jx2);
 669             dy12             = _mm_sub_ps(iy1,jy2);
 670             dz12             = _mm_sub_ps(iz1,jz2);
 671             dx13             = _mm_sub_ps(ix1,jx3);
 672             dy13             = _mm_sub_ps(iy1,jy3);
 673             dz13             = _mm_sub_ps(iz1,jz3);
 674             dx21             = _mm_sub_ps(ix2,jx1);
 675             dy21             = _mm_sub_ps(iy2,jy1);
 676             dz21             = _mm_sub_ps(iz2,jz1);
 677             dx22             = _mm_sub_ps(ix2,jx2);
 678             dy22             = _mm_sub_ps(iy2,jy2);
 679             dz22             = _mm_sub_ps(iz2,jz2);
 680             dx23             = _mm_sub_ps(ix2,jx3);
 681             dy23             = _mm_sub_ps(iy2,jy3);
 682             dz23             = _mm_sub_ps(iz2,jz3);
 683             dx31             = _mm_sub_ps(ix3,jx1);
 684             dy31             = _mm_sub_ps(iy3,jy1);
 685             dz31             = _mm_sub_ps(iz3,jz1);
 686             dx32             = _mm_sub_ps(ix3,jx2);
 687             dy32             = _mm_sub_ps(iy3,jy2);
 688             dz32             = _mm_sub_ps(iz3,jz2);
 689             dx33             = _mm_sub_ps(ix3,jx3);
 690             dy33             = _mm_sub_ps(iy3,jy3);
 691             dz33             = _mm_sub_ps(iz3,jz3);
 692
 693             /* Calculate squared distance and things based on it */
 694             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 695             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 696             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 697             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 698             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 699             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 700             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 701             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 702             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 703             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 704
 705             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 706             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 707             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 708             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 709             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 710             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 711             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 712             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 713             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 714             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 715
 716             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 717             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 718             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 719             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 720             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 721             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 722             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 723             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 724             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 725
 726             fjx0             = _mm_setzero_ps();
 727             fjy0             = _mm_setzero_ps();
 728             fjz0             = _mm_setzero_ps();
 729             fjx1             = _mm_setzero_ps();
 730             fjy1             = _mm_setzero_ps();
 731             fjz1             = _mm_setzero_ps();
 732             fjx2             = _mm_setzero_ps();
 733             fjy2             = _mm_setzero_ps();
 734             fjz2             = _mm_setzero_ps();
 735             fjx3             = _mm_setzero_ps();
 736             fjy3             = _mm_setzero_ps();
 737             fjz3             = _mm_setzero_ps();
 738
 739             /**************************
 740              * CALCULATE INTERACTIONS *
 741              **************************/
 742
 743             r00              = _mm_mul_ps(rsq00,rinv00);
 744             r00              = _mm_andnot_ps(dummy_mask,r00);
 745
 746             /* Calculate table index by multiplying r with table scale and truncate to integer */
 747             rt               = _mm_mul_ps(r00,vftabscale);
 748             vfitab           = _mm_cvttps_epi32(rt);
 749             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 750             vfitab           = _mm_slli_epi32(vfitab,3);
 751
 752             /* CUBIC SPLINE TABLE DISPERSION */
 753             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 754             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 755             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 756             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 757             _MM_TRANSPOSE4_PS(Y,F,G,H);
 758             Heps             = _mm_mul_ps(vfeps,H);
 759             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 760             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 761             vvdw6            = _mm_mul_ps(c6_00,VV);
 762             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 763             fvdw6            = _mm_mul_ps(c6_00,FF);
 764
 765             /* CUBIC SPLINE TABLE REPULSION */
 766             vfitab           = _mm_add_epi32(vfitab,ifour);
 767             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 768             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 769             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 770             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 771             _MM_TRANSPOSE4_PS(Y,F,G,H);
 772             Heps             = _mm_mul_ps(vfeps,H);
 773             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 774             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 775             vvdw12           = _mm_mul_ps(c12_00,VV);
 776             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 777             fvdw12           = _mm_mul_ps(c12_00,FF);
 778             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 779             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 780
 781             /* Update potential sum for this i atom from the interaction with this j atom. */
 782             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 783             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 784
 785             fscal            = fvdw;
 786
 787             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 788
 789             /* Calculate temporary vectorial force */
 790             tx               = _mm_mul_ps(fscal,dx00);
 791             ty               = _mm_mul_ps(fscal,dy00);
 792             tz               = _mm_mul_ps(fscal,dz00);
 793
 794             /* Update vectorial force */
 795             fix0             = _mm_add_ps(fix0,tx);
 796             fiy0             = _mm_add_ps(fiy0,ty);
 797             fiz0             = _mm_add_ps(fiz0,tz);
 798
 799             fjx0             = _mm_add_ps(fjx0,tx);
 800             fjy0             = _mm_add_ps(fjy0,ty);
 801             fjz0             = _mm_add_ps(fjz0,tz);
 802
 803             /**************************
 804              * CALCULATE INTERACTIONS *
 805              **************************/
 806
 807             /* COULOMB ELECTROSTATICS */
 808             velec            = _mm_mul_ps(qq11,rinv11);
 809             felec            = _mm_mul_ps(velec,rinvsq11);
 810
 811             /* Update potential sum for this i atom from the interaction with this j atom. */
 812             velec            = _mm_andnot_ps(dummy_mask,velec);
 813             velecsum         = _mm_add_ps(velecsum,velec);
 814
 815             fscal            = felec;
 816
 817             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 818
 819             /* Calculate temporary vectorial force */
 820             tx               = _mm_mul_ps(fscal,dx11);
 821             ty               = _mm_mul_ps(fscal,dy11);
 822             tz               = _mm_mul_ps(fscal,dz11);
 823
 824             /* Update vectorial force */
 825             fix1             = _mm_add_ps(fix1,tx);
 826             fiy1             = _mm_add_ps(fiy1,ty);
 827             fiz1             = _mm_add_ps(fiz1,tz);
 828
 829             fjx1             = _mm_add_ps(fjx1,tx);
 830             fjy1             = _mm_add_ps(fjy1,ty);
 831             fjz1             = _mm_add_ps(fjz1,tz);
 832
 833             /**************************
 834              * CALCULATE INTERACTIONS *
 835              **************************/
 836
 837             /* COULOMB ELECTROSTATICS */
 838             velec            = _mm_mul_ps(qq12,rinv12);
 839             felec            = _mm_mul_ps(velec,rinvsq12);
 840
 841             /* Update potential sum for this i atom from the interaction with this j atom. */
 842             velec            = _mm_andnot_ps(dummy_mask,velec);
 843             velecsum         = _mm_add_ps(velecsum,velec);
 844
 845             fscal            = felec;
 846
 847             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 848
 849             /* Calculate temporary vectorial force */
 850             tx               = _mm_mul_ps(fscal,dx12);
 851             ty               = _mm_mul_ps(fscal,dy12);
 852             tz               = _mm_mul_ps(fscal,dz12);
 853
 854             /* Update vectorial force */
 855             fix1             = _mm_add_ps(fix1,tx);
 856             fiy1             = _mm_add_ps(fiy1,ty);
 857             fiz1             = _mm_add_ps(fiz1,tz);
 858
 859             fjx2             = _mm_add_ps(fjx2,tx);
 860             fjy2             = _mm_add_ps(fjy2,ty);
 861             fjz2             = _mm_add_ps(fjz2,tz);
 862
 863             /**************************
 864              * CALCULATE INTERACTIONS *
 865              **************************/
 866
 867             /* COULOMB ELECTROSTATICS */
 868             velec            = _mm_mul_ps(qq13,rinv13);
 869             felec            = _mm_mul_ps(velec,rinvsq13);
 870
 871             /* Update potential sum for this i atom from the interaction with this j atom. */
 872             velec            = _mm_andnot_ps(dummy_mask,velec);
 873             velecsum         = _mm_add_ps(velecsum,velec);
 874
 875             fscal            = felec;
 876
 877             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 878
 879             /* Calculate temporary vectorial force */
 880             tx               = _mm_mul_ps(fscal,dx13);
 881             ty               = _mm_mul_ps(fscal,dy13);
 882             tz               = _mm_mul_ps(fscal,dz13);
 883
 884             /* Update vectorial force */
 885             fix1             = _mm_add_ps(fix1,tx);
 886             fiy1             = _mm_add_ps(fiy1,ty);
 887             fiz1             = _mm_add_ps(fiz1,tz);
 888
 889             fjx3             = _mm_add_ps(fjx3,tx);
 890             fjy3             = _mm_add_ps(fjy3,ty);
 891             fjz3             = _mm_add_ps(fjz3,tz);
 892
 893             /**************************
 894              * CALCULATE INTERACTIONS *
 895              **************************/
 896
 897             /* COULOMB ELECTROSTATICS */
 898             velec            = _mm_mul_ps(qq21,rinv21);
 899             felec            = _mm_mul_ps(velec,rinvsq21);
 900
 901             /* Update potential sum for this i atom from the interaction with this j atom. */
 902             velec            = _mm_andnot_ps(dummy_mask,velec);
 903             velecsum         = _mm_add_ps(velecsum,velec);
 904
 905             fscal            = felec;
 906
 907             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 908
 909             /* Calculate temporary vectorial force */
 910             tx               = _mm_mul_ps(fscal,dx21);
 911             ty               = _mm_mul_ps(fscal,dy21);
 912             tz               = _mm_mul_ps(fscal,dz21);
 913
 914             /* Update vectorial force */
 915             fix2             = _mm_add_ps(fix2,tx);
 916             fiy2             = _mm_add_ps(fiy2,ty);
 917             fiz2             = _mm_add_ps(fiz2,tz);
 918
 919             fjx1             = _mm_add_ps(fjx1,tx);
 920             fjy1             = _mm_add_ps(fjy1,ty);
 921             fjz1             = _mm_add_ps(fjz1,tz);
 922
 923             /**************************
 924              * CALCULATE INTERACTIONS *
 925              **************************/
 926
 927             /* COULOMB ELECTROSTATICS */
 928             velec            = _mm_mul_ps(qq22,rinv22);
 929             felec            = _mm_mul_ps(velec,rinvsq22);
 930
 931             /* Update potential sum for this i atom from the interaction with this j atom. */
 932             velec            = _mm_andnot_ps(dummy_mask,velec);
 933             velecsum         = _mm_add_ps(velecsum,velec);
 934
 935             fscal            = felec;
 936
 937             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 938
 939             /* Calculate temporary vectorial force */
 940             tx               = _mm_mul_ps(fscal,dx22);
 941             ty               = _mm_mul_ps(fscal,dy22);
 942             tz               = _mm_mul_ps(fscal,dz22);
 943
 944             /* Update vectorial force */
 945             fix2             = _mm_add_ps(fix2,tx);
 946             fiy2             = _mm_add_ps(fiy2,ty);
 947             fiz2             = _mm_add_ps(fiz2,tz);
 948
 949             fjx2             = _mm_add_ps(fjx2,tx);
 950             fjy2             = _mm_add_ps(fjy2,ty);
 951             fjz2             = _mm_add_ps(fjz2,tz);
 952
 953             /**************************
 954              * CALCULATE INTERACTIONS *
 955              **************************/
 956
 957             /* COULOMB ELECTROSTATICS */
 958             velec            = _mm_mul_ps(qq23,rinv23);
 959             felec            = _mm_mul_ps(velec,rinvsq23);
 960
 961             /* Update potential sum for this i atom from the interaction with this j atom. */
 962             velec            = _mm_andnot_ps(dummy_mask,velec);
 963             velecsum         = _mm_add_ps(velecsum,velec);
 964
 965             fscal            = felec;
 966
 967             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 968
 969             /* Calculate temporary vectorial force */
 970             tx               = _mm_mul_ps(fscal,dx23);
 971             ty               = _mm_mul_ps(fscal,dy23);
 972             tz               = _mm_mul_ps(fscal,dz23);
 973
 974             /* Update vectorial force */
 975             fix2             = _mm_add_ps(fix2,tx);
 976             fiy2             = _mm_add_ps(fiy2,ty);
 977             fiz2             = _mm_add_ps(fiz2,tz);
 978
 979             fjx3             = _mm_add_ps(fjx3,tx);
 980             fjy3             = _mm_add_ps(fjy3,ty);
 981             fjz3             = _mm_add_ps(fjz3,tz);
 982
 983             /**************************
 984              * CALCULATE INTERACTIONS *
 985              **************************/
 986
 987             /* COULOMB ELECTROSTATICS */
 988             velec            = _mm_mul_ps(qq31,rinv31);
 989             felec            = _mm_mul_ps(velec,rinvsq31);
 990
 991             /* Update potential sum for this i atom from the interaction with this j atom. */
 992             velec            = _mm_andnot_ps(dummy_mask,velec);
 993             velecsum         = _mm_add_ps(velecsum,velec);
 994
 995             fscal            = felec;
 996
 997             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = _mm_mul_ps(fscal,dx31);
1001             ty               = _mm_mul_ps(fscal,dy31);
1002             tz               = _mm_mul_ps(fscal,dz31);
1003
1004             /* Update vectorial force */
1005             fix3             = _mm_add_ps(fix3,tx);
1006             fiy3             = _mm_add_ps(fiy3,ty);
1007             fiz3             = _mm_add_ps(fiz3,tz);
1008
1009             fjx1             = _mm_add_ps(fjx1,tx);
1010             fjy1             = _mm_add_ps(fjy1,ty);
1011             fjz1             = _mm_add_ps(fjz1,tz);
1012
1013             /**************************
1014              * CALCULATE INTERACTIONS *
1015              **************************/
1016
1017             /* COULOMB ELECTROSTATICS */
1018             velec            = _mm_mul_ps(qq32,rinv32);
1019             felec            = _mm_mul_ps(velec,rinvsq32);
1020
1021             /* Update potential sum for this i atom from the interaction with this j atom. */
1022             velec            = _mm_andnot_ps(dummy_mask,velec);
1023             velecsum         = _mm_add_ps(velecsum,velec);
1024
1025             fscal            = felec;
1026
1027             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1028
1029             /* Calculate temporary vectorial force */
1030             tx               = _mm_mul_ps(fscal,dx32);
1031             ty               = _mm_mul_ps(fscal,dy32);
1032             tz               = _mm_mul_ps(fscal,dz32);
1033
1034             /* Update vectorial force */
1035             fix3             = _mm_add_ps(fix3,tx);
1036             fiy3             = _mm_add_ps(fiy3,ty);
1037             fiz3             = _mm_add_ps(fiz3,tz);
1038
1039             fjx2             = _mm_add_ps(fjx2,tx);
1040             fjy2             = _mm_add_ps(fjy2,ty);
1041             fjz2             = _mm_add_ps(fjz2,tz);
1042
1043             /**************************
1044              * CALCULATE INTERACTIONS *
1045              **************************/
1046
1047             /* COULOMB ELECTROSTATICS */
1048             velec            = _mm_mul_ps(qq33,rinv33);
1049             felec            = _mm_mul_ps(velec,rinvsq33);
1050
1051             /* Update potential sum for this i atom from the interaction with this j atom. */
1052             velec            = _mm_andnot_ps(dummy_mask,velec);
1053             velecsum         = _mm_add_ps(velecsum,velec);
1054
1055             fscal            = felec;
1056
1057             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1058
1059             /* Calculate temporary vectorial force */
1060             tx               = _mm_mul_ps(fscal,dx33);
1061             ty               = _mm_mul_ps(fscal,dy33);
1062             tz               = _mm_mul_ps(fscal,dz33);
1063
1064             /* Update vectorial force */
1065             fix3             = _mm_add_ps(fix3,tx);
1066             fiy3             = _mm_add_ps(fiy3,ty);
1067             fiz3             = _mm_add_ps(fiz3,tz);
1068
1069             fjx3             = _mm_add_ps(fjx3,tx);
1070             fjy3             = _mm_add_ps(fjy3,ty);
1071             fjz3             = _mm_add_ps(fjz3,tz);
1072
1073             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1074             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1075             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1076             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1077
1078             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1079                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1080                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1081
1082             /* Inner loop uses 312 flops */
1083         }
1084
1085         /* End of innermost loop */
1086
1087         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1088                                               f+i_coord_offset,fshift+i_shift_offset);
1089
1090         ggid                        = gid[iidx];
1091         /* Update potential energies */
1092         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1093         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1094
1095         /* Increment number of inner iterations */
1096         inneriter                  += j_index_end - j_index_start;
1097
1098         /* Outer loop uses 26 flops */
1099     }
1100
1101     /* Increment number of outer iterations */
1102     outeriter        += nri;
1103
1104     /* Update outer/inner flops */
1105
1106     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*312);
1107 }
1108 /*
1109  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse4_1_single
1110  * Electrostatics interaction: Coulomb
1111  * VdW interaction:            CubicSplineTable
1112  * Geometry:                   Water4-Water4
1113  * Calculate force/pot:        Force
1114  */
1115 void
1116 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse4_1_single
1117                     (t_nblist                    * gmx_restrict       nlist,
1118                      rvec                        * gmx_restrict          xx,
1119                      rvec                        * gmx_restrict          ff,
1120                      t_forcerec                  * gmx_restrict          fr,
1121                      t_mdatoms                   * gmx_restrict     mdatoms,
1122                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1123                      t_nrnb                      * gmx_restrict        nrnb)
1124 {
1125     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1126      * just 0 for non-waters.
1127      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1128      * jnr indices corresponding to data put in the four positions in the SIMD register.
1129      */
1130     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1131     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1132     int              jnrA,jnrB,jnrC,jnrD;
1133     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1134     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1135     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1136     real             rcutoff_scalar;
1137     real             *shiftvec,*fshift,*x,*f;
1138     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1139     real             scratch[4*DIM];
1140     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1141     int              vdwioffset0;
1142     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1143     int              vdwioffset1;
1144     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1145     int              vdwioffset2;
1146     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1147     int              vdwioffset3;
1148     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1149     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1150     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1151     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1152     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1153     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1154     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1155     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1156     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1157     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1158     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1159     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1160     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1161     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1162     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1163     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1164     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1165     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1166     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1167     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1168     real             *charge;
1169     int              nvdwtype;
1170     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1171     int              *vdwtype;
1172     real             *vdwparam;
1173     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1174     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1175     __m128i          vfitab;
1176     __m128i          ifour       = _mm_set1_epi32(4);
1177     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1178     real             *vftab;
1179     __m128           dummy_mask,cutoff_mask;
1180     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1181     __m128           one     = _mm_set1_ps(1.0);
1182     __m128           two     = _mm_set1_ps(2.0);
1183     x                = xx[0];
1184     f                = ff[0];
1185
1186     nri              = nlist->nri;
1187     iinr             = nlist->iinr;
1188     jindex           = nlist->jindex;
1189     jjnr             = nlist->jjnr;
1190     shiftidx         = nlist->shift;
1191     gid              = nlist->gid;
1192     shiftvec         = fr->shift_vec[0];
1193     fshift           = fr->fshift[0];
1194     facel            = _mm_set1_ps(fr->epsfac);
1195     charge           = mdatoms->chargeA;
1196     nvdwtype         = fr->ntype;
1197     vdwparam         = fr->nbfp;
1198     vdwtype          = mdatoms->typeA;
1199
1200     vftab            = kernel_data->table_vdw->data;
1201     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1202
1203     /* Setup water-specific parameters */
1204     inr              = nlist->iinr[0];
1205     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1206     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1207     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1208     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1209
1210     jq1              = _mm_set1_ps(charge[inr+1]);
1211     jq2              = _mm_set1_ps(charge[inr+2]);
1212     jq3              = _mm_set1_ps(charge[inr+3]);
1213     vdwjidx0A        = 2*vdwtype[inr+0];
1214     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1215     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1216     qq11             = _mm_mul_ps(iq1,jq1);
1217     qq12             = _mm_mul_ps(iq1,jq2);
1218     qq13             = _mm_mul_ps(iq1,jq3);
1219     qq21             = _mm_mul_ps(iq2,jq1);
1220     qq22             = _mm_mul_ps(iq2,jq2);
1221     qq23             = _mm_mul_ps(iq2,jq3);
1222     qq31             = _mm_mul_ps(iq3,jq1);
1223     qq32             = _mm_mul_ps(iq3,jq2);
1224     qq33             = _mm_mul_ps(iq3,jq3);
1225
1226     /* Avoid stupid compiler warnings */
1227     jnrA = jnrB = jnrC = jnrD = 0;
1228     j_coord_offsetA = 0;
1229     j_coord_offsetB = 0;
1230     j_coord_offsetC = 0;
1231     j_coord_offsetD = 0;
1232
1233     outeriter        = 0;
1234     inneriter        = 0;
1235
1236     for(iidx=0;iidx<4*DIM;iidx++)
1237     {
1238         scratch[iidx] = 0.0;
1239     }
1240
1241     /* Start outer loop over neighborlists */
1242     for(iidx=0; iidx<nri; iidx++)
1243     {
1244         /* Load shift vector for this list */
1245         i_shift_offset   = DIM*shiftidx[iidx];
1246
1247         /* Load limits for loop over neighbors */
1248         j_index_start    = jindex[iidx];
1249         j_index_end      = jindex[iidx+1];
1250
1251         /* Get outer coordinate index */
1252         inr              = iinr[iidx];
1253         i_coord_offset   = DIM*inr;
1254
1255         /* Load i particle coords and add shift vector */
1256         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1257                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1258
1259         fix0             = _mm_setzero_ps();
1260         fiy0             = _mm_setzero_ps();
1261         fiz0             = _mm_setzero_ps();
1262         fix1             = _mm_setzero_ps();
1263         fiy1             = _mm_setzero_ps();
1264         fiz1             = _mm_setzero_ps();
1265         fix2             = _mm_setzero_ps();
1266         fiy2             = _mm_setzero_ps();
1267         fiz2             = _mm_setzero_ps();
1268         fix3             = _mm_setzero_ps();
1269         fiy3             = _mm_setzero_ps();
1270         fiz3             = _mm_setzero_ps();
1271
1272         /* Start inner kernel loop */
1273         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1274         {
1275
1276             /* Get j neighbor index, and coordinate index */
1277             jnrA             = jjnr[jidx];
1278             jnrB             = jjnr[jidx+1];
1279             jnrC             = jjnr[jidx+2];
1280             jnrD             = jjnr[jidx+3];
1281             j_coord_offsetA  = DIM*jnrA;
1282             j_coord_offsetB  = DIM*jnrB;
1283             j_coord_offsetC  = DIM*jnrC;
1284             j_coord_offsetD  = DIM*jnrD;
1285
1286             /* load j atom coordinates */
1287             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1288                                               x+j_coord_offsetC,x+j_coord_offsetD,
1289                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1290                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1291
1292             /* Calculate displacement vector */
1293             dx00             = _mm_sub_ps(ix0,jx0);
1294             dy00             = _mm_sub_ps(iy0,jy0);
1295             dz00             = _mm_sub_ps(iz0,jz0);
1296             dx11             = _mm_sub_ps(ix1,jx1);
1297             dy11             = _mm_sub_ps(iy1,jy1);
1298             dz11             = _mm_sub_ps(iz1,jz1);
1299             dx12             = _mm_sub_ps(ix1,jx2);
1300             dy12             = _mm_sub_ps(iy1,jy2);
1301             dz12             = _mm_sub_ps(iz1,jz2);
1302             dx13             = _mm_sub_ps(ix1,jx3);
1303             dy13             = _mm_sub_ps(iy1,jy3);
1304             dz13             = _mm_sub_ps(iz1,jz3);
1305             dx21             = _mm_sub_ps(ix2,jx1);
1306             dy21             = _mm_sub_ps(iy2,jy1);
1307             dz21             = _mm_sub_ps(iz2,jz1);
1308             dx22             = _mm_sub_ps(ix2,jx2);
1309             dy22             = _mm_sub_ps(iy2,jy2);
1310             dz22             = _mm_sub_ps(iz2,jz2);
1311             dx23             = _mm_sub_ps(ix2,jx3);
1312             dy23             = _mm_sub_ps(iy2,jy3);
1313             dz23             = _mm_sub_ps(iz2,jz3);
1314             dx31             = _mm_sub_ps(ix3,jx1);
1315             dy31             = _mm_sub_ps(iy3,jy1);
1316             dz31             = _mm_sub_ps(iz3,jz1);
1317             dx32             = _mm_sub_ps(ix3,jx2);
1318             dy32             = _mm_sub_ps(iy3,jy2);
1319             dz32             = _mm_sub_ps(iz3,jz2);
1320             dx33             = _mm_sub_ps(ix3,jx3);
1321             dy33             = _mm_sub_ps(iy3,jy3);
1322             dz33             = _mm_sub_ps(iz3,jz3);
1323
1324             /* Calculate squared distance and things based on it */
1325             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1326             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1327             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1328             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1329             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1330             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1331             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1332             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1333             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1334             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1335
1336             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1337             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1338             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1339             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1340             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1341             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1342             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1343             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1344             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1345             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1346
1347             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1348             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1349             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1350             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1351             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1352             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1353             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1354             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1355             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1356
1357             fjx0             = _mm_setzero_ps();
1358             fjy0             = _mm_setzero_ps();
1359             fjz0             = _mm_setzero_ps();
1360             fjx1             = _mm_setzero_ps();
1361             fjy1             = _mm_setzero_ps();
1362             fjz1             = _mm_setzero_ps();
1363             fjx2             = _mm_setzero_ps();
1364             fjy2             = _mm_setzero_ps();
1365             fjz2             = _mm_setzero_ps();
1366             fjx3             = _mm_setzero_ps();
1367             fjy3             = _mm_setzero_ps();
1368             fjz3             = _mm_setzero_ps();
1369
1370             /**************************
1371              * CALCULATE INTERACTIONS *
1372              **************************/
1373
1374             r00              = _mm_mul_ps(rsq00,rinv00);
1375
1376             /* Calculate table index by multiplying r with table scale and truncate to integer */
1377             rt               = _mm_mul_ps(r00,vftabscale);
1378             vfitab           = _mm_cvttps_epi32(rt);
1379             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1380             vfitab           = _mm_slli_epi32(vfitab,3);
1381
1382             /* CUBIC SPLINE TABLE DISPERSION */
1383             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1384             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1385             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1386             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1387             _MM_TRANSPOSE4_PS(Y,F,G,H);
1388             Heps             = _mm_mul_ps(vfeps,H);
1389             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1390             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1391             fvdw6            = _mm_mul_ps(c6_00,FF);
1392
1393             /* CUBIC SPLINE TABLE REPULSION */
1394             vfitab           = _mm_add_epi32(vfitab,ifour);
1395             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1396             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1397             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1398             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1399             _MM_TRANSPOSE4_PS(Y,F,G,H);
1400             Heps             = _mm_mul_ps(vfeps,H);
1401             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1402             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1403             fvdw12           = _mm_mul_ps(c12_00,FF);
1404             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1405
1406             fscal            = fvdw;
1407
1408             /* Calculate temporary vectorial force */
1409             tx               = _mm_mul_ps(fscal,dx00);
1410             ty               = _mm_mul_ps(fscal,dy00);
1411             tz               = _mm_mul_ps(fscal,dz00);
1412
1413             /* Update vectorial force */
1414             fix0             = _mm_add_ps(fix0,tx);
1415             fiy0             = _mm_add_ps(fiy0,ty);
1416             fiz0             = _mm_add_ps(fiz0,tz);
1417
1418             fjx0             = _mm_add_ps(fjx0,tx);
1419             fjy0             = _mm_add_ps(fjy0,ty);
1420             fjz0             = _mm_add_ps(fjz0,tz);
1421
1422             /**************************
1423              * CALCULATE INTERACTIONS *
1424              **************************/
1425
1426             /* COULOMB ELECTROSTATICS */
1427             velec            = _mm_mul_ps(qq11,rinv11);
1428             felec            = _mm_mul_ps(velec,rinvsq11);
1429
1430             fscal            = felec;
1431
1432             /* Calculate temporary vectorial force */
1433             tx               = _mm_mul_ps(fscal,dx11);
1434             ty               = _mm_mul_ps(fscal,dy11);
1435             tz               = _mm_mul_ps(fscal,dz11);
1436
1437             /* Update vectorial force */
1438             fix1             = _mm_add_ps(fix1,tx);
1439             fiy1             = _mm_add_ps(fiy1,ty);
1440             fiz1             = _mm_add_ps(fiz1,tz);
1441
1442             fjx1             = _mm_add_ps(fjx1,tx);
1443             fjy1             = _mm_add_ps(fjy1,ty);
1444             fjz1             = _mm_add_ps(fjz1,tz);
1445
1446             /**************************
1447              * CALCULATE INTERACTIONS *
1448              **************************/
1449
1450             /* COULOMB ELECTROSTATICS */
1451             velec            = _mm_mul_ps(qq12,rinv12);
1452             felec            = _mm_mul_ps(velec,rinvsq12);
1453
1454             fscal            = felec;
1455
1456             /* Calculate temporary vectorial force */
1457             tx               = _mm_mul_ps(fscal,dx12);
1458             ty               = _mm_mul_ps(fscal,dy12);
1459             tz               = _mm_mul_ps(fscal,dz12);
1460
1461             /* Update vectorial force */
1462             fix1             = _mm_add_ps(fix1,tx);
1463             fiy1             = _mm_add_ps(fiy1,ty);
1464             fiz1             = _mm_add_ps(fiz1,tz);
1465
1466             fjx2             = _mm_add_ps(fjx2,tx);
1467             fjy2             = _mm_add_ps(fjy2,ty);
1468             fjz2             = _mm_add_ps(fjz2,tz);
1469
1470             /**************************
1471              * CALCULATE INTERACTIONS *
1472              **************************/
1473
1474             /* COULOMB ELECTROSTATICS */
1475             velec            = _mm_mul_ps(qq13,rinv13);
1476             felec            = _mm_mul_ps(velec,rinvsq13);
1477
1478             fscal            = felec;
1479
1480             /* Calculate temporary vectorial force */
1481             tx               = _mm_mul_ps(fscal,dx13);
1482             ty               = _mm_mul_ps(fscal,dy13);
1483             tz               = _mm_mul_ps(fscal,dz13);
1484
1485             /* Update vectorial force */
1486             fix1             = _mm_add_ps(fix1,tx);
1487             fiy1             = _mm_add_ps(fiy1,ty);
1488             fiz1             = _mm_add_ps(fiz1,tz);
1489
1490             fjx3             = _mm_add_ps(fjx3,tx);
1491             fjy3             = _mm_add_ps(fjy3,ty);
1492             fjz3             = _mm_add_ps(fjz3,tz);
1493
1494             /**************************
1495              * CALCULATE INTERACTIONS *
1496              **************************/
1497
1498             /* COULOMB ELECTROSTATICS */
1499             velec            = _mm_mul_ps(qq21,rinv21);
1500             felec            = _mm_mul_ps(velec,rinvsq21);
1501
1502             fscal            = felec;
1503
1504             /* Calculate temporary vectorial force */
1505             tx               = _mm_mul_ps(fscal,dx21);
1506             ty               = _mm_mul_ps(fscal,dy21);
1507             tz               = _mm_mul_ps(fscal,dz21);
1508
1509             /* Update vectorial force */
1510             fix2             = _mm_add_ps(fix2,tx);
1511             fiy2             = _mm_add_ps(fiy2,ty);
1512             fiz2             = _mm_add_ps(fiz2,tz);
1513
1514             fjx1             = _mm_add_ps(fjx1,tx);
1515             fjy1             = _mm_add_ps(fjy1,ty);
1516             fjz1             = _mm_add_ps(fjz1,tz);
1517
1518             /**************************
1519              * CALCULATE INTERACTIONS *
1520              **************************/
1521
1522             /* COULOMB ELECTROSTATICS */
1523             velec            = _mm_mul_ps(qq22,rinv22);
1524             felec            = _mm_mul_ps(velec,rinvsq22);
1525
1526             fscal            = felec;
1527
1528             /* Calculate temporary vectorial force */
1529             tx               = _mm_mul_ps(fscal,dx22);
1530             ty               = _mm_mul_ps(fscal,dy22);
1531             tz               = _mm_mul_ps(fscal,dz22);
1532
1533             /* Update vectorial force */
1534             fix2             = _mm_add_ps(fix2,tx);
1535             fiy2             = _mm_add_ps(fiy2,ty);
1536             fiz2             = _mm_add_ps(fiz2,tz);
1537
1538             fjx2             = _mm_add_ps(fjx2,tx);
1539             fjy2             = _mm_add_ps(fjy2,ty);
1540             fjz2             = _mm_add_ps(fjz2,tz);
1541
1542             /**************************
1543              * CALCULATE INTERACTIONS *
1544              **************************/
1545
1546             /* COULOMB ELECTROSTATICS */
1547             velec            = _mm_mul_ps(qq23,rinv23);
1548             felec            = _mm_mul_ps(velec,rinvsq23);
1549
1550             fscal            = felec;
1551
1552             /* Calculate temporary vectorial force */
1553             tx               = _mm_mul_ps(fscal,dx23);
1554             ty               = _mm_mul_ps(fscal,dy23);
1555             tz               = _mm_mul_ps(fscal,dz23);
1556
1557             /* Update vectorial force */
1558             fix2             = _mm_add_ps(fix2,tx);
1559             fiy2             = _mm_add_ps(fiy2,ty);
1560             fiz2             = _mm_add_ps(fiz2,tz);
1561
1562             fjx3             = _mm_add_ps(fjx3,tx);
1563             fjy3             = _mm_add_ps(fjy3,ty);
1564             fjz3             = _mm_add_ps(fjz3,tz);
1565
1566             /**************************
1567              * CALCULATE INTERACTIONS *
1568              **************************/
1569
1570             /* COULOMB ELECTROSTATICS */
1571             velec            = _mm_mul_ps(qq31,rinv31);
1572             felec            = _mm_mul_ps(velec,rinvsq31);
1573
1574             fscal            = felec;
1575
1576             /* Calculate temporary vectorial force */
1577             tx               = _mm_mul_ps(fscal,dx31);
1578             ty               = _mm_mul_ps(fscal,dy31);
1579             tz               = _mm_mul_ps(fscal,dz31);
1580
1581             /* Update vectorial force */
1582             fix3             = _mm_add_ps(fix3,tx);
1583             fiy3             = _mm_add_ps(fiy3,ty);
1584             fiz3             = _mm_add_ps(fiz3,tz);
1585
1586             fjx1             = _mm_add_ps(fjx1,tx);
1587             fjy1             = _mm_add_ps(fjy1,ty);
1588             fjz1             = _mm_add_ps(fjz1,tz);
1589
1590             /**************************
1591              * CALCULATE INTERACTIONS *
1592              **************************/
1593
1594             /* COULOMB ELECTROSTATICS */
1595             velec            = _mm_mul_ps(qq32,rinv32);
1596             felec            = _mm_mul_ps(velec,rinvsq32);
1597
1598             fscal            = felec;
1599
1600             /* Calculate temporary vectorial force */
1601             tx               = _mm_mul_ps(fscal,dx32);
1602             ty               = _mm_mul_ps(fscal,dy32);
1603             tz               = _mm_mul_ps(fscal,dz32);
1604
1605             /* Update vectorial force */
1606             fix3             = _mm_add_ps(fix3,tx);
1607             fiy3             = _mm_add_ps(fiy3,ty);
1608             fiz3             = _mm_add_ps(fiz3,tz);
1609
1610             fjx2             = _mm_add_ps(fjx2,tx);
1611             fjy2             = _mm_add_ps(fjy2,ty);
1612             fjz2             = _mm_add_ps(fjz2,tz);
1613
1614             /**************************
1615              * CALCULATE INTERACTIONS *
1616              **************************/
1617
1618             /* COULOMB ELECTROSTATICS */
1619             velec            = _mm_mul_ps(qq33,rinv33);
1620             felec            = _mm_mul_ps(velec,rinvsq33);
1621
1622             fscal            = felec;
1623
1624             /* Calculate temporary vectorial force */
1625             tx               = _mm_mul_ps(fscal,dx33);
1626             ty               = _mm_mul_ps(fscal,dy33);
1627             tz               = _mm_mul_ps(fscal,dz33);
1628
1629             /* Update vectorial force */
1630             fix3             = _mm_add_ps(fix3,tx);
1631             fiy3             = _mm_add_ps(fiy3,ty);
1632             fiz3             = _mm_add_ps(fiz3,tz);
1633
1634             fjx3             = _mm_add_ps(fjx3,tx);
1635             fjy3             = _mm_add_ps(fjy3,ty);
1636             fjz3             = _mm_add_ps(fjz3,tz);
1637
1638             fjptrA             = f+j_coord_offsetA;
1639             fjptrB             = f+j_coord_offsetB;
1640             fjptrC             = f+j_coord_offsetC;
1641             fjptrD             = f+j_coord_offsetD;
1642
1643             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1644                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1645                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1646
1647             /* Inner loop uses 294 flops */
1648         }
1649
1650         if(jidx<j_index_end)
1651         {
1652
1653             /* Get j neighbor index, and coordinate index */
1654             jnrlistA         = jjnr[jidx];
1655             jnrlistB         = jjnr[jidx+1];
1656             jnrlistC         = jjnr[jidx+2];
1657             jnrlistD         = jjnr[jidx+3];
1658             /* Sign of each element will be negative for non-real atoms.
1659              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1660              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1661              */
1662             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1663             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1664             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1665             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1666             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1667             j_coord_offsetA  = DIM*jnrA;
1668             j_coord_offsetB  = DIM*jnrB;
1669             j_coord_offsetC  = DIM*jnrC;
1670             j_coord_offsetD  = DIM*jnrD;
1671
1672             /* load j atom coordinates */
1673             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1674                                               x+j_coord_offsetC,x+j_coord_offsetD,
1675                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1676                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1677
1678             /* Calculate displacement vector */
1679             dx00             = _mm_sub_ps(ix0,jx0);
1680             dy00             = _mm_sub_ps(iy0,jy0);
1681             dz00             = _mm_sub_ps(iz0,jz0);
1682             dx11             = _mm_sub_ps(ix1,jx1);
1683             dy11             = _mm_sub_ps(iy1,jy1);
1684             dz11             = _mm_sub_ps(iz1,jz1);
1685             dx12             = _mm_sub_ps(ix1,jx2);
1686             dy12             = _mm_sub_ps(iy1,jy2);
1687             dz12             = _mm_sub_ps(iz1,jz2);
1688             dx13             = _mm_sub_ps(ix1,jx3);
1689             dy13             = _mm_sub_ps(iy1,jy3);
1690             dz13             = _mm_sub_ps(iz1,jz3);
1691             dx21             = _mm_sub_ps(ix2,jx1);
1692             dy21             = _mm_sub_ps(iy2,jy1);
1693             dz21             = _mm_sub_ps(iz2,jz1);
1694             dx22             = _mm_sub_ps(ix2,jx2);
1695             dy22             = _mm_sub_ps(iy2,jy2);
1696             dz22             = _mm_sub_ps(iz2,jz2);
1697             dx23             = _mm_sub_ps(ix2,jx3);
1698             dy23             = _mm_sub_ps(iy2,jy3);
1699             dz23             = _mm_sub_ps(iz2,jz3);
1700             dx31             = _mm_sub_ps(ix3,jx1);
1701             dy31             = _mm_sub_ps(iy3,jy1);
1702             dz31             = _mm_sub_ps(iz3,jz1);
1703             dx32             = _mm_sub_ps(ix3,jx2);
1704             dy32             = _mm_sub_ps(iy3,jy2);
1705             dz32             = _mm_sub_ps(iz3,jz2);
1706             dx33             = _mm_sub_ps(ix3,jx3);
1707             dy33             = _mm_sub_ps(iy3,jy3);
1708             dz33             = _mm_sub_ps(iz3,jz3);
1709
1710             /* Calculate squared distance and things based on it */
1711             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1712             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1713             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1714             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1715             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1716             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1717             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1718             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1719             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1720             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1721
1722             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1723             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1724             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1725             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1726             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1727             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1728             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1729             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1730             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1731             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1732
1733             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1734             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1735             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1736             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1737             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1738             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1739             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1740             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1741             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1742
1743             fjx0             = _mm_setzero_ps();
1744             fjy0             = _mm_setzero_ps();
1745             fjz0             = _mm_setzero_ps();
1746             fjx1             = _mm_setzero_ps();
1747             fjy1             = _mm_setzero_ps();
1748             fjz1             = _mm_setzero_ps();
1749             fjx2             = _mm_setzero_ps();
1750             fjy2             = _mm_setzero_ps();
1751             fjz2             = _mm_setzero_ps();
1752             fjx3             = _mm_setzero_ps();
1753             fjy3             = _mm_setzero_ps();
1754             fjz3             = _mm_setzero_ps();
1755
1756             /**************************
1757              * CALCULATE INTERACTIONS *
1758              **************************/
1759
1760             r00              = _mm_mul_ps(rsq00,rinv00);
1761             r00              = _mm_andnot_ps(dummy_mask,r00);
1762
1763             /* Calculate table index by multiplying r with table scale and truncate to integer */
1764             rt               = _mm_mul_ps(r00,vftabscale);
1765             vfitab           = _mm_cvttps_epi32(rt);
1766             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1767             vfitab           = _mm_slli_epi32(vfitab,3);
1768
1769             /* CUBIC SPLINE TABLE DISPERSION */
1770             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1771             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1772             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1773             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1774             _MM_TRANSPOSE4_PS(Y,F,G,H);
1775             Heps             = _mm_mul_ps(vfeps,H);
1776             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1777             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1778             fvdw6            = _mm_mul_ps(c6_00,FF);
1779
1780             /* CUBIC SPLINE TABLE REPULSION */
1781             vfitab           = _mm_add_epi32(vfitab,ifour);
1782             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1783             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1784             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1785             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1786             _MM_TRANSPOSE4_PS(Y,F,G,H);
1787             Heps             = _mm_mul_ps(vfeps,H);
1788             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1789             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1790             fvdw12           = _mm_mul_ps(c12_00,FF);
1791             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1792
1793             fscal            = fvdw;
1794
1795             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1796
1797             /* Calculate temporary vectorial force */
1798             tx               = _mm_mul_ps(fscal,dx00);
1799             ty               = _mm_mul_ps(fscal,dy00);
1800             tz               = _mm_mul_ps(fscal,dz00);
1801
1802             /* Update vectorial force */
1803             fix0             = _mm_add_ps(fix0,tx);
1804             fiy0             = _mm_add_ps(fiy0,ty);
1805             fiz0             = _mm_add_ps(fiz0,tz);
1806
1807             fjx0             = _mm_add_ps(fjx0,tx);
1808             fjy0             = _mm_add_ps(fjy0,ty);
1809             fjz0             = _mm_add_ps(fjz0,tz);
1810
1811             /**************************
1812              * CALCULATE INTERACTIONS *
1813              **************************/
1814
1815             /* COULOMB ELECTROSTATICS */
1816             velec            = _mm_mul_ps(qq11,rinv11);
1817             felec            = _mm_mul_ps(velec,rinvsq11);
1818
1819             fscal            = felec;
1820
1821             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1822
1823             /* Calculate temporary vectorial force */
1824             tx               = _mm_mul_ps(fscal,dx11);
1825             ty               = _mm_mul_ps(fscal,dy11);
1826             tz               = _mm_mul_ps(fscal,dz11);
1827
1828             /* Update vectorial force */
1829             fix1             = _mm_add_ps(fix1,tx);
1830             fiy1             = _mm_add_ps(fiy1,ty);
1831             fiz1             = _mm_add_ps(fiz1,tz);
1832
1833             fjx1             = _mm_add_ps(fjx1,tx);
1834             fjy1             = _mm_add_ps(fjy1,ty);
1835             fjz1             = _mm_add_ps(fjz1,tz);
1836
1837             /**************************
1838              * CALCULATE INTERACTIONS *
1839              **************************/
1840
1841             /* COULOMB ELECTROSTATICS */
1842             velec            = _mm_mul_ps(qq12,rinv12);
1843             felec            = _mm_mul_ps(velec,rinvsq12);
1844
1845             fscal            = felec;
1846
1847             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1848
1849             /* Calculate temporary vectorial force */
1850             tx               = _mm_mul_ps(fscal,dx12);
1851             ty               = _mm_mul_ps(fscal,dy12);
1852             tz               = _mm_mul_ps(fscal,dz12);
1853
1854             /* Update vectorial force */
1855             fix1             = _mm_add_ps(fix1,tx);
1856             fiy1             = _mm_add_ps(fiy1,ty);
1857             fiz1             = _mm_add_ps(fiz1,tz);
1858
1859             fjx2             = _mm_add_ps(fjx2,tx);
1860             fjy2             = _mm_add_ps(fjy2,ty);
1861             fjz2             = _mm_add_ps(fjz2,tz);
1862
1863             /**************************
1864              * CALCULATE INTERACTIONS *
1865              **************************/
1866
1867             /* COULOMB ELECTROSTATICS */
1868             velec            = _mm_mul_ps(qq13,rinv13);
1869             felec            = _mm_mul_ps(velec,rinvsq13);
1870
1871             fscal            = felec;
1872
1873             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1874
1875             /* Calculate temporary vectorial force */
1876             tx               = _mm_mul_ps(fscal,dx13);
1877             ty               = _mm_mul_ps(fscal,dy13);
1878             tz               = _mm_mul_ps(fscal,dz13);
1879
1880             /* Update vectorial force */
1881             fix1             = _mm_add_ps(fix1,tx);
1882             fiy1             = _mm_add_ps(fiy1,ty);
1883             fiz1             = _mm_add_ps(fiz1,tz);
1884
1885             fjx3             = _mm_add_ps(fjx3,tx);
1886             fjy3             = _mm_add_ps(fjy3,ty);
1887             fjz3             = _mm_add_ps(fjz3,tz);
1888
1889             /**************************
1890              * CALCULATE INTERACTIONS *
1891              **************************/
1892
1893             /* COULOMB ELECTROSTATICS */
1894             velec            = _mm_mul_ps(qq21,rinv21);
1895             felec            = _mm_mul_ps(velec,rinvsq21);
1896
1897             fscal            = felec;
1898
1899             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1900
1901             /* Calculate temporary vectorial force */
1902             tx               = _mm_mul_ps(fscal,dx21);
1903             ty               = _mm_mul_ps(fscal,dy21);
1904             tz               = _mm_mul_ps(fscal,dz21);
1905
1906             /* Update vectorial force */
1907             fix2             = _mm_add_ps(fix2,tx);
1908             fiy2             = _mm_add_ps(fiy2,ty);
1909             fiz2             = _mm_add_ps(fiz2,tz);
1910
1911             fjx1             = _mm_add_ps(fjx1,tx);
1912             fjy1             = _mm_add_ps(fjy1,ty);
1913             fjz1             = _mm_add_ps(fjz1,tz);
1914
1915             /**************************
1916              * CALCULATE INTERACTIONS *
1917              **************************/
1918
1919             /* COULOMB ELECTROSTATICS */
1920             velec            = _mm_mul_ps(qq22,rinv22);
1921             felec            = _mm_mul_ps(velec,rinvsq22);
1922
1923             fscal            = felec;
1924
1925             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1926
1927             /* Calculate temporary vectorial force */
1928             tx               = _mm_mul_ps(fscal,dx22);
1929             ty               = _mm_mul_ps(fscal,dy22);
1930             tz               = _mm_mul_ps(fscal,dz22);
1931
1932             /* Update vectorial force */
1933             fix2             = _mm_add_ps(fix2,tx);
1934             fiy2             = _mm_add_ps(fiy2,ty);
1935             fiz2             = _mm_add_ps(fiz2,tz);
1936
1937             fjx2             = _mm_add_ps(fjx2,tx);
1938             fjy2             = _mm_add_ps(fjy2,ty);
1939             fjz2             = _mm_add_ps(fjz2,tz);
1940
1941             /**************************
1942              * CALCULATE INTERACTIONS *
1943              **************************/
1944
1945             /* COULOMB ELECTROSTATICS */
1946             velec            = _mm_mul_ps(qq23,rinv23);
1947             felec            = _mm_mul_ps(velec,rinvsq23);
1948
1949             fscal            = felec;
1950
1951             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1952
1953             /* Calculate temporary vectorial force */
1954             tx               = _mm_mul_ps(fscal,dx23);
1955             ty               = _mm_mul_ps(fscal,dy23);
1956             tz               = _mm_mul_ps(fscal,dz23);
1957
1958             /* Update vectorial force */
1959             fix2             = _mm_add_ps(fix2,tx);
1960             fiy2             = _mm_add_ps(fiy2,ty);
1961             fiz2             = _mm_add_ps(fiz2,tz);
1962
1963             fjx3             = _mm_add_ps(fjx3,tx);
1964             fjy3             = _mm_add_ps(fjy3,ty);
1965             fjz3             = _mm_add_ps(fjz3,tz);
1966
1967             /**************************
1968              * CALCULATE INTERACTIONS *
1969              **************************/
1970
1971             /* COULOMB ELECTROSTATICS */
1972             velec            = _mm_mul_ps(qq31,rinv31);
1973             felec            = _mm_mul_ps(velec,rinvsq31);
1974
1975             fscal            = felec;
1976
1977             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1978
1979             /* Calculate temporary vectorial force */
1980             tx               = _mm_mul_ps(fscal,dx31);
1981             ty               = _mm_mul_ps(fscal,dy31);
1982             tz               = _mm_mul_ps(fscal,dz31);
1983
1984             /* Update vectorial force */
1985             fix3             = _mm_add_ps(fix3,tx);
1986             fiy3             = _mm_add_ps(fiy3,ty);
1987             fiz3             = _mm_add_ps(fiz3,tz);
1988
1989             fjx1             = _mm_add_ps(fjx1,tx);
1990             fjy1             = _mm_add_ps(fjy1,ty);
1991             fjz1             = _mm_add_ps(fjz1,tz);
1992
1993             /**************************
1994              * CALCULATE INTERACTIONS *
1995              **************************/
1996
1997             /* COULOMB ELECTROSTATICS */
1998             velec            = _mm_mul_ps(qq32,rinv32);
1999             felec            = _mm_mul_ps(velec,rinvsq32);
2000
2001             fscal            = felec;
2002
2003             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2004
2005             /* Calculate temporary vectorial force */
2006             tx               = _mm_mul_ps(fscal,dx32);
2007             ty               = _mm_mul_ps(fscal,dy32);
2008             tz               = _mm_mul_ps(fscal,dz32);
2009
2010             /* Update vectorial force */
2011             fix3             = _mm_add_ps(fix3,tx);
2012             fiy3             = _mm_add_ps(fiy3,ty);
2013             fiz3             = _mm_add_ps(fiz3,tz);
2014
2015             fjx2             = _mm_add_ps(fjx2,tx);
2016             fjy2             = _mm_add_ps(fjy2,ty);
2017             fjz2             = _mm_add_ps(fjz2,tz);
2018
2019             /**************************
2020              * CALCULATE INTERACTIONS *
2021              **************************/
2022
2023             /* COULOMB ELECTROSTATICS */
2024             velec            = _mm_mul_ps(qq33,rinv33);
2025             felec            = _mm_mul_ps(velec,rinvsq33);
2026
2027             fscal            = felec;
2028
2029             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2030
2031             /* Calculate temporary vectorial force */
2032             tx               = _mm_mul_ps(fscal,dx33);
2033             ty               = _mm_mul_ps(fscal,dy33);
2034             tz               = _mm_mul_ps(fscal,dz33);
2035
2036             /* Update vectorial force */
2037             fix3             = _mm_add_ps(fix3,tx);
2038             fiy3             = _mm_add_ps(fiy3,ty);
2039             fiz3             = _mm_add_ps(fiz3,tz);
2040
2041             fjx3             = _mm_add_ps(fjx3,tx);
2042             fjy3             = _mm_add_ps(fjy3,ty);
2043             fjz3             = _mm_add_ps(fjz3,tz);
2044
2045             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2046             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2047             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2048             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2049
2050             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2051                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2052                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2053
2054             /* Inner loop uses 295 flops */
2055         }
2056
2057         /* End of innermost loop */
2058
2059         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2060                                               f+i_coord_offset,fshift+i_shift_offset);
2061
2062         /* Increment number of inner iterations */
2063         inneriter                  += j_index_end - j_index_start;
2064
2065         /* Outer loop uses 24 flops */
2066     }
2067
2068     /* Increment number of outer iterations */
2069     outeriter        += nri;
2070
2071     /* Update outer/inner flops */
2072
2073     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*295);
2074 }