src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_avx_128_fma_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 avx_128_fma_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 "gmx_math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_128_fma_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_avx_128_fma_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 AVX_128, 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           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,twovfeps,vftabscale,Y,F,G,H,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 #ifdef __XOP__
 328             vfeps            = _mm_frcz_ps(rt);
 329 #else
 330             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 331 #endif
 332             twovfeps         = _mm_add_ps(vfeps,vfeps);
 333             vfitab           = _mm_slli_epi32(vfitab,3);
 334
 335             /* CUBIC SPLINE TABLE DISPERSION */
 336             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 337             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 338             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 339             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 340             _MM_TRANSPOSE4_PS(Y,F,G,H);
 341             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 342             VV               = _mm_macc_ps(vfeps,Fp,Y);
 343             vvdw6            = _mm_mul_ps(c6_00,VV);
 344             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 345             fvdw6            = _mm_mul_ps(c6_00,FF);
 346
 347             /* CUBIC SPLINE TABLE REPULSION */
 348             vfitab           = _mm_add_epi32(vfitab,ifour);
 349             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 350             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 351             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 352             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 353             _MM_TRANSPOSE4_PS(Y,F,G,H);
 354             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 355             VV               = _mm_macc_ps(vfeps,Fp,Y);
 356             vvdw12           = _mm_mul_ps(c12_00,VV);
 357             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 358             fvdw12           = _mm_mul_ps(c12_00,FF);
 359             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 360             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 361
 362             /* Update potential sum for this i atom from the interaction with this j atom. */
 363             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 364
 365             fscal            = fvdw;
 366
 367              /* Update vectorial force */
 368             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 369             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 370             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 371
 372             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 373             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 374             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 375
 376             /**************************
 377              * CALCULATE INTERACTIONS *
 378              **************************/
 379
 380             /* COULOMB ELECTROSTATICS */
 381             velec            = _mm_mul_ps(qq11,rinv11);
 382             felec            = _mm_mul_ps(velec,rinvsq11);
 383
 384             /* Update potential sum for this i atom from the interaction with this j atom. */
 385             velecsum         = _mm_add_ps(velecsum,velec);
 386
 387             fscal            = felec;
 388
 389              /* Update vectorial force */
 390             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 391             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 392             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 393
 394             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 395             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 396             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 397
 398             /**************************
 399              * CALCULATE INTERACTIONS *
 400              **************************/
 401
 402             /* COULOMB ELECTROSTATICS */
 403             velec            = _mm_mul_ps(qq12,rinv12);
 404             felec            = _mm_mul_ps(velec,rinvsq12);
 405
 406             /* Update potential sum for this i atom from the interaction with this j atom. */
 407             velecsum         = _mm_add_ps(velecsum,velec);
 408
 409             fscal            = felec;
 410
 411              /* Update vectorial force */
 412             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 413             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 414             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 415
 416             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 417             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 418             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             /* COULOMB ELECTROSTATICS */
 425             velec            = _mm_mul_ps(qq13,rinv13);
 426             felec            = _mm_mul_ps(velec,rinvsq13);
 427
 428             /* Update potential sum for this i atom from the interaction with this j atom. */
 429             velecsum         = _mm_add_ps(velecsum,velec);
 430
 431             fscal            = felec;
 432
 433              /* Update vectorial force */
 434             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 435             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 436             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 437
 438             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 439             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 440             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             /* COULOMB ELECTROSTATICS */
 447             velec            = _mm_mul_ps(qq21,rinv21);
 448             felec            = _mm_mul_ps(velec,rinvsq21);
 449
 450             /* Update potential sum for this i atom from the interaction with this j atom. */
 451             velecsum         = _mm_add_ps(velecsum,velec);
 452
 453             fscal            = felec;
 454
 455              /* Update vectorial force */
 456             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 457             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 458             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 459
 460             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 461             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 462             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 463
 464             /**************************
 465              * CALCULATE INTERACTIONS *
 466              **************************/
 467
 468             /* COULOMB ELECTROSTATICS */
 469             velec            = _mm_mul_ps(qq22,rinv22);
 470             felec            = _mm_mul_ps(velec,rinvsq22);
 471
 472             /* Update potential sum for this i atom from the interaction with this j atom. */
 473             velecsum         = _mm_add_ps(velecsum,velec);
 474
 475             fscal            = felec;
 476
 477              /* Update vectorial force */
 478             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 479             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 480             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 481
 482             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 483             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 484             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 485
 486             /**************************
 487              * CALCULATE INTERACTIONS *
 488              **************************/
 489
 490             /* COULOMB ELECTROSTATICS */
 491             velec            = _mm_mul_ps(qq23,rinv23);
 492             felec            = _mm_mul_ps(velec,rinvsq23);
 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              /* Update vectorial force */
 500             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 501             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 502             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 503
 504             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 505             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 506             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 507
 508             /**************************
 509              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             /* COULOMB ELECTROSTATICS */
 513             velec            = _mm_mul_ps(qq31,rinv31);
 514             felec            = _mm_mul_ps(velec,rinvsq31);
 515
 516             /* Update potential sum for this i atom from the interaction with this j atom. */
 517             velecsum         = _mm_add_ps(velecsum,velec);
 518
 519             fscal            = felec;
 520
 521              /* Update vectorial force */
 522             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 523             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 524             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 525
 526             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 527             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 528             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 529
 530             /**************************
 531              * CALCULATE INTERACTIONS *
 532              **************************/
 533
 534             /* COULOMB ELECTROSTATICS */
 535             velec            = _mm_mul_ps(qq32,rinv32);
 536             felec            = _mm_mul_ps(velec,rinvsq32);
 537
 538             /* Update potential sum for this i atom from the interaction with this j atom. */
 539             velecsum         = _mm_add_ps(velecsum,velec);
 540
 541             fscal            = felec;
 542
 543              /* Update vectorial force */
 544             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 545             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 546             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 547
 548             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 549             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 550             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 551
 552             /**************************
 553              * CALCULATE INTERACTIONS *
 554              **************************/
 555
 556             /* COULOMB ELECTROSTATICS */
 557             velec            = _mm_mul_ps(qq33,rinv33);
 558             felec            = _mm_mul_ps(velec,rinvsq33);
 559
 560             /* Update potential sum for this i atom from the interaction with this j atom. */
 561             velecsum         = _mm_add_ps(velecsum,velec);
 562
 563             fscal            = felec;
 564
 565              /* Update vectorial force */
 566             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 567             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 568             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 569
 570             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 571             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 572             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 573
 574             fjptrA             = f+j_coord_offsetA;
 575             fjptrB             = f+j_coord_offsetB;
 576             fjptrC             = f+j_coord_offsetC;
 577             fjptrD             = f+j_coord_offsetD;
 578
 579             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 580                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 581                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 582
 583             /* Inner loop uses 341 flops */
 584         }
 585
 586         if(jidx<j_index_end)
 587         {
 588
 589             /* Get j neighbor index, and coordinate index */
 590             jnrlistA         = jjnr[jidx];
 591             jnrlistB         = jjnr[jidx+1];
 592             jnrlistC         = jjnr[jidx+2];
 593             jnrlistD         = jjnr[jidx+3];
 594             /* Sign of each element will be negative for non-real atoms.
 595              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 596              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 597              */
 598             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 599             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 600             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 601             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 602             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 603             j_coord_offsetA  = DIM*jnrA;
 604             j_coord_offsetB  = DIM*jnrB;
 605             j_coord_offsetC  = DIM*jnrC;
 606             j_coord_offsetD  = DIM*jnrD;
 607
 608             /* load j atom coordinates */
 609             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 610                                               x+j_coord_offsetC,x+j_coord_offsetD,
 611                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 612                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 613
 614             /* Calculate displacement vector */
 615             dx00             = _mm_sub_ps(ix0,jx0);
 616             dy00             = _mm_sub_ps(iy0,jy0);
 617             dz00             = _mm_sub_ps(iz0,jz0);
 618             dx11             = _mm_sub_ps(ix1,jx1);
 619             dy11             = _mm_sub_ps(iy1,jy1);
 620             dz11             = _mm_sub_ps(iz1,jz1);
 621             dx12             = _mm_sub_ps(ix1,jx2);
 622             dy12             = _mm_sub_ps(iy1,jy2);
 623             dz12             = _mm_sub_ps(iz1,jz2);
 624             dx13             = _mm_sub_ps(ix1,jx3);
 625             dy13             = _mm_sub_ps(iy1,jy3);
 626             dz13             = _mm_sub_ps(iz1,jz3);
 627             dx21             = _mm_sub_ps(ix2,jx1);
 628             dy21             = _mm_sub_ps(iy2,jy1);
 629             dz21             = _mm_sub_ps(iz2,jz1);
 630             dx22             = _mm_sub_ps(ix2,jx2);
 631             dy22             = _mm_sub_ps(iy2,jy2);
 632             dz22             = _mm_sub_ps(iz2,jz2);
 633             dx23             = _mm_sub_ps(ix2,jx3);
 634             dy23             = _mm_sub_ps(iy2,jy3);
 635             dz23             = _mm_sub_ps(iz2,jz3);
 636             dx31             = _mm_sub_ps(ix3,jx1);
 637             dy31             = _mm_sub_ps(iy3,jy1);
 638             dz31             = _mm_sub_ps(iz3,jz1);
 639             dx32             = _mm_sub_ps(ix3,jx2);
 640             dy32             = _mm_sub_ps(iy3,jy2);
 641             dz32             = _mm_sub_ps(iz3,jz2);
 642             dx33             = _mm_sub_ps(ix3,jx3);
 643             dy33             = _mm_sub_ps(iy3,jy3);
 644             dz33             = _mm_sub_ps(iz3,jz3);
 645
 646             /* Calculate squared distance and things based on it */
 647             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 648             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 649             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 650             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 651             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 652             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 653             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 654             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 655             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 656             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 657
 658             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 659             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 660             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 661             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 662             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 663             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 664             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 665             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 666             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 667             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 668
 669             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 670             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 671             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 672             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 673             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 674             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 675             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 676             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 677             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 678
 679             fjx0             = _mm_setzero_ps();
 680             fjy0             = _mm_setzero_ps();
 681             fjz0             = _mm_setzero_ps();
 682             fjx1             = _mm_setzero_ps();
 683             fjy1             = _mm_setzero_ps();
 684             fjz1             = _mm_setzero_ps();
 685             fjx2             = _mm_setzero_ps();
 686             fjy2             = _mm_setzero_ps();
 687             fjz2             = _mm_setzero_ps();
 688             fjx3             = _mm_setzero_ps();
 689             fjy3             = _mm_setzero_ps();
 690             fjz3             = _mm_setzero_ps();
 691
 692             /**************************
 693              * CALCULATE INTERACTIONS *
 694              **************************/
 695
 696             r00              = _mm_mul_ps(rsq00,rinv00);
 697             r00              = _mm_andnot_ps(dummy_mask,r00);
 698
 699             /* Calculate table index by multiplying r with table scale and truncate to integer */
 700             rt               = _mm_mul_ps(r00,vftabscale);
 701             vfitab           = _mm_cvttps_epi32(rt);
 702 #ifdef __XOP__
 703             vfeps            = _mm_frcz_ps(rt);
 704 #else
 705             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 706 #endif
 707             twovfeps         = _mm_add_ps(vfeps,vfeps);
 708             vfitab           = _mm_slli_epi32(vfitab,3);
 709
 710             /* CUBIC SPLINE TABLE DISPERSION */
 711             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 712             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 713             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 714             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 715             _MM_TRANSPOSE4_PS(Y,F,G,H);
 716             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 717             VV               = _mm_macc_ps(vfeps,Fp,Y);
 718             vvdw6            = _mm_mul_ps(c6_00,VV);
 719             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 720             fvdw6            = _mm_mul_ps(c6_00,FF);
 721
 722             /* CUBIC SPLINE TABLE REPULSION */
 723             vfitab           = _mm_add_epi32(vfitab,ifour);
 724             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 725             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 726             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 727             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 728             _MM_TRANSPOSE4_PS(Y,F,G,H);
 729             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 730             VV               = _mm_macc_ps(vfeps,Fp,Y);
 731             vvdw12           = _mm_mul_ps(c12_00,VV);
 732             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 733             fvdw12           = _mm_mul_ps(c12_00,FF);
 734             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 735             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 736
 737             /* Update potential sum for this i atom from the interaction with this j atom. */
 738             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 739             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 740
 741             fscal            = fvdw;
 742
 743             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 744
 745              /* Update vectorial force */
 746             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 747             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 748             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 749
 750             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 751             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 752             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 753
 754             /**************************
 755              * CALCULATE INTERACTIONS *
 756              **************************/
 757
 758             /* COULOMB ELECTROSTATICS */
 759             velec            = _mm_mul_ps(qq11,rinv11);
 760             felec            = _mm_mul_ps(velec,rinvsq11);
 761
 762             /* Update potential sum for this i atom from the interaction with this j atom. */
 763             velec            = _mm_andnot_ps(dummy_mask,velec);
 764             velecsum         = _mm_add_ps(velecsum,velec);
 765
 766             fscal            = felec;
 767
 768             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 769
 770              /* Update vectorial force */
 771             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 772             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 773             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 774
 775             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 776             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 777             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 778
 779             /**************************
 780              * CALCULATE INTERACTIONS *
 781              **************************/
 782
 783             /* COULOMB ELECTROSTATICS */
 784             velec            = _mm_mul_ps(qq12,rinv12);
 785             felec            = _mm_mul_ps(velec,rinvsq12);
 786
 787             /* Update potential sum for this i atom from the interaction with this j atom. */
 788             velec            = _mm_andnot_ps(dummy_mask,velec);
 789             velecsum         = _mm_add_ps(velecsum,velec);
 790
 791             fscal            = felec;
 792
 793             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 794
 795              /* Update vectorial force */
 796             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 797             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 798             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 799
 800             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 801             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 802             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 803
 804             /**************************
 805              * CALCULATE INTERACTIONS *
 806              **************************/
 807
 808             /* COULOMB ELECTROSTATICS */
 809             velec            = _mm_mul_ps(qq13,rinv13);
 810             felec            = _mm_mul_ps(velec,rinvsq13);
 811
 812             /* Update potential sum for this i atom from the interaction with this j atom. */
 813             velec            = _mm_andnot_ps(dummy_mask,velec);
 814             velecsum         = _mm_add_ps(velecsum,velec);
 815
 816             fscal            = felec;
 817
 818             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 819
 820              /* Update vectorial force */
 821             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 822             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 823             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 824
 825             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 826             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 827             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 828
 829             /**************************
 830              * CALCULATE INTERACTIONS *
 831              **************************/
 832
 833             /* COULOMB ELECTROSTATICS */
 834             velec            = _mm_mul_ps(qq21,rinv21);
 835             felec            = _mm_mul_ps(velec,rinvsq21);
 836
 837             /* Update potential sum for this i atom from the interaction with this j atom. */
 838             velec            = _mm_andnot_ps(dummy_mask,velec);
 839             velecsum         = _mm_add_ps(velecsum,velec);
 840
 841             fscal            = felec;
 842
 843             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 844
 845              /* Update vectorial force */
 846             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 847             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 848             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 849
 850             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 851             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 852             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 853
 854             /**************************
 855              * CALCULATE INTERACTIONS *
 856              **************************/
 857
 858             /* COULOMB ELECTROSTATICS */
 859             velec            = _mm_mul_ps(qq22,rinv22);
 860             felec            = _mm_mul_ps(velec,rinvsq22);
 861
 862             /* Update potential sum for this i atom from the interaction with this j atom. */
 863             velec            = _mm_andnot_ps(dummy_mask,velec);
 864             velecsum         = _mm_add_ps(velecsum,velec);
 865
 866             fscal            = felec;
 867
 868             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 869
 870              /* Update vectorial force */
 871             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 872             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 873             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 874
 875             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 876             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 877             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 878
 879             /**************************
 880              * CALCULATE INTERACTIONS *
 881              **************************/
 882
 883             /* COULOMB ELECTROSTATICS */
 884             velec            = _mm_mul_ps(qq23,rinv23);
 885             felec            = _mm_mul_ps(velec,rinvsq23);
 886
 887             /* Update potential sum for this i atom from the interaction with this j atom. */
 888             velec            = _mm_andnot_ps(dummy_mask,velec);
 889             velecsum         = _mm_add_ps(velecsum,velec);
 890
 891             fscal            = felec;
 892
 893             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 894
 895              /* Update vectorial force */
 896             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 897             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 898             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 899
 900             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 901             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 902             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 903
 904             /**************************
 905              * CALCULATE INTERACTIONS *
 906              **************************/
 907
 908             /* COULOMB ELECTROSTATICS */
 909             velec            = _mm_mul_ps(qq31,rinv31);
 910             felec            = _mm_mul_ps(velec,rinvsq31);
 911
 912             /* Update potential sum for this i atom from the interaction with this j atom. */
 913             velec            = _mm_andnot_ps(dummy_mask,velec);
 914             velecsum         = _mm_add_ps(velecsum,velec);
 915
 916             fscal            = felec;
 917
 918             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 919
 920              /* Update vectorial force */
 921             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 922             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 923             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 924
 925             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 926             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 927             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 928
 929             /**************************
 930              * CALCULATE INTERACTIONS *
 931              **************************/
 932
 933             /* COULOMB ELECTROSTATICS */
 934             velec            = _mm_mul_ps(qq32,rinv32);
 935             felec            = _mm_mul_ps(velec,rinvsq32);
 936
 937             /* Update potential sum for this i atom from the interaction with this j atom. */
 938             velec            = _mm_andnot_ps(dummy_mask,velec);
 939             velecsum         = _mm_add_ps(velecsum,velec);
 940
 941             fscal            = felec;
 942
 943             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 944
 945              /* Update vectorial force */
 946             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 947             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 948             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 949
 950             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 951             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 952             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 953
 954             /**************************
 955              * CALCULATE INTERACTIONS *
 956              **************************/
 957
 958             /* COULOMB ELECTROSTATICS */
 959             velec            = _mm_mul_ps(qq33,rinv33);
 960             felec            = _mm_mul_ps(velec,rinvsq33);
 961
 962             /* Update potential sum for this i atom from the interaction with this j atom. */
 963             velec            = _mm_andnot_ps(dummy_mask,velec);
 964             velecsum         = _mm_add_ps(velecsum,velec);
 965
 966             fscal            = felec;
 967
 968             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 969
 970              /* Update vectorial force */
 971             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 972             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 973             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 974
 975             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 976             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 977             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 978
 979             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 980             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 981             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 982             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 983
 984             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 985                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 986                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 987
 988             /* Inner loop uses 342 flops */
 989         }
 990
 991         /* End of innermost loop */
 992
 993         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 994                                               f+i_coord_offset,fshift+i_shift_offset);
 995
 996         ggid                        = gid[iidx];
 997         /* Update potential energies */
 998         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 999         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1000
1001         /* Increment number of inner iterations */
1002         inneriter                  += j_index_end - j_index_start;
1003
1004         /* Outer loop uses 26 flops */
1005     }
1006
1007     /* Increment number of outer iterations */
1008     outeriter        += nri;
1009
1010     /* Update outer/inner flops */
1011
1012     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*342);
1013 }
1014 /*
1015  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1016  * Electrostatics interaction: Coulomb
1017  * VdW interaction:            CubicSplineTable
1018  * Geometry:                   Water4-Water4
1019  * Calculate force/pot:        Force
1020  */
1021 void
1022 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1023                     (t_nblist                    * gmx_restrict       nlist,
1024                      rvec                        * gmx_restrict          xx,
1025                      rvec                        * gmx_restrict          ff,
1026                      t_forcerec                  * gmx_restrict          fr,
1027                      t_mdatoms                   * gmx_restrict     mdatoms,
1028                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1029                      t_nrnb                      * gmx_restrict        nrnb)
1030 {
1031     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1032      * just 0 for non-waters.
1033      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1034      * jnr indices corresponding to data put in the four positions in the SIMD register.
1035      */
1036     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1037     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1038     int              jnrA,jnrB,jnrC,jnrD;
1039     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1040     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1041     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1042     real             rcutoff_scalar;
1043     real             *shiftvec,*fshift,*x,*f;
1044     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1045     real             scratch[4*DIM];
1046     __m128           fscal,rcutoff,rcutoff2,jidxall;
1047     int              vdwioffset0;
1048     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1049     int              vdwioffset1;
1050     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1051     int              vdwioffset2;
1052     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1053     int              vdwioffset3;
1054     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1055     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1056     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1057     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1058     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1059     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1060     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1061     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1062     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1063     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1064     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1065     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1066     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1067     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1068     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1069     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1070     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1071     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1072     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1073     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1074     real             *charge;
1075     int              nvdwtype;
1076     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1077     int              *vdwtype;
1078     real             *vdwparam;
1079     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1080     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1081     __m128i          vfitab;
1082     __m128i          ifour       = _mm_set1_epi32(4);
1083     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1084     real             *vftab;
1085     __m128           dummy_mask,cutoff_mask;
1086     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1087     __m128           one     = _mm_set1_ps(1.0);
1088     __m128           two     = _mm_set1_ps(2.0);
1089     x                = xx[0];
1090     f                = ff[0];
1091
1092     nri              = nlist->nri;
1093     iinr             = nlist->iinr;
1094     jindex           = nlist->jindex;
1095     jjnr             = nlist->jjnr;
1096     shiftidx         = nlist->shift;
1097     gid              = nlist->gid;
1098     shiftvec         = fr->shift_vec[0];
1099     fshift           = fr->fshift[0];
1100     facel            = _mm_set1_ps(fr->epsfac);
1101     charge           = mdatoms->chargeA;
1102     nvdwtype         = fr->ntype;
1103     vdwparam         = fr->nbfp;
1104     vdwtype          = mdatoms->typeA;
1105
1106     vftab            = kernel_data->table_vdw->data;
1107     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1108
1109     /* Setup water-specific parameters */
1110     inr              = nlist->iinr[0];
1111     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1112     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1113     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1114     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1115
1116     jq1              = _mm_set1_ps(charge[inr+1]);
1117     jq2              = _mm_set1_ps(charge[inr+2]);
1118     jq3              = _mm_set1_ps(charge[inr+3]);
1119     vdwjidx0A        = 2*vdwtype[inr+0];
1120     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1121     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1122     qq11             = _mm_mul_ps(iq1,jq1);
1123     qq12             = _mm_mul_ps(iq1,jq2);
1124     qq13             = _mm_mul_ps(iq1,jq3);
1125     qq21             = _mm_mul_ps(iq2,jq1);
1126     qq22             = _mm_mul_ps(iq2,jq2);
1127     qq23             = _mm_mul_ps(iq2,jq3);
1128     qq31             = _mm_mul_ps(iq3,jq1);
1129     qq32             = _mm_mul_ps(iq3,jq2);
1130     qq33             = _mm_mul_ps(iq3,jq3);
1131
1132     /* Avoid stupid compiler warnings */
1133     jnrA = jnrB = jnrC = jnrD = 0;
1134     j_coord_offsetA = 0;
1135     j_coord_offsetB = 0;
1136     j_coord_offsetC = 0;
1137     j_coord_offsetD = 0;
1138
1139     outeriter        = 0;
1140     inneriter        = 0;
1141
1142     for(iidx=0;iidx<4*DIM;iidx++)
1143     {
1144         scratch[iidx] = 0.0;
1145     }
1146
1147     /* Start outer loop over neighborlists */
1148     for(iidx=0; iidx<nri; iidx++)
1149     {
1150         /* Load shift vector for this list */
1151         i_shift_offset   = DIM*shiftidx[iidx];
1152
1153         /* Load limits for loop over neighbors */
1154         j_index_start    = jindex[iidx];
1155         j_index_end      = jindex[iidx+1];
1156
1157         /* Get outer coordinate index */
1158         inr              = iinr[iidx];
1159         i_coord_offset   = DIM*inr;
1160
1161         /* Load i particle coords and add shift vector */
1162         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1163                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1164
1165         fix0             = _mm_setzero_ps();
1166         fiy0             = _mm_setzero_ps();
1167         fiz0             = _mm_setzero_ps();
1168         fix1             = _mm_setzero_ps();
1169         fiy1             = _mm_setzero_ps();
1170         fiz1             = _mm_setzero_ps();
1171         fix2             = _mm_setzero_ps();
1172         fiy2             = _mm_setzero_ps();
1173         fiz2             = _mm_setzero_ps();
1174         fix3             = _mm_setzero_ps();
1175         fiy3             = _mm_setzero_ps();
1176         fiz3             = _mm_setzero_ps();
1177
1178         /* Start inner kernel loop */
1179         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1180         {
1181
1182             /* Get j neighbor index, and coordinate index */
1183             jnrA             = jjnr[jidx];
1184             jnrB             = jjnr[jidx+1];
1185             jnrC             = jjnr[jidx+2];
1186             jnrD             = jjnr[jidx+3];
1187             j_coord_offsetA  = DIM*jnrA;
1188             j_coord_offsetB  = DIM*jnrB;
1189             j_coord_offsetC  = DIM*jnrC;
1190             j_coord_offsetD  = DIM*jnrD;
1191
1192             /* load j atom coordinates */
1193             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1194                                               x+j_coord_offsetC,x+j_coord_offsetD,
1195                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1196                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1197
1198             /* Calculate displacement vector */
1199             dx00             = _mm_sub_ps(ix0,jx0);
1200             dy00             = _mm_sub_ps(iy0,jy0);
1201             dz00             = _mm_sub_ps(iz0,jz0);
1202             dx11             = _mm_sub_ps(ix1,jx1);
1203             dy11             = _mm_sub_ps(iy1,jy1);
1204             dz11             = _mm_sub_ps(iz1,jz1);
1205             dx12             = _mm_sub_ps(ix1,jx2);
1206             dy12             = _mm_sub_ps(iy1,jy2);
1207             dz12             = _mm_sub_ps(iz1,jz2);
1208             dx13             = _mm_sub_ps(ix1,jx3);
1209             dy13             = _mm_sub_ps(iy1,jy3);
1210             dz13             = _mm_sub_ps(iz1,jz3);
1211             dx21             = _mm_sub_ps(ix2,jx1);
1212             dy21             = _mm_sub_ps(iy2,jy1);
1213             dz21             = _mm_sub_ps(iz2,jz1);
1214             dx22             = _mm_sub_ps(ix2,jx2);
1215             dy22             = _mm_sub_ps(iy2,jy2);
1216             dz22             = _mm_sub_ps(iz2,jz2);
1217             dx23             = _mm_sub_ps(ix2,jx3);
1218             dy23             = _mm_sub_ps(iy2,jy3);
1219             dz23             = _mm_sub_ps(iz2,jz3);
1220             dx31             = _mm_sub_ps(ix3,jx1);
1221             dy31             = _mm_sub_ps(iy3,jy1);
1222             dz31             = _mm_sub_ps(iz3,jz1);
1223             dx32             = _mm_sub_ps(ix3,jx2);
1224             dy32             = _mm_sub_ps(iy3,jy2);
1225             dz32             = _mm_sub_ps(iz3,jz2);
1226             dx33             = _mm_sub_ps(ix3,jx3);
1227             dy33             = _mm_sub_ps(iy3,jy3);
1228             dz33             = _mm_sub_ps(iz3,jz3);
1229
1230             /* Calculate squared distance and things based on it */
1231             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1232             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1233             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1234             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1235             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1236             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1237             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1238             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1239             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1240             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1241
1242             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1243             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1244             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1245             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1246             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1247             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1248             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1249             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1250             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1251             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1252
1253             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1254             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1255             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1256             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1257             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1258             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1259             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1260             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1261             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1262
1263             fjx0             = _mm_setzero_ps();
1264             fjy0             = _mm_setzero_ps();
1265             fjz0             = _mm_setzero_ps();
1266             fjx1             = _mm_setzero_ps();
1267             fjy1             = _mm_setzero_ps();
1268             fjz1             = _mm_setzero_ps();
1269             fjx2             = _mm_setzero_ps();
1270             fjy2             = _mm_setzero_ps();
1271             fjz2             = _mm_setzero_ps();
1272             fjx3             = _mm_setzero_ps();
1273             fjy3             = _mm_setzero_ps();
1274             fjz3             = _mm_setzero_ps();
1275
1276             /**************************
1277              * CALCULATE INTERACTIONS *
1278              **************************/
1279
1280             r00              = _mm_mul_ps(rsq00,rinv00);
1281
1282             /* Calculate table index by multiplying r with table scale and truncate to integer */
1283             rt               = _mm_mul_ps(r00,vftabscale);
1284             vfitab           = _mm_cvttps_epi32(rt);
1285 #ifdef __XOP__
1286             vfeps            = _mm_frcz_ps(rt);
1287 #else
1288             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1289 #endif
1290             twovfeps         = _mm_add_ps(vfeps,vfeps);
1291             vfitab           = _mm_slli_epi32(vfitab,3);
1292
1293             /* CUBIC SPLINE TABLE DISPERSION */
1294             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1295             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1296             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1297             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1298             _MM_TRANSPOSE4_PS(Y,F,G,H);
1299             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1300             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1301             fvdw6            = _mm_mul_ps(c6_00,FF);
1302
1303             /* CUBIC SPLINE TABLE REPULSION */
1304             vfitab           = _mm_add_epi32(vfitab,ifour);
1305             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1306             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1307             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1308             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1309             _MM_TRANSPOSE4_PS(Y,F,G,H);
1310             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1311             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1312             fvdw12           = _mm_mul_ps(c12_00,FF);
1313             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1314
1315             fscal            = fvdw;
1316
1317              /* Update vectorial force */
1318             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1319             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1320             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1321
1322             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1323             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1324             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1325
1326             /**************************
1327              * CALCULATE INTERACTIONS *
1328              **************************/
1329
1330             /* COULOMB ELECTROSTATICS */
1331             velec            = _mm_mul_ps(qq11,rinv11);
1332             felec            = _mm_mul_ps(velec,rinvsq11);
1333
1334             fscal            = felec;
1335
1336              /* Update vectorial force */
1337             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1338             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1339             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1340
1341             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1342             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1343             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1344
1345             /**************************
1346              * CALCULATE INTERACTIONS *
1347              **************************/
1348
1349             /* COULOMB ELECTROSTATICS */
1350             velec            = _mm_mul_ps(qq12,rinv12);
1351             felec            = _mm_mul_ps(velec,rinvsq12);
1352
1353             fscal            = felec;
1354
1355              /* Update vectorial force */
1356             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1357             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1358             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1359
1360             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1361             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1362             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1363
1364             /**************************
1365              * CALCULATE INTERACTIONS *
1366              **************************/
1367
1368             /* COULOMB ELECTROSTATICS */
1369             velec            = _mm_mul_ps(qq13,rinv13);
1370             felec            = _mm_mul_ps(velec,rinvsq13);
1371
1372             fscal            = felec;
1373
1374              /* Update vectorial force */
1375             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1376             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1377             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1378
1379             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1380             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1381             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1382
1383             /**************************
1384              * CALCULATE INTERACTIONS *
1385              **************************/
1386
1387             /* COULOMB ELECTROSTATICS */
1388             velec            = _mm_mul_ps(qq21,rinv21);
1389             felec            = _mm_mul_ps(velec,rinvsq21);
1390
1391             fscal            = felec;
1392
1393              /* Update vectorial force */
1394             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1395             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1396             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1397
1398             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1399             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1400             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1401
1402             /**************************
1403              * CALCULATE INTERACTIONS *
1404              **************************/
1405
1406             /* COULOMB ELECTROSTATICS */
1407             velec            = _mm_mul_ps(qq22,rinv22);
1408             felec            = _mm_mul_ps(velec,rinvsq22);
1409
1410             fscal            = felec;
1411
1412              /* Update vectorial force */
1413             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1414             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1415             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1416
1417             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1418             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1419             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1420
1421             /**************************
1422              * CALCULATE INTERACTIONS *
1423              **************************/
1424
1425             /* COULOMB ELECTROSTATICS */
1426             velec            = _mm_mul_ps(qq23,rinv23);
1427             felec            = _mm_mul_ps(velec,rinvsq23);
1428
1429             fscal            = felec;
1430
1431              /* Update vectorial force */
1432             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1433             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1434             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1435
1436             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1437             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1438             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1439
1440             /**************************
1441              * CALCULATE INTERACTIONS *
1442              **************************/
1443
1444             /* COULOMB ELECTROSTATICS */
1445             velec            = _mm_mul_ps(qq31,rinv31);
1446             felec            = _mm_mul_ps(velec,rinvsq31);
1447
1448             fscal            = felec;
1449
1450              /* Update vectorial force */
1451             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1452             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1453             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1454
1455             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1456             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1457             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1458
1459             /**************************
1460              * CALCULATE INTERACTIONS *
1461              **************************/
1462
1463             /* COULOMB ELECTROSTATICS */
1464             velec            = _mm_mul_ps(qq32,rinv32);
1465             felec            = _mm_mul_ps(velec,rinvsq32);
1466
1467             fscal            = felec;
1468
1469              /* Update vectorial force */
1470             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1471             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1472             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1473
1474             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1475             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1476             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1477
1478             /**************************
1479              * CALCULATE INTERACTIONS *
1480              **************************/
1481
1482             /* COULOMB ELECTROSTATICS */
1483             velec            = _mm_mul_ps(qq33,rinv33);
1484             felec            = _mm_mul_ps(velec,rinvsq33);
1485
1486             fscal            = felec;
1487
1488              /* Update vectorial force */
1489             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1490             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1491             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1492
1493             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1494             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1495             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1496
1497             fjptrA             = f+j_coord_offsetA;
1498             fjptrB             = f+j_coord_offsetB;
1499             fjptrC             = f+j_coord_offsetC;
1500             fjptrD             = f+j_coord_offsetD;
1501
1502             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1503                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1504                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1505
1506             /* Inner loop uses 324 flops */
1507         }
1508
1509         if(jidx<j_index_end)
1510         {
1511
1512             /* Get j neighbor index, and coordinate index */
1513             jnrlistA         = jjnr[jidx];
1514             jnrlistB         = jjnr[jidx+1];
1515             jnrlistC         = jjnr[jidx+2];
1516             jnrlistD         = jjnr[jidx+3];
1517             /* Sign of each element will be negative for non-real atoms.
1518              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1519              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1520              */
1521             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1522             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1523             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1524             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1525             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1526             j_coord_offsetA  = DIM*jnrA;
1527             j_coord_offsetB  = DIM*jnrB;
1528             j_coord_offsetC  = DIM*jnrC;
1529             j_coord_offsetD  = DIM*jnrD;
1530
1531             /* load j atom coordinates */
1532             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1533                                               x+j_coord_offsetC,x+j_coord_offsetD,
1534                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1535                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1536
1537             /* Calculate displacement vector */
1538             dx00             = _mm_sub_ps(ix0,jx0);
1539             dy00             = _mm_sub_ps(iy0,jy0);
1540             dz00             = _mm_sub_ps(iz0,jz0);
1541             dx11             = _mm_sub_ps(ix1,jx1);
1542             dy11             = _mm_sub_ps(iy1,jy1);
1543             dz11             = _mm_sub_ps(iz1,jz1);
1544             dx12             = _mm_sub_ps(ix1,jx2);
1545             dy12             = _mm_sub_ps(iy1,jy2);
1546             dz12             = _mm_sub_ps(iz1,jz2);
1547             dx13             = _mm_sub_ps(ix1,jx3);
1548             dy13             = _mm_sub_ps(iy1,jy3);
1549             dz13             = _mm_sub_ps(iz1,jz3);
1550             dx21             = _mm_sub_ps(ix2,jx1);
1551             dy21             = _mm_sub_ps(iy2,jy1);
1552             dz21             = _mm_sub_ps(iz2,jz1);
1553             dx22             = _mm_sub_ps(ix2,jx2);
1554             dy22             = _mm_sub_ps(iy2,jy2);
1555             dz22             = _mm_sub_ps(iz2,jz2);
1556             dx23             = _mm_sub_ps(ix2,jx3);
1557             dy23             = _mm_sub_ps(iy2,jy3);
1558             dz23             = _mm_sub_ps(iz2,jz3);
1559             dx31             = _mm_sub_ps(ix3,jx1);
1560             dy31             = _mm_sub_ps(iy3,jy1);
1561             dz31             = _mm_sub_ps(iz3,jz1);
1562             dx32             = _mm_sub_ps(ix3,jx2);
1563             dy32             = _mm_sub_ps(iy3,jy2);
1564             dz32             = _mm_sub_ps(iz3,jz2);
1565             dx33             = _mm_sub_ps(ix3,jx3);
1566             dy33             = _mm_sub_ps(iy3,jy3);
1567             dz33             = _mm_sub_ps(iz3,jz3);
1568
1569             /* Calculate squared distance and things based on it */
1570             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1571             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1572             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1573             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1574             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1575             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1576             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1577             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1578             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1579             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1580
1581             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1582             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1583             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1584             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1585             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1586             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1587             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1588             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1589             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1590             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1591
1592             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1593             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1594             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1595             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1596             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1597             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1598             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1599             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1600             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1601
1602             fjx0             = _mm_setzero_ps();
1603             fjy0             = _mm_setzero_ps();
1604             fjz0             = _mm_setzero_ps();
1605             fjx1             = _mm_setzero_ps();
1606             fjy1             = _mm_setzero_ps();
1607             fjz1             = _mm_setzero_ps();
1608             fjx2             = _mm_setzero_ps();
1609             fjy2             = _mm_setzero_ps();
1610             fjz2             = _mm_setzero_ps();
1611             fjx3             = _mm_setzero_ps();
1612             fjy3             = _mm_setzero_ps();
1613             fjz3             = _mm_setzero_ps();
1614
1615             /**************************
1616              * CALCULATE INTERACTIONS *
1617              **************************/
1618
1619             r00              = _mm_mul_ps(rsq00,rinv00);
1620             r00              = _mm_andnot_ps(dummy_mask,r00);
1621
1622             /* Calculate table index by multiplying r with table scale and truncate to integer */
1623             rt               = _mm_mul_ps(r00,vftabscale);
1624             vfitab           = _mm_cvttps_epi32(rt);
1625 #ifdef __XOP__
1626             vfeps            = _mm_frcz_ps(rt);
1627 #else
1628             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1629 #endif
1630             twovfeps         = _mm_add_ps(vfeps,vfeps);
1631             vfitab           = _mm_slli_epi32(vfitab,3);
1632
1633             /* CUBIC SPLINE TABLE DISPERSION */
1634             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1635             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1636             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1637             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1638             _MM_TRANSPOSE4_PS(Y,F,G,H);
1639             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1640             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1641             fvdw6            = _mm_mul_ps(c6_00,FF);
1642
1643             /* CUBIC SPLINE TABLE REPULSION */
1644             vfitab           = _mm_add_epi32(vfitab,ifour);
1645             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1646             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1647             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1648             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1649             _MM_TRANSPOSE4_PS(Y,F,G,H);
1650             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1651             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1652             fvdw12           = _mm_mul_ps(c12_00,FF);
1653             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1654
1655             fscal            = fvdw;
1656
1657             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1658
1659              /* Update vectorial force */
1660             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1661             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1662             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1663
1664             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1665             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1666             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1667
1668             /**************************
1669              * CALCULATE INTERACTIONS *
1670              **************************/
1671
1672             /* COULOMB ELECTROSTATICS */
1673             velec            = _mm_mul_ps(qq11,rinv11);
1674             felec            = _mm_mul_ps(velec,rinvsq11);
1675
1676             fscal            = felec;
1677
1678             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1679
1680              /* Update vectorial force */
1681             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1682             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1683             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1684
1685             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1686             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1687             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1688
1689             /**************************
1690              * CALCULATE INTERACTIONS *
1691              **************************/
1692
1693             /* COULOMB ELECTROSTATICS */
1694             velec            = _mm_mul_ps(qq12,rinv12);
1695             felec            = _mm_mul_ps(velec,rinvsq12);
1696
1697             fscal            = felec;
1698
1699             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1700
1701              /* Update vectorial force */
1702             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1703             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1704             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1705
1706             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1707             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1708             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1709
1710             /**************************
1711              * CALCULATE INTERACTIONS *
1712              **************************/
1713
1714             /* COULOMB ELECTROSTATICS */
1715             velec            = _mm_mul_ps(qq13,rinv13);
1716             felec            = _mm_mul_ps(velec,rinvsq13);
1717
1718             fscal            = felec;
1719
1720             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1721
1722              /* Update vectorial force */
1723             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1724             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1725             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1726
1727             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1728             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1729             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1730
1731             /**************************
1732              * CALCULATE INTERACTIONS *
1733              **************************/
1734
1735             /* COULOMB ELECTROSTATICS */
1736             velec            = _mm_mul_ps(qq21,rinv21);
1737             felec            = _mm_mul_ps(velec,rinvsq21);
1738
1739             fscal            = felec;
1740
1741             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1742
1743              /* Update vectorial force */
1744             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1745             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1746             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1747
1748             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1749             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1750             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1751
1752             /**************************
1753              * CALCULATE INTERACTIONS *
1754              **************************/
1755
1756             /* COULOMB ELECTROSTATICS */
1757             velec            = _mm_mul_ps(qq22,rinv22);
1758             felec            = _mm_mul_ps(velec,rinvsq22);
1759
1760             fscal            = felec;
1761
1762             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1763
1764              /* Update vectorial force */
1765             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1766             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1767             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1768
1769             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1770             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1771             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1772
1773             /**************************
1774              * CALCULATE INTERACTIONS *
1775              **************************/
1776
1777             /* COULOMB ELECTROSTATICS */
1778             velec            = _mm_mul_ps(qq23,rinv23);
1779             felec            = _mm_mul_ps(velec,rinvsq23);
1780
1781             fscal            = felec;
1782
1783             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1784
1785              /* Update vectorial force */
1786             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1787             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1788             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1789
1790             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1791             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1792             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1793
1794             /**************************
1795              * CALCULATE INTERACTIONS *
1796              **************************/
1797
1798             /* COULOMB ELECTROSTATICS */
1799             velec            = _mm_mul_ps(qq31,rinv31);
1800             felec            = _mm_mul_ps(velec,rinvsq31);
1801
1802             fscal            = felec;
1803
1804             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1805
1806              /* Update vectorial force */
1807             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1808             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1809             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1810
1811             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1812             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1813             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1814
1815             /**************************
1816              * CALCULATE INTERACTIONS *
1817              **************************/
1818
1819             /* COULOMB ELECTROSTATICS */
1820             velec            = _mm_mul_ps(qq32,rinv32);
1821             felec            = _mm_mul_ps(velec,rinvsq32);
1822
1823             fscal            = felec;
1824
1825             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1826
1827              /* Update vectorial force */
1828             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1829             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1830             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1831
1832             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1833             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1834             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1835
1836             /**************************
1837              * CALCULATE INTERACTIONS *
1838              **************************/
1839
1840             /* COULOMB ELECTROSTATICS */
1841             velec            = _mm_mul_ps(qq33,rinv33);
1842             felec            = _mm_mul_ps(velec,rinvsq33);
1843
1844             fscal            = felec;
1845
1846             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1847
1848              /* Update vectorial force */
1849             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1850             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1851             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1852
1853             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1854             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1855             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1856
1857             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1858             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1859             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1860             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1861
1862             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1863                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1864                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1865
1866             /* Inner loop uses 325 flops */
1867         }
1868
1869         /* End of innermost loop */
1870
1871         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1872                                               f+i_coord_offset,fshift+i_shift_offset);
1873
1874         /* Increment number of inner iterations */
1875         inneriter                  += j_index_end - j_index_start;
1876
1877         /* Outer loop uses 24 flops */
1878     }
1879
1880     /* Increment number of outer iterations */
1881     outeriter        += nri;
1882
1883     /* Update outer/inner flops */
1884
1885     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*325);
1886 }