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) 2012,2013,2014,2015,2017, 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 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_avx_128_fma_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_128_fma_single
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_128_fma_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  80     real             scratch[4*DIM];
  81     __m128           fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwioffset3;
  89     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  90     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  91     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  93     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  94     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  95     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  96     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  97     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  98     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  99     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 100     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 101     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 102     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 103     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 104     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 105     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 106     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 107     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 108     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 109     real             *charge;
 110     int              nvdwtype;
 111     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 112     int              *vdwtype;
 113     real             *vdwparam;
 114     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 115     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 116     __m128i          vfitab;
 117     __m128i          ifour       = _mm_set1_epi32(4);
 118     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 119     real             *vftab;
 120     __m128           dummy_mask,cutoff_mask;
 121     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 122     __m128           one     = _mm_set1_ps(1.0);
 123     __m128           two     = _mm_set1_ps(2.0);
 124     x                = xx[0];
 125     f                = ff[0];
 126
 127     nri              = nlist->nri;
 128     iinr             = nlist->iinr;
 129     jindex           = nlist->jindex;
 130     jjnr             = nlist->jjnr;
 131     shiftidx         = nlist->shift;
 132     gid              = nlist->gid;
 133     shiftvec         = fr->shift_vec[0];
 134     fshift           = fr->fshift[0];
 135     facel            = _mm_set1_ps(fr->ic->epsfac);
 136     charge           = mdatoms->chargeA;
 137     nvdwtype         = fr->ntype;
 138     vdwparam         = fr->nbfp;
 139     vdwtype          = mdatoms->typeA;
 140
 141     vftab            = kernel_data->table_vdw->data;
 142     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 143
 144     /* Setup water-specific parameters */
 145     inr              = nlist->iinr[0];
 146     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 147     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 148     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 149     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 150
 151     jq1              = _mm_set1_ps(charge[inr+1]);
 152     jq2              = _mm_set1_ps(charge[inr+2]);
 153     jq3              = _mm_set1_ps(charge[inr+3]);
 154     vdwjidx0A        = 2*vdwtype[inr+0];
 155     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 156     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 157     qq11             = _mm_mul_ps(iq1,jq1);
 158     qq12             = _mm_mul_ps(iq1,jq2);
 159     qq13             = _mm_mul_ps(iq1,jq3);
 160     qq21             = _mm_mul_ps(iq2,jq1);
 161     qq22             = _mm_mul_ps(iq2,jq2);
 162     qq23             = _mm_mul_ps(iq2,jq3);
 163     qq31             = _mm_mul_ps(iq3,jq1);
 164     qq32             = _mm_mul_ps(iq3,jq2);
 165     qq33             = _mm_mul_ps(iq3,jq3);
 166
 167     /* Avoid stupid compiler warnings */
 168     jnrA = jnrB = jnrC = jnrD = 0;
 169     j_coord_offsetA = 0;
 170     j_coord_offsetB = 0;
 171     j_coord_offsetC = 0;
 172     j_coord_offsetD = 0;
 173
 174     outeriter        = 0;
 175     inneriter        = 0;
 176
 177     for(iidx=0;iidx<4*DIM;iidx++)
 178     {
 179         scratch[iidx] = 0.0;
 180     }
 181
 182     /* Start outer loop over neighborlists */
 183     for(iidx=0; iidx<nri; iidx++)
 184     {
 185         /* Load shift vector for this list */
 186         i_shift_offset   = DIM*shiftidx[iidx];
 187
 188         /* Load limits for loop over neighbors */
 189         j_index_start    = jindex[iidx];
 190         j_index_end      = jindex[iidx+1];
 191
 192         /* Get outer coordinate index */
 193         inr              = iinr[iidx];
 194         i_coord_offset   = DIM*inr;
 195
 196         /* Load i particle coords and add shift vector */
 197         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 198                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 199
 200         fix0             = _mm_setzero_ps();
 201         fiy0             = _mm_setzero_ps();
 202         fiz0             = _mm_setzero_ps();
 203         fix1             = _mm_setzero_ps();
 204         fiy1             = _mm_setzero_ps();
 205         fiz1             = _mm_setzero_ps();
 206         fix2             = _mm_setzero_ps();
 207         fiy2             = _mm_setzero_ps();
 208         fiz2             = _mm_setzero_ps();
 209         fix3             = _mm_setzero_ps();
 210         fiy3             = _mm_setzero_ps();
 211         fiz3             = _mm_setzero_ps();
 212
 213         /* Reset potential sums */
 214         velecsum         = _mm_setzero_ps();
 215         vvdwsum          = _mm_setzero_ps();
 216
 217         /* Start inner kernel loop */
 218         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 219         {
 220
 221             /* Get j neighbor index, and coordinate index */
 222             jnrA             = jjnr[jidx];
 223             jnrB             = jjnr[jidx+1];
 224             jnrC             = jjnr[jidx+2];
 225             jnrD             = jjnr[jidx+3];
 226             j_coord_offsetA  = DIM*jnrA;
 227             j_coord_offsetB  = DIM*jnrB;
 228             j_coord_offsetC  = DIM*jnrC;
 229             j_coord_offsetD  = DIM*jnrD;
 230
 231             /* load j atom coordinates */
 232             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 233                                               x+j_coord_offsetC,x+j_coord_offsetD,
 234                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 235                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 236
 237             /* Calculate displacement vector */
 238             dx00             = _mm_sub_ps(ix0,jx0);
 239             dy00             = _mm_sub_ps(iy0,jy0);
 240             dz00             = _mm_sub_ps(iz0,jz0);
 241             dx11             = _mm_sub_ps(ix1,jx1);
 242             dy11             = _mm_sub_ps(iy1,jy1);
 243             dz11             = _mm_sub_ps(iz1,jz1);
 244             dx12             = _mm_sub_ps(ix1,jx2);
 245             dy12             = _mm_sub_ps(iy1,jy2);
 246             dz12             = _mm_sub_ps(iz1,jz2);
 247             dx13             = _mm_sub_ps(ix1,jx3);
 248             dy13             = _mm_sub_ps(iy1,jy3);
 249             dz13             = _mm_sub_ps(iz1,jz3);
 250             dx21             = _mm_sub_ps(ix2,jx1);
 251             dy21             = _mm_sub_ps(iy2,jy1);
 252             dz21             = _mm_sub_ps(iz2,jz1);
 253             dx22             = _mm_sub_ps(ix2,jx2);
 254             dy22             = _mm_sub_ps(iy2,jy2);
 255             dz22             = _mm_sub_ps(iz2,jz2);
 256             dx23             = _mm_sub_ps(ix2,jx3);
 257             dy23             = _mm_sub_ps(iy2,jy3);
 258             dz23             = _mm_sub_ps(iz2,jz3);
 259             dx31             = _mm_sub_ps(ix3,jx1);
 260             dy31             = _mm_sub_ps(iy3,jy1);
 261             dz31             = _mm_sub_ps(iz3,jz1);
 262             dx32             = _mm_sub_ps(ix3,jx2);
 263             dy32             = _mm_sub_ps(iy3,jy2);
 264             dz32             = _mm_sub_ps(iz3,jz2);
 265             dx33             = _mm_sub_ps(ix3,jx3);
 266             dy33             = _mm_sub_ps(iy3,jy3);
 267             dz33             = _mm_sub_ps(iz3,jz3);
 268
 269             /* Calculate squared distance and things based on it */
 270             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 271             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 272             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 273             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 274             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 275             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 276             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 277             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 278             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 279             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 280
 281             rinv00           = avx128fma_invsqrt_f(rsq00);
 282             rinv11           = avx128fma_invsqrt_f(rsq11);
 283             rinv12           = avx128fma_invsqrt_f(rsq12);
 284             rinv13           = avx128fma_invsqrt_f(rsq13);
 285             rinv21           = avx128fma_invsqrt_f(rsq21);
 286             rinv22           = avx128fma_invsqrt_f(rsq22);
 287             rinv23           = avx128fma_invsqrt_f(rsq23);
 288             rinv31           = avx128fma_invsqrt_f(rsq31);
 289             rinv32           = avx128fma_invsqrt_f(rsq32);
 290             rinv33           = avx128fma_invsqrt_f(rsq33);
 291
 292             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 293             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 294             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 295             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 296             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 297             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 298             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 299             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 300             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 301
 302             fjx0             = _mm_setzero_ps();
 303             fjy0             = _mm_setzero_ps();
 304             fjz0             = _mm_setzero_ps();
 305             fjx1             = _mm_setzero_ps();
 306             fjy1             = _mm_setzero_ps();
 307             fjz1             = _mm_setzero_ps();
 308             fjx2             = _mm_setzero_ps();
 309             fjy2             = _mm_setzero_ps();
 310             fjz2             = _mm_setzero_ps();
 311             fjx3             = _mm_setzero_ps();
 312             fjy3             = _mm_setzero_ps();
 313             fjz3             = _mm_setzero_ps();
 314
 315             /**************************
 316              * CALCULATE INTERACTIONS *
 317              **************************/
 318
 319             r00              = _mm_mul_ps(rsq00,rinv00);
 320
 321             /* Calculate table index by multiplying r with table scale and truncate to integer */
 322             rt               = _mm_mul_ps(r00,vftabscale);
 323             vfitab           = _mm_cvttps_epi32(rt);
 324 #ifdef __XOP__
 325             vfeps            = _mm_frcz_ps(rt);
 326 #else
 327             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 328 #endif
 329             twovfeps         = _mm_add_ps(vfeps,vfeps);
 330             vfitab           = _mm_slli_epi32(vfitab,3);
 331
 332             /* CUBIC SPLINE TABLE DISPERSION */
 333             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 334             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 335             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 336             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 337             _MM_TRANSPOSE4_PS(Y,F,G,H);
 338             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 339             VV               = _mm_macc_ps(vfeps,Fp,Y);
 340             vvdw6            = _mm_mul_ps(c6_00,VV);
 341             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 342             fvdw6            = _mm_mul_ps(c6_00,FF);
 343
 344             /* CUBIC SPLINE TABLE REPULSION */
 345             vfitab           = _mm_add_epi32(vfitab,ifour);
 346             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 347             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 348             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 349             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 350             _MM_TRANSPOSE4_PS(Y,F,G,H);
 351             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 352             VV               = _mm_macc_ps(vfeps,Fp,Y);
 353             vvdw12           = _mm_mul_ps(c12_00,VV);
 354             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 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              /* Update vectorial force */
 365             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 366             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 367             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 368
 369             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 370             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 371             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 372
 373             /**************************
 374              * CALCULATE INTERACTIONS *
 375              **************************/
 376
 377             /* COULOMB ELECTROSTATICS */
 378             velec            = _mm_mul_ps(qq11,rinv11);
 379             felec            = _mm_mul_ps(velec,rinvsq11);
 380
 381             /* Update potential sum for this i atom from the interaction with this j atom. */
 382             velecsum         = _mm_add_ps(velecsum,velec);
 383
 384             fscal            = felec;
 385
 386              /* Update vectorial force */
 387             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 388             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 389             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 390
 391             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 392             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 393             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 394
 395             /**************************
 396              * CALCULATE INTERACTIONS *
 397              **************************/
 398
 399             /* COULOMB ELECTROSTATICS */
 400             velec            = _mm_mul_ps(qq12,rinv12);
 401             felec            = _mm_mul_ps(velec,rinvsq12);
 402
 403             /* Update potential sum for this i atom from the interaction with this j atom. */
 404             velecsum         = _mm_add_ps(velecsum,velec);
 405
 406             fscal            = felec;
 407
 408              /* Update vectorial force */
 409             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 410             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 411             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 412
 413             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 414             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 415             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 416
 417             /**************************
 418              * CALCULATE INTERACTIONS *
 419              **************************/
 420
 421             /* COULOMB ELECTROSTATICS */
 422             velec            = _mm_mul_ps(qq13,rinv13);
 423             felec            = _mm_mul_ps(velec,rinvsq13);
 424
 425             /* Update potential sum for this i atom from the interaction with this j atom. */
 426             velecsum         = _mm_add_ps(velecsum,velec);
 427
 428             fscal            = felec;
 429
 430              /* Update vectorial force */
 431             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 432             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 433             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 434
 435             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 436             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 437             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 438
 439             /**************************
 440              * CALCULATE INTERACTIONS *
 441              **************************/
 442
 443             /* COULOMB ELECTROSTATICS */
 444             velec            = _mm_mul_ps(qq21,rinv21);
 445             felec            = _mm_mul_ps(velec,rinvsq21);
 446
 447             /* Update potential sum for this i atom from the interaction with this j atom. */
 448             velecsum         = _mm_add_ps(velecsum,velec);
 449
 450             fscal            = felec;
 451
 452              /* Update vectorial force */
 453             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 454             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 455             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 456
 457             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 458             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 459             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             /* COULOMB ELECTROSTATICS */
 466             velec            = _mm_mul_ps(qq22,rinv22);
 467             felec            = _mm_mul_ps(velec,rinvsq22);
 468
 469             /* Update potential sum for this i atom from the interaction with this j atom. */
 470             velecsum         = _mm_add_ps(velecsum,velec);
 471
 472             fscal            = felec;
 473
 474              /* Update vectorial force */
 475             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 476             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 477             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 478
 479             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 480             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 481             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 482
 483             /**************************
 484              * CALCULATE INTERACTIONS *
 485              **************************/
 486
 487             /* COULOMB ELECTROSTATICS */
 488             velec            = _mm_mul_ps(qq23,rinv23);
 489             felec            = _mm_mul_ps(velec,rinvsq23);
 490
 491             /* Update potential sum for this i atom from the interaction with this j atom. */
 492             velecsum         = _mm_add_ps(velecsum,velec);
 493
 494             fscal            = felec;
 495
 496              /* Update vectorial force */
 497             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 498             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 499             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 500
 501             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 502             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 503             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 504
 505             /**************************
 506              * CALCULATE INTERACTIONS *
 507              **************************/
 508
 509             /* COULOMB ELECTROSTATICS */
 510             velec            = _mm_mul_ps(qq31,rinv31);
 511             felec            = _mm_mul_ps(velec,rinvsq31);
 512
 513             /* Update potential sum for this i atom from the interaction with this j atom. */
 514             velecsum         = _mm_add_ps(velecsum,velec);
 515
 516             fscal            = felec;
 517
 518              /* Update vectorial force */
 519             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 520             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 521             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 522
 523             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 524             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 525             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 526
 527             /**************************
 528              * CALCULATE INTERACTIONS *
 529              **************************/
 530
 531             /* COULOMB ELECTROSTATICS */
 532             velec            = _mm_mul_ps(qq32,rinv32);
 533             felec            = _mm_mul_ps(velec,rinvsq32);
 534
 535             /* Update potential sum for this i atom from the interaction with this j atom. */
 536             velecsum         = _mm_add_ps(velecsum,velec);
 537
 538             fscal            = felec;
 539
 540              /* Update vectorial force */
 541             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 542             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 543             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 544
 545             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 546             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 547             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 548
 549             /**************************
 550              * CALCULATE INTERACTIONS *
 551              **************************/
 552
 553             /* COULOMB ELECTROSTATICS */
 554             velec            = _mm_mul_ps(qq33,rinv33);
 555             felec            = _mm_mul_ps(velec,rinvsq33);
 556
 557             /* Update potential sum for this i atom from the interaction with this j atom. */
 558             velecsum         = _mm_add_ps(velecsum,velec);
 559
 560             fscal            = felec;
 561
 562              /* Update vectorial force */
 563             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 564             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 565             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 566
 567             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 568             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 569             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 570
 571             fjptrA             = f+j_coord_offsetA;
 572             fjptrB             = f+j_coord_offsetB;
 573             fjptrC             = f+j_coord_offsetC;
 574             fjptrD             = f+j_coord_offsetD;
 575
 576             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 577                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 578                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 579
 580             /* Inner loop uses 341 flops */
 581         }
 582
 583         if(jidx<j_index_end)
 584         {
 585
 586             /* Get j neighbor index, and coordinate index */
 587             jnrlistA         = jjnr[jidx];
 588             jnrlistB         = jjnr[jidx+1];
 589             jnrlistC         = jjnr[jidx+2];
 590             jnrlistD         = jjnr[jidx+3];
 591             /* Sign of each element will be negative for non-real atoms.
 592              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 593              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 594              */
 595             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 596             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 597             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 598             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 599             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 600             j_coord_offsetA  = DIM*jnrA;
 601             j_coord_offsetB  = DIM*jnrB;
 602             j_coord_offsetC  = DIM*jnrC;
 603             j_coord_offsetD  = DIM*jnrD;
 604
 605             /* load j atom coordinates */
 606             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 607                                               x+j_coord_offsetC,x+j_coord_offsetD,
 608                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 609                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 610
 611             /* Calculate displacement vector */
 612             dx00             = _mm_sub_ps(ix0,jx0);
 613             dy00             = _mm_sub_ps(iy0,jy0);
 614             dz00             = _mm_sub_ps(iz0,jz0);
 615             dx11             = _mm_sub_ps(ix1,jx1);
 616             dy11             = _mm_sub_ps(iy1,jy1);
 617             dz11             = _mm_sub_ps(iz1,jz1);
 618             dx12             = _mm_sub_ps(ix1,jx2);
 619             dy12             = _mm_sub_ps(iy1,jy2);
 620             dz12             = _mm_sub_ps(iz1,jz2);
 621             dx13             = _mm_sub_ps(ix1,jx3);
 622             dy13             = _mm_sub_ps(iy1,jy3);
 623             dz13             = _mm_sub_ps(iz1,jz3);
 624             dx21             = _mm_sub_ps(ix2,jx1);
 625             dy21             = _mm_sub_ps(iy2,jy1);
 626             dz21             = _mm_sub_ps(iz2,jz1);
 627             dx22             = _mm_sub_ps(ix2,jx2);
 628             dy22             = _mm_sub_ps(iy2,jy2);
 629             dz22             = _mm_sub_ps(iz2,jz2);
 630             dx23             = _mm_sub_ps(ix2,jx3);
 631             dy23             = _mm_sub_ps(iy2,jy3);
 632             dz23             = _mm_sub_ps(iz2,jz3);
 633             dx31             = _mm_sub_ps(ix3,jx1);
 634             dy31             = _mm_sub_ps(iy3,jy1);
 635             dz31             = _mm_sub_ps(iz3,jz1);
 636             dx32             = _mm_sub_ps(ix3,jx2);
 637             dy32             = _mm_sub_ps(iy3,jy2);
 638             dz32             = _mm_sub_ps(iz3,jz2);
 639             dx33             = _mm_sub_ps(ix3,jx3);
 640             dy33             = _mm_sub_ps(iy3,jy3);
 641             dz33             = _mm_sub_ps(iz3,jz3);
 642
 643             /* Calculate squared distance and things based on it */
 644             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 645             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 646             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 647             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 648             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 649             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 650             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 651             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 652             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 653             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 654
 655             rinv00           = avx128fma_invsqrt_f(rsq00);
 656             rinv11           = avx128fma_invsqrt_f(rsq11);
 657             rinv12           = avx128fma_invsqrt_f(rsq12);
 658             rinv13           = avx128fma_invsqrt_f(rsq13);
 659             rinv21           = avx128fma_invsqrt_f(rsq21);
 660             rinv22           = avx128fma_invsqrt_f(rsq22);
 661             rinv23           = avx128fma_invsqrt_f(rsq23);
 662             rinv31           = avx128fma_invsqrt_f(rsq31);
 663             rinv32           = avx128fma_invsqrt_f(rsq32);
 664             rinv33           = avx128fma_invsqrt_f(rsq33);
 665
 666             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 667             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 668             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 669             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 670             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 671             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 672             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 673             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 674             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 675
 676             fjx0             = _mm_setzero_ps();
 677             fjy0             = _mm_setzero_ps();
 678             fjz0             = _mm_setzero_ps();
 679             fjx1             = _mm_setzero_ps();
 680             fjy1             = _mm_setzero_ps();
 681             fjz1             = _mm_setzero_ps();
 682             fjx2             = _mm_setzero_ps();
 683             fjy2             = _mm_setzero_ps();
 684             fjz2             = _mm_setzero_ps();
 685             fjx3             = _mm_setzero_ps();
 686             fjy3             = _mm_setzero_ps();
 687             fjz3             = _mm_setzero_ps();
 688
 689             /**************************
 690              * CALCULATE INTERACTIONS *
 691              **************************/
 692
 693             r00              = _mm_mul_ps(rsq00,rinv00);
 694             r00              = _mm_andnot_ps(dummy_mask,r00);
 695
 696             /* Calculate table index by multiplying r with table scale and truncate to integer */
 697             rt               = _mm_mul_ps(r00,vftabscale);
 698             vfitab           = _mm_cvttps_epi32(rt);
 699 #ifdef __XOP__
 700             vfeps            = _mm_frcz_ps(rt);
 701 #else
 702             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 703 #endif
 704             twovfeps         = _mm_add_ps(vfeps,vfeps);
 705             vfitab           = _mm_slli_epi32(vfitab,3);
 706
 707             /* CUBIC SPLINE TABLE DISPERSION */
 708             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 709             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 710             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 711             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 712             _MM_TRANSPOSE4_PS(Y,F,G,H);
 713             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 714             VV               = _mm_macc_ps(vfeps,Fp,Y);
 715             vvdw6            = _mm_mul_ps(c6_00,VV);
 716             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 717             fvdw6            = _mm_mul_ps(c6_00,FF);
 718
 719             /* CUBIC SPLINE TABLE REPULSION */
 720             vfitab           = _mm_add_epi32(vfitab,ifour);
 721             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 722             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 723             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 724             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 725             _MM_TRANSPOSE4_PS(Y,F,G,H);
 726             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 727             VV               = _mm_macc_ps(vfeps,Fp,Y);
 728             vvdw12           = _mm_mul_ps(c12_00,VV);
 729             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 730             fvdw12           = _mm_mul_ps(c12_00,FF);
 731             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 732             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 733
 734             /* Update potential sum for this i atom from the interaction with this j atom. */
 735             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 736             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 737
 738             fscal            = fvdw;
 739
 740             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 741
 742              /* Update vectorial force */
 743             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 744             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 745             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 746
 747             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 748             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 749             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 750
 751             /**************************
 752              * CALCULATE INTERACTIONS *
 753              **************************/
 754
 755             /* COULOMB ELECTROSTATICS */
 756             velec            = _mm_mul_ps(qq11,rinv11);
 757             felec            = _mm_mul_ps(velec,rinvsq11);
 758
 759             /* Update potential sum for this i atom from the interaction with this j atom. */
 760             velec            = _mm_andnot_ps(dummy_mask,velec);
 761             velecsum         = _mm_add_ps(velecsum,velec);
 762
 763             fscal            = felec;
 764
 765             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 766
 767              /* Update vectorial force */
 768             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 769             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 770             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 771
 772             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 773             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 774             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 775
 776             /**************************
 777              * CALCULATE INTERACTIONS *
 778              **************************/
 779
 780             /* COULOMB ELECTROSTATICS */
 781             velec            = _mm_mul_ps(qq12,rinv12);
 782             felec            = _mm_mul_ps(velec,rinvsq12);
 783
 784             /* Update potential sum for this i atom from the interaction with this j atom. */
 785             velec            = _mm_andnot_ps(dummy_mask,velec);
 786             velecsum         = _mm_add_ps(velecsum,velec);
 787
 788             fscal            = felec;
 789
 790             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 791
 792              /* Update vectorial force */
 793             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 794             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 795             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 796
 797             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 798             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 799             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 800
 801             /**************************
 802              * CALCULATE INTERACTIONS *
 803              **************************/
 804
 805             /* COULOMB ELECTROSTATICS */
 806             velec            = _mm_mul_ps(qq13,rinv13);
 807             felec            = _mm_mul_ps(velec,rinvsq13);
 808
 809             /* Update potential sum for this i atom from the interaction with this j atom. */
 810             velec            = _mm_andnot_ps(dummy_mask,velec);
 811             velecsum         = _mm_add_ps(velecsum,velec);
 812
 813             fscal            = felec;
 814
 815             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 816
 817              /* Update vectorial force */
 818             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 819             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 820             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 821
 822             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 823             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 824             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 825
 826             /**************************
 827              * CALCULATE INTERACTIONS *
 828              **************************/
 829
 830             /* COULOMB ELECTROSTATICS */
 831             velec            = _mm_mul_ps(qq21,rinv21);
 832             felec            = _mm_mul_ps(velec,rinvsq21);
 833
 834             /* Update potential sum for this i atom from the interaction with this j atom. */
 835             velec            = _mm_andnot_ps(dummy_mask,velec);
 836             velecsum         = _mm_add_ps(velecsum,velec);
 837
 838             fscal            = felec;
 839
 840             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 841
 842              /* Update vectorial force */
 843             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 844             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 845             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 846
 847             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 848             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 849             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 850
 851             /**************************
 852              * CALCULATE INTERACTIONS *
 853              **************************/
 854
 855             /* COULOMB ELECTROSTATICS */
 856             velec            = _mm_mul_ps(qq22,rinv22);
 857             felec            = _mm_mul_ps(velec,rinvsq22);
 858
 859             /* Update potential sum for this i atom from the interaction with this j atom. */
 860             velec            = _mm_andnot_ps(dummy_mask,velec);
 861             velecsum         = _mm_add_ps(velecsum,velec);
 862
 863             fscal            = felec;
 864
 865             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 866
 867              /* Update vectorial force */
 868             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 869             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 870             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 871
 872             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 873             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 874             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 875
 876             /**************************
 877              * CALCULATE INTERACTIONS *
 878              **************************/
 879
 880             /* COULOMB ELECTROSTATICS */
 881             velec            = _mm_mul_ps(qq23,rinv23);
 882             felec            = _mm_mul_ps(velec,rinvsq23);
 883
 884             /* Update potential sum for this i atom from the interaction with this j atom. */
 885             velec            = _mm_andnot_ps(dummy_mask,velec);
 886             velecsum         = _mm_add_ps(velecsum,velec);
 887
 888             fscal            = felec;
 889
 890             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 891
 892              /* Update vectorial force */
 893             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 894             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 895             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 896
 897             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 898             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 899             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 900
 901             /**************************
 902              * CALCULATE INTERACTIONS *
 903              **************************/
 904
 905             /* COULOMB ELECTROSTATICS */
 906             velec            = _mm_mul_ps(qq31,rinv31);
 907             felec            = _mm_mul_ps(velec,rinvsq31);
 908
 909             /* Update potential sum for this i atom from the interaction with this j atom. */
 910             velec            = _mm_andnot_ps(dummy_mask,velec);
 911             velecsum         = _mm_add_ps(velecsum,velec);
 912
 913             fscal            = felec;
 914
 915             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 916
 917              /* Update vectorial force */
 918             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 919             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 920             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 921
 922             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 923             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 924             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 925
 926             /**************************
 927              * CALCULATE INTERACTIONS *
 928              **************************/
 929
 930             /* COULOMB ELECTROSTATICS */
 931             velec            = _mm_mul_ps(qq32,rinv32);
 932             felec            = _mm_mul_ps(velec,rinvsq32);
 933
 934             /* Update potential sum for this i atom from the interaction with this j atom. */
 935             velec            = _mm_andnot_ps(dummy_mask,velec);
 936             velecsum         = _mm_add_ps(velecsum,velec);
 937
 938             fscal            = felec;
 939
 940             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 941
 942              /* Update vectorial force */
 943             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 944             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 945             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 946
 947             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 948             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 949             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 950
 951             /**************************
 952              * CALCULATE INTERACTIONS *
 953              **************************/
 954
 955             /* COULOMB ELECTROSTATICS */
 956             velec            = _mm_mul_ps(qq33,rinv33);
 957             felec            = _mm_mul_ps(velec,rinvsq33);
 958
 959             /* Update potential sum for this i atom from the interaction with this j atom. */
 960             velec            = _mm_andnot_ps(dummy_mask,velec);
 961             velecsum         = _mm_add_ps(velecsum,velec);
 962
 963             fscal            = felec;
 964
 965             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 966
 967              /* Update vectorial force */
 968             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 969             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 970             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 971
 972             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 973             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 974             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 975
 976             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 977             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 978             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 979             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 980
 981             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 982                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 983                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 984
 985             /* Inner loop uses 342 flops */
 986         }
 987
 988         /* End of innermost loop */
 989
 990         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 991                                               f+i_coord_offset,fshift+i_shift_offset);
 992
 993         ggid                        = gid[iidx];
 994         /* Update potential energies */
 995         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 996         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 997
 998         /* Increment number of inner iterations */
 999         inneriter                  += j_index_end - j_index_start;
1000
1001         /* Outer loop uses 26 flops */
1002     }
1003
1004     /* Increment number of outer iterations */
1005     outeriter        += nri;
1006
1007     /* Update outer/inner flops */
1008
1009     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*342);
1010 }
1011 /*
1012  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1013  * Electrostatics interaction: Coulomb
1014  * VdW interaction:            CubicSplineTable
1015  * Geometry:                   Water4-Water4
1016  * Calculate force/pot:        Force
1017  */
1018 void
1019 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1020                     (t_nblist                    * gmx_restrict       nlist,
1021                      rvec                        * gmx_restrict          xx,
1022                      rvec                        * gmx_restrict          ff,
1023                      struct t_forcerec           * gmx_restrict          fr,
1024                      t_mdatoms                   * gmx_restrict     mdatoms,
1025                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1026                      t_nrnb                      * gmx_restrict        nrnb)
1027 {
1028     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1029      * just 0 for non-waters.
1030      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1031      * jnr indices corresponding to data put in the four positions in the SIMD register.
1032      */
1033     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1034     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1035     int              jnrA,jnrB,jnrC,jnrD;
1036     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1037     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1038     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1039     real             rcutoff_scalar;
1040     real             *shiftvec,*fshift,*x,*f;
1041     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1042     real             scratch[4*DIM];
1043     __m128           fscal,rcutoff,rcutoff2,jidxall;
1044     int              vdwioffset0;
1045     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1046     int              vdwioffset1;
1047     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1048     int              vdwioffset2;
1049     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1050     int              vdwioffset3;
1051     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1052     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1053     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1054     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1055     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1056     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1057     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1058     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1059     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1060     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1061     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1062     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1063     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1064     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1065     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1066     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1067     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1068     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1069     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1070     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1071     real             *charge;
1072     int              nvdwtype;
1073     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1074     int              *vdwtype;
1075     real             *vdwparam;
1076     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1077     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1078     __m128i          vfitab;
1079     __m128i          ifour       = _mm_set1_epi32(4);
1080     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1081     real             *vftab;
1082     __m128           dummy_mask,cutoff_mask;
1083     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1084     __m128           one     = _mm_set1_ps(1.0);
1085     __m128           two     = _mm_set1_ps(2.0);
1086     x                = xx[0];
1087     f                = ff[0];
1088
1089     nri              = nlist->nri;
1090     iinr             = nlist->iinr;
1091     jindex           = nlist->jindex;
1092     jjnr             = nlist->jjnr;
1093     shiftidx         = nlist->shift;
1094     gid              = nlist->gid;
1095     shiftvec         = fr->shift_vec[0];
1096     fshift           = fr->fshift[0];
1097     facel            = _mm_set1_ps(fr->ic->epsfac);
1098     charge           = mdatoms->chargeA;
1099     nvdwtype         = fr->ntype;
1100     vdwparam         = fr->nbfp;
1101     vdwtype          = mdatoms->typeA;
1102
1103     vftab            = kernel_data->table_vdw->data;
1104     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1105
1106     /* Setup water-specific parameters */
1107     inr              = nlist->iinr[0];
1108     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1109     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1110     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1111     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1112
1113     jq1              = _mm_set1_ps(charge[inr+1]);
1114     jq2              = _mm_set1_ps(charge[inr+2]);
1115     jq3              = _mm_set1_ps(charge[inr+3]);
1116     vdwjidx0A        = 2*vdwtype[inr+0];
1117     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1118     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1119     qq11             = _mm_mul_ps(iq1,jq1);
1120     qq12             = _mm_mul_ps(iq1,jq2);
1121     qq13             = _mm_mul_ps(iq1,jq3);
1122     qq21             = _mm_mul_ps(iq2,jq1);
1123     qq22             = _mm_mul_ps(iq2,jq2);
1124     qq23             = _mm_mul_ps(iq2,jq3);
1125     qq31             = _mm_mul_ps(iq3,jq1);
1126     qq32             = _mm_mul_ps(iq3,jq2);
1127     qq33             = _mm_mul_ps(iq3,jq3);
1128
1129     /* Avoid stupid compiler warnings */
1130     jnrA = jnrB = jnrC = jnrD = 0;
1131     j_coord_offsetA = 0;
1132     j_coord_offsetB = 0;
1133     j_coord_offsetC = 0;
1134     j_coord_offsetD = 0;
1135
1136     outeriter        = 0;
1137     inneriter        = 0;
1138
1139     for(iidx=0;iidx<4*DIM;iidx++)
1140     {
1141         scratch[iidx] = 0.0;
1142     }
1143
1144     /* Start outer loop over neighborlists */
1145     for(iidx=0; iidx<nri; iidx++)
1146     {
1147         /* Load shift vector for this list */
1148         i_shift_offset   = DIM*shiftidx[iidx];
1149
1150         /* Load limits for loop over neighbors */
1151         j_index_start    = jindex[iidx];
1152         j_index_end      = jindex[iidx+1];
1153
1154         /* Get outer coordinate index */
1155         inr              = iinr[iidx];
1156         i_coord_offset   = DIM*inr;
1157
1158         /* Load i particle coords and add shift vector */
1159         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1160                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1161
1162         fix0             = _mm_setzero_ps();
1163         fiy0             = _mm_setzero_ps();
1164         fiz0             = _mm_setzero_ps();
1165         fix1             = _mm_setzero_ps();
1166         fiy1             = _mm_setzero_ps();
1167         fiz1             = _mm_setzero_ps();
1168         fix2             = _mm_setzero_ps();
1169         fiy2             = _mm_setzero_ps();
1170         fiz2             = _mm_setzero_ps();
1171         fix3             = _mm_setzero_ps();
1172         fiy3             = _mm_setzero_ps();
1173         fiz3             = _mm_setzero_ps();
1174
1175         /* Start inner kernel loop */
1176         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1177         {
1178
1179             /* Get j neighbor index, and coordinate index */
1180             jnrA             = jjnr[jidx];
1181             jnrB             = jjnr[jidx+1];
1182             jnrC             = jjnr[jidx+2];
1183             jnrD             = jjnr[jidx+3];
1184             j_coord_offsetA  = DIM*jnrA;
1185             j_coord_offsetB  = DIM*jnrB;
1186             j_coord_offsetC  = DIM*jnrC;
1187             j_coord_offsetD  = DIM*jnrD;
1188
1189             /* load j atom coordinates */
1190             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1191                                               x+j_coord_offsetC,x+j_coord_offsetD,
1192                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1193                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1194
1195             /* Calculate displacement vector */
1196             dx00             = _mm_sub_ps(ix0,jx0);
1197             dy00             = _mm_sub_ps(iy0,jy0);
1198             dz00             = _mm_sub_ps(iz0,jz0);
1199             dx11             = _mm_sub_ps(ix1,jx1);
1200             dy11             = _mm_sub_ps(iy1,jy1);
1201             dz11             = _mm_sub_ps(iz1,jz1);
1202             dx12             = _mm_sub_ps(ix1,jx2);
1203             dy12             = _mm_sub_ps(iy1,jy2);
1204             dz12             = _mm_sub_ps(iz1,jz2);
1205             dx13             = _mm_sub_ps(ix1,jx3);
1206             dy13             = _mm_sub_ps(iy1,jy3);
1207             dz13             = _mm_sub_ps(iz1,jz3);
1208             dx21             = _mm_sub_ps(ix2,jx1);
1209             dy21             = _mm_sub_ps(iy2,jy1);
1210             dz21             = _mm_sub_ps(iz2,jz1);
1211             dx22             = _mm_sub_ps(ix2,jx2);
1212             dy22             = _mm_sub_ps(iy2,jy2);
1213             dz22             = _mm_sub_ps(iz2,jz2);
1214             dx23             = _mm_sub_ps(ix2,jx3);
1215             dy23             = _mm_sub_ps(iy2,jy3);
1216             dz23             = _mm_sub_ps(iz2,jz3);
1217             dx31             = _mm_sub_ps(ix3,jx1);
1218             dy31             = _mm_sub_ps(iy3,jy1);
1219             dz31             = _mm_sub_ps(iz3,jz1);
1220             dx32             = _mm_sub_ps(ix3,jx2);
1221             dy32             = _mm_sub_ps(iy3,jy2);
1222             dz32             = _mm_sub_ps(iz3,jz2);
1223             dx33             = _mm_sub_ps(ix3,jx3);
1224             dy33             = _mm_sub_ps(iy3,jy3);
1225             dz33             = _mm_sub_ps(iz3,jz3);
1226
1227             /* Calculate squared distance and things based on it */
1228             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1229             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1230             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1231             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1232             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1233             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1234             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1235             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1236             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1237             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1238
1239             rinv00           = avx128fma_invsqrt_f(rsq00);
1240             rinv11           = avx128fma_invsqrt_f(rsq11);
1241             rinv12           = avx128fma_invsqrt_f(rsq12);
1242             rinv13           = avx128fma_invsqrt_f(rsq13);
1243             rinv21           = avx128fma_invsqrt_f(rsq21);
1244             rinv22           = avx128fma_invsqrt_f(rsq22);
1245             rinv23           = avx128fma_invsqrt_f(rsq23);
1246             rinv31           = avx128fma_invsqrt_f(rsq31);
1247             rinv32           = avx128fma_invsqrt_f(rsq32);
1248             rinv33           = avx128fma_invsqrt_f(rsq33);
1249
1250             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1251             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1252             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1253             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1254             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1255             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1256             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1257             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1258             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1259
1260             fjx0             = _mm_setzero_ps();
1261             fjy0             = _mm_setzero_ps();
1262             fjz0             = _mm_setzero_ps();
1263             fjx1             = _mm_setzero_ps();
1264             fjy1             = _mm_setzero_ps();
1265             fjz1             = _mm_setzero_ps();
1266             fjx2             = _mm_setzero_ps();
1267             fjy2             = _mm_setzero_ps();
1268             fjz2             = _mm_setzero_ps();
1269             fjx3             = _mm_setzero_ps();
1270             fjy3             = _mm_setzero_ps();
1271             fjz3             = _mm_setzero_ps();
1272
1273             /**************************
1274              * CALCULATE INTERACTIONS *
1275              **************************/
1276
1277             r00              = _mm_mul_ps(rsq00,rinv00);
1278
1279             /* Calculate table index by multiplying r with table scale and truncate to integer */
1280             rt               = _mm_mul_ps(r00,vftabscale);
1281             vfitab           = _mm_cvttps_epi32(rt);
1282 #ifdef __XOP__
1283             vfeps            = _mm_frcz_ps(rt);
1284 #else
1285             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1286 #endif
1287             twovfeps         = _mm_add_ps(vfeps,vfeps);
1288             vfitab           = _mm_slli_epi32(vfitab,3);
1289
1290             /* CUBIC SPLINE TABLE DISPERSION */
1291             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1292             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1293             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1294             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1295             _MM_TRANSPOSE4_PS(Y,F,G,H);
1296             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1297             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1298             fvdw6            = _mm_mul_ps(c6_00,FF);
1299
1300             /* CUBIC SPLINE TABLE REPULSION */
1301             vfitab           = _mm_add_epi32(vfitab,ifour);
1302             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1303             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1304             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1305             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1306             _MM_TRANSPOSE4_PS(Y,F,G,H);
1307             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1308             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1309             fvdw12           = _mm_mul_ps(c12_00,FF);
1310             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1311
1312             fscal            = fvdw;
1313
1314              /* Update vectorial force */
1315             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1316             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1317             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1318
1319             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1320             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1321             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1322
1323             /**************************
1324              * CALCULATE INTERACTIONS *
1325              **************************/
1326
1327             /* COULOMB ELECTROSTATICS */
1328             velec            = _mm_mul_ps(qq11,rinv11);
1329             felec            = _mm_mul_ps(velec,rinvsq11);
1330
1331             fscal            = felec;
1332
1333              /* Update vectorial force */
1334             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1335             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1336             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1337
1338             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1339             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1340             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1341
1342             /**************************
1343              * CALCULATE INTERACTIONS *
1344              **************************/
1345
1346             /* COULOMB ELECTROSTATICS */
1347             velec            = _mm_mul_ps(qq12,rinv12);
1348             felec            = _mm_mul_ps(velec,rinvsq12);
1349
1350             fscal            = felec;
1351
1352              /* Update vectorial force */
1353             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1354             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1355             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1356
1357             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1358             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1359             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1360
1361             /**************************
1362              * CALCULATE INTERACTIONS *
1363              **************************/
1364
1365             /* COULOMB ELECTROSTATICS */
1366             velec            = _mm_mul_ps(qq13,rinv13);
1367             felec            = _mm_mul_ps(velec,rinvsq13);
1368
1369             fscal            = felec;
1370
1371              /* Update vectorial force */
1372             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1373             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1374             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1375
1376             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1377             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1378             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1379
1380             /**************************
1381              * CALCULATE INTERACTIONS *
1382              **************************/
1383
1384             /* COULOMB ELECTROSTATICS */
1385             velec            = _mm_mul_ps(qq21,rinv21);
1386             felec            = _mm_mul_ps(velec,rinvsq21);
1387
1388             fscal            = felec;
1389
1390              /* Update vectorial force */
1391             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1392             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1393             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1394
1395             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1396             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1397             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1398
1399             /**************************
1400              * CALCULATE INTERACTIONS *
1401              **************************/
1402
1403             /* COULOMB ELECTROSTATICS */
1404             velec            = _mm_mul_ps(qq22,rinv22);
1405             felec            = _mm_mul_ps(velec,rinvsq22);
1406
1407             fscal            = felec;
1408
1409              /* Update vectorial force */
1410             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1411             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1412             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1413
1414             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1415             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1416             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1417
1418             /**************************
1419              * CALCULATE INTERACTIONS *
1420              **************************/
1421
1422             /* COULOMB ELECTROSTATICS */
1423             velec            = _mm_mul_ps(qq23,rinv23);
1424             felec            = _mm_mul_ps(velec,rinvsq23);
1425
1426             fscal            = felec;
1427
1428              /* Update vectorial force */
1429             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1430             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1431             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1432
1433             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1434             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1435             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1436
1437             /**************************
1438              * CALCULATE INTERACTIONS *
1439              **************************/
1440
1441             /* COULOMB ELECTROSTATICS */
1442             velec            = _mm_mul_ps(qq31,rinv31);
1443             felec            = _mm_mul_ps(velec,rinvsq31);
1444
1445             fscal            = felec;
1446
1447              /* Update vectorial force */
1448             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1449             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1450             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1451
1452             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1453             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1454             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1455
1456             /**************************
1457              * CALCULATE INTERACTIONS *
1458              **************************/
1459
1460             /* COULOMB ELECTROSTATICS */
1461             velec            = _mm_mul_ps(qq32,rinv32);
1462             felec            = _mm_mul_ps(velec,rinvsq32);
1463
1464             fscal            = felec;
1465
1466              /* Update vectorial force */
1467             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1468             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1469             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1470
1471             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1472             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1473             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1474
1475             /**************************
1476              * CALCULATE INTERACTIONS *
1477              **************************/
1478
1479             /* COULOMB ELECTROSTATICS */
1480             velec            = _mm_mul_ps(qq33,rinv33);
1481             felec            = _mm_mul_ps(velec,rinvsq33);
1482
1483             fscal            = felec;
1484
1485              /* Update vectorial force */
1486             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1487             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1488             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1489
1490             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1491             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1492             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1493
1494             fjptrA             = f+j_coord_offsetA;
1495             fjptrB             = f+j_coord_offsetB;
1496             fjptrC             = f+j_coord_offsetC;
1497             fjptrD             = f+j_coord_offsetD;
1498
1499             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1500                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1501                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1502
1503             /* Inner loop uses 324 flops */
1504         }
1505
1506         if(jidx<j_index_end)
1507         {
1508
1509             /* Get j neighbor index, and coordinate index */
1510             jnrlistA         = jjnr[jidx];
1511             jnrlistB         = jjnr[jidx+1];
1512             jnrlistC         = jjnr[jidx+2];
1513             jnrlistD         = jjnr[jidx+3];
1514             /* Sign of each element will be negative for non-real atoms.
1515              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1516              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1517              */
1518             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1519             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1520             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1521             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1522             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1523             j_coord_offsetA  = DIM*jnrA;
1524             j_coord_offsetB  = DIM*jnrB;
1525             j_coord_offsetC  = DIM*jnrC;
1526             j_coord_offsetD  = DIM*jnrD;
1527
1528             /* load j atom coordinates */
1529             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1530                                               x+j_coord_offsetC,x+j_coord_offsetD,
1531                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1532                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1533
1534             /* Calculate displacement vector */
1535             dx00             = _mm_sub_ps(ix0,jx0);
1536             dy00             = _mm_sub_ps(iy0,jy0);
1537             dz00             = _mm_sub_ps(iz0,jz0);
1538             dx11             = _mm_sub_ps(ix1,jx1);
1539             dy11             = _mm_sub_ps(iy1,jy1);
1540             dz11             = _mm_sub_ps(iz1,jz1);
1541             dx12             = _mm_sub_ps(ix1,jx2);
1542             dy12             = _mm_sub_ps(iy1,jy2);
1543             dz12             = _mm_sub_ps(iz1,jz2);
1544             dx13             = _mm_sub_ps(ix1,jx3);
1545             dy13             = _mm_sub_ps(iy1,jy3);
1546             dz13             = _mm_sub_ps(iz1,jz3);
1547             dx21             = _mm_sub_ps(ix2,jx1);
1548             dy21             = _mm_sub_ps(iy2,jy1);
1549             dz21             = _mm_sub_ps(iz2,jz1);
1550             dx22             = _mm_sub_ps(ix2,jx2);
1551             dy22             = _mm_sub_ps(iy2,jy2);
1552             dz22             = _mm_sub_ps(iz2,jz2);
1553             dx23             = _mm_sub_ps(ix2,jx3);
1554             dy23             = _mm_sub_ps(iy2,jy3);
1555             dz23             = _mm_sub_ps(iz2,jz3);
1556             dx31             = _mm_sub_ps(ix3,jx1);
1557             dy31             = _mm_sub_ps(iy3,jy1);
1558             dz31             = _mm_sub_ps(iz3,jz1);
1559             dx32             = _mm_sub_ps(ix3,jx2);
1560             dy32             = _mm_sub_ps(iy3,jy2);
1561             dz32             = _mm_sub_ps(iz3,jz2);
1562             dx33             = _mm_sub_ps(ix3,jx3);
1563             dy33             = _mm_sub_ps(iy3,jy3);
1564             dz33             = _mm_sub_ps(iz3,jz3);
1565
1566             /* Calculate squared distance and things based on it */
1567             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1568             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1569             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1570             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1571             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1572             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1573             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1574             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1575             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1576             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1577
1578             rinv00           = avx128fma_invsqrt_f(rsq00);
1579             rinv11           = avx128fma_invsqrt_f(rsq11);
1580             rinv12           = avx128fma_invsqrt_f(rsq12);
1581             rinv13           = avx128fma_invsqrt_f(rsq13);
1582             rinv21           = avx128fma_invsqrt_f(rsq21);
1583             rinv22           = avx128fma_invsqrt_f(rsq22);
1584             rinv23           = avx128fma_invsqrt_f(rsq23);
1585             rinv31           = avx128fma_invsqrt_f(rsq31);
1586             rinv32           = avx128fma_invsqrt_f(rsq32);
1587             rinv33           = avx128fma_invsqrt_f(rsq33);
1588
1589             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1590             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1591             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1592             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1593             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1594             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1595             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1596             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1597             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1598
1599             fjx0             = _mm_setzero_ps();
1600             fjy0             = _mm_setzero_ps();
1601             fjz0             = _mm_setzero_ps();
1602             fjx1             = _mm_setzero_ps();
1603             fjy1             = _mm_setzero_ps();
1604             fjz1             = _mm_setzero_ps();
1605             fjx2             = _mm_setzero_ps();
1606             fjy2             = _mm_setzero_ps();
1607             fjz2             = _mm_setzero_ps();
1608             fjx3             = _mm_setzero_ps();
1609             fjy3             = _mm_setzero_ps();
1610             fjz3             = _mm_setzero_ps();
1611
1612             /**************************
1613              * CALCULATE INTERACTIONS *
1614              **************************/
1615
1616             r00              = _mm_mul_ps(rsq00,rinv00);
1617             r00              = _mm_andnot_ps(dummy_mask,r00);
1618
1619             /* Calculate table index by multiplying r with table scale and truncate to integer */
1620             rt               = _mm_mul_ps(r00,vftabscale);
1621             vfitab           = _mm_cvttps_epi32(rt);
1622 #ifdef __XOP__
1623             vfeps            = _mm_frcz_ps(rt);
1624 #else
1625             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1626 #endif
1627             twovfeps         = _mm_add_ps(vfeps,vfeps);
1628             vfitab           = _mm_slli_epi32(vfitab,3);
1629
1630             /* CUBIC SPLINE TABLE DISPERSION */
1631             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1632             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1633             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1634             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1635             _MM_TRANSPOSE4_PS(Y,F,G,H);
1636             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1637             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1638             fvdw6            = _mm_mul_ps(c6_00,FF);
1639
1640             /* CUBIC SPLINE TABLE REPULSION */
1641             vfitab           = _mm_add_epi32(vfitab,ifour);
1642             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1643             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1644             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1645             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1646             _MM_TRANSPOSE4_PS(Y,F,G,H);
1647             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1648             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1649             fvdw12           = _mm_mul_ps(c12_00,FF);
1650             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1651
1652             fscal            = fvdw;
1653
1654             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1655
1656              /* Update vectorial force */
1657             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1658             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1659             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1660
1661             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1662             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1663             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1664
1665             /**************************
1666              * CALCULATE INTERACTIONS *
1667              **************************/
1668
1669             /* COULOMB ELECTROSTATICS */
1670             velec            = _mm_mul_ps(qq11,rinv11);
1671             felec            = _mm_mul_ps(velec,rinvsq11);
1672
1673             fscal            = felec;
1674
1675             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1676
1677              /* Update vectorial force */
1678             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1679             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1680             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1681
1682             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1683             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1684             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1685
1686             /**************************
1687              * CALCULATE INTERACTIONS *
1688              **************************/
1689
1690             /* COULOMB ELECTROSTATICS */
1691             velec            = _mm_mul_ps(qq12,rinv12);
1692             felec            = _mm_mul_ps(velec,rinvsq12);
1693
1694             fscal            = felec;
1695
1696             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1697
1698              /* Update vectorial force */
1699             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1700             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1701             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1702
1703             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1704             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1705             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1706
1707             /**************************
1708              * CALCULATE INTERACTIONS *
1709              **************************/
1710
1711             /* COULOMB ELECTROSTATICS */
1712             velec            = _mm_mul_ps(qq13,rinv13);
1713             felec            = _mm_mul_ps(velec,rinvsq13);
1714
1715             fscal            = felec;
1716
1717             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1718
1719              /* Update vectorial force */
1720             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1721             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1722             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1723
1724             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1725             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1726             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1727
1728             /**************************
1729              * CALCULATE INTERACTIONS *
1730              **************************/
1731
1732             /* COULOMB ELECTROSTATICS */
1733             velec            = _mm_mul_ps(qq21,rinv21);
1734             felec            = _mm_mul_ps(velec,rinvsq21);
1735
1736             fscal            = felec;
1737
1738             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1739
1740              /* Update vectorial force */
1741             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1742             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1743             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1744
1745             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1746             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1747             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1748
1749             /**************************
1750              * CALCULATE INTERACTIONS *
1751              **************************/
1752
1753             /* COULOMB ELECTROSTATICS */
1754             velec            = _mm_mul_ps(qq22,rinv22);
1755             felec            = _mm_mul_ps(velec,rinvsq22);
1756
1757             fscal            = felec;
1758
1759             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1760
1761              /* Update vectorial force */
1762             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1763             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1764             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1765
1766             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1767             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1768             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1769
1770             /**************************
1771              * CALCULATE INTERACTIONS *
1772              **************************/
1773
1774             /* COULOMB ELECTROSTATICS */
1775             velec            = _mm_mul_ps(qq23,rinv23);
1776             felec            = _mm_mul_ps(velec,rinvsq23);
1777
1778             fscal            = felec;
1779
1780             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1781
1782              /* Update vectorial force */
1783             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1784             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1785             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1786
1787             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1788             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1789             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1790
1791             /**************************
1792              * CALCULATE INTERACTIONS *
1793              **************************/
1794
1795             /* COULOMB ELECTROSTATICS */
1796             velec            = _mm_mul_ps(qq31,rinv31);
1797             felec            = _mm_mul_ps(velec,rinvsq31);
1798
1799             fscal            = felec;
1800
1801             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1802
1803              /* Update vectorial force */
1804             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1805             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1806             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1807
1808             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1809             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1810             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1811
1812             /**************************
1813              * CALCULATE INTERACTIONS *
1814              **************************/
1815
1816             /* COULOMB ELECTROSTATICS */
1817             velec            = _mm_mul_ps(qq32,rinv32);
1818             felec            = _mm_mul_ps(velec,rinvsq32);
1819
1820             fscal            = felec;
1821
1822             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1823
1824              /* Update vectorial force */
1825             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1826             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1827             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1828
1829             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1830             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1831             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1832
1833             /**************************
1834              * CALCULATE INTERACTIONS *
1835              **************************/
1836
1837             /* COULOMB ELECTROSTATICS */
1838             velec            = _mm_mul_ps(qq33,rinv33);
1839             felec            = _mm_mul_ps(velec,rinvsq33);
1840
1841             fscal            = felec;
1842
1843             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1844
1845              /* Update vectorial force */
1846             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1847             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1848             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1849
1850             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1851             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1852             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1853
1854             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1855             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1856             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1857             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1858
1859             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1860                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1861                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1862
1863             /* Inner loop uses 325 flops */
1864         }
1865
1866         /* End of innermost loop */
1867
1868         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1869                                               f+i_coord_offset,fshift+i_shift_offset);
1870
1871         /* Increment number of inner iterations */
1872         inneriter                  += j_index_end - j_index_start;
1873
1874         /* Outer loop uses 24 flops */
1875     }
1876
1877     /* Increment number of outer iterations */
1878     outeriter        += nri;
1879
1880     /* Update outer/inner flops */
1881
1882     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*325);
1883 }