src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRF_VdwCSTab_GeomW4W4_avx_128_fma_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_single.h"
  34 #include "kernelutil_x86_avx_128_fma_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_avx_128_fma_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_avx_128_fma_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwioffset3;
  76     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  77     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  78     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  79     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  80     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  81     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  82     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  83     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  84     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  85     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  86     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  87     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  88     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  89     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  90     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  91     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  92     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  93     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  94     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  95     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  96     real             *charge;
  97     int              nvdwtype;
  98     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 102     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 103     __m128i          vfitab;
 104     __m128i          ifour       = _mm_set1_epi32(4);
 105     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 106     real             *vftab;
 107     __m128           dummy_mask,cutoff_mask;
 108     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 109     __m128           one     = _mm_set1_ps(1.0);
 110     __m128           two     = _mm_set1_ps(2.0);
 111     x                = xx[0];
 112     f                = ff[0];
 113
 114     nri              = nlist->nri;
 115     iinr             = nlist->iinr;
 116     jindex           = nlist->jindex;
 117     jjnr             = nlist->jjnr;
 118     shiftidx         = nlist->shift;
 119     gid              = nlist->gid;
 120     shiftvec         = fr->shift_vec[0];
 121     fshift           = fr->fshift[0];
 122     facel            = _mm_set1_ps(fr->epsfac);
 123     charge           = mdatoms->chargeA;
 124     krf              = _mm_set1_ps(fr->ic->k_rf);
 125     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 126     crf              = _mm_set1_ps(fr->ic->c_rf);
 127     nvdwtype         = fr->ntype;
 128     vdwparam         = fr->nbfp;
 129     vdwtype          = mdatoms->typeA;
 130
 131     vftab            = kernel_data->table_vdw->data;
 132     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 133
 134     /* Setup water-specific parameters */
 135     inr              = nlist->iinr[0];
 136     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 137     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 138     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 139     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 140
 141     jq1              = _mm_set1_ps(charge[inr+1]);
 142     jq2              = _mm_set1_ps(charge[inr+2]);
 143     jq3              = _mm_set1_ps(charge[inr+3]);
 144     vdwjidx0A        = 2*vdwtype[inr+0];
 145     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 146     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 147     qq11             = _mm_mul_ps(iq1,jq1);
 148     qq12             = _mm_mul_ps(iq1,jq2);
 149     qq13             = _mm_mul_ps(iq1,jq3);
 150     qq21             = _mm_mul_ps(iq2,jq1);
 151     qq22             = _mm_mul_ps(iq2,jq2);
 152     qq23             = _mm_mul_ps(iq2,jq3);
 153     qq31             = _mm_mul_ps(iq3,jq1);
 154     qq32             = _mm_mul_ps(iq3,jq2);
 155     qq33             = _mm_mul_ps(iq3,jq3);
 156
 157     /* Avoid stupid compiler warnings */
 158     jnrA = jnrB = jnrC = jnrD = 0;
 159     j_coord_offsetA = 0;
 160     j_coord_offsetB = 0;
 161     j_coord_offsetC = 0;
 162     j_coord_offsetD = 0;
 163
 164     outeriter        = 0;
 165     inneriter        = 0;
 166
 167     for(iidx=0;iidx<4*DIM;iidx++)
 168     {
 169         scratch[iidx] = 0.0;
 170     }
 171
 172     /* Start outer loop over neighborlists */
 173     for(iidx=0; iidx<nri; iidx++)
 174     {
 175         /* Load shift vector for this list */
 176         i_shift_offset   = DIM*shiftidx[iidx];
 177
 178         /* Load limits for loop over neighbors */
 179         j_index_start    = jindex[iidx];
 180         j_index_end      = jindex[iidx+1];
 181
 182         /* Get outer coordinate index */
 183         inr              = iinr[iidx];
 184         i_coord_offset   = DIM*inr;
 185
 186         /* Load i particle coords and add shift vector */
 187         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 188                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 189
 190         fix0             = _mm_setzero_ps();
 191         fiy0             = _mm_setzero_ps();
 192         fiz0             = _mm_setzero_ps();
 193         fix1             = _mm_setzero_ps();
 194         fiy1             = _mm_setzero_ps();
 195         fiz1             = _mm_setzero_ps();
 196         fix2             = _mm_setzero_ps();
 197         fiy2             = _mm_setzero_ps();
 198         fiz2             = _mm_setzero_ps();
 199         fix3             = _mm_setzero_ps();
 200         fiy3             = _mm_setzero_ps();
 201         fiz3             = _mm_setzero_ps();
 202
 203         /* Reset potential sums */
 204         velecsum         = _mm_setzero_ps();
 205         vvdwsum          = _mm_setzero_ps();
 206
 207         /* Start inner kernel loop */
 208         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 209         {
 210
 211             /* Get j neighbor index, and coordinate index */
 212             jnrA             = jjnr[jidx];
 213             jnrB             = jjnr[jidx+1];
 214             jnrC             = jjnr[jidx+2];
 215             jnrD             = jjnr[jidx+3];
 216             j_coord_offsetA  = DIM*jnrA;
 217             j_coord_offsetB  = DIM*jnrB;
 218             j_coord_offsetC  = DIM*jnrC;
 219             j_coord_offsetD  = DIM*jnrD;
 220
 221             /* load j atom coordinates */
 222             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 223                                               x+j_coord_offsetC,x+j_coord_offsetD,
 224                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 225                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 226
 227             /* Calculate displacement vector */
 228             dx00             = _mm_sub_ps(ix0,jx0);
 229             dy00             = _mm_sub_ps(iy0,jy0);
 230             dz00             = _mm_sub_ps(iz0,jz0);
 231             dx11             = _mm_sub_ps(ix1,jx1);
 232             dy11             = _mm_sub_ps(iy1,jy1);
 233             dz11             = _mm_sub_ps(iz1,jz1);
 234             dx12             = _mm_sub_ps(ix1,jx2);
 235             dy12             = _mm_sub_ps(iy1,jy2);
 236             dz12             = _mm_sub_ps(iz1,jz2);
 237             dx13             = _mm_sub_ps(ix1,jx3);
 238             dy13             = _mm_sub_ps(iy1,jy3);
 239             dz13             = _mm_sub_ps(iz1,jz3);
 240             dx21             = _mm_sub_ps(ix2,jx1);
 241             dy21             = _mm_sub_ps(iy2,jy1);
 242             dz21             = _mm_sub_ps(iz2,jz1);
 243             dx22             = _mm_sub_ps(ix2,jx2);
 244             dy22             = _mm_sub_ps(iy2,jy2);
 245             dz22             = _mm_sub_ps(iz2,jz2);
 246             dx23             = _mm_sub_ps(ix2,jx3);
 247             dy23             = _mm_sub_ps(iy2,jy3);
 248             dz23             = _mm_sub_ps(iz2,jz3);
 249             dx31             = _mm_sub_ps(ix3,jx1);
 250             dy31             = _mm_sub_ps(iy3,jy1);
 251             dz31             = _mm_sub_ps(iz3,jz1);
 252             dx32             = _mm_sub_ps(ix3,jx2);
 253             dy32             = _mm_sub_ps(iy3,jy2);
 254             dz32             = _mm_sub_ps(iz3,jz2);
 255             dx33             = _mm_sub_ps(ix3,jx3);
 256             dy33             = _mm_sub_ps(iy3,jy3);
 257             dz33             = _mm_sub_ps(iz3,jz3);
 258
 259             /* Calculate squared distance and things based on it */
 260             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 261             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 262             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 263             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 264             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 265             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 266             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 267             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 268             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 269             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 270
 271             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 272             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 273             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 274             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 275             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 276             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 277             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 278             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 279             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 280             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 281
 282             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 283             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 284             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 285             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 286             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 287             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 288             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 289             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 290             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 291
 292             fjx0             = _mm_setzero_ps();
 293             fjy0             = _mm_setzero_ps();
 294             fjz0             = _mm_setzero_ps();
 295             fjx1             = _mm_setzero_ps();
 296             fjy1             = _mm_setzero_ps();
 297             fjz1             = _mm_setzero_ps();
 298             fjx2             = _mm_setzero_ps();
 299             fjy2             = _mm_setzero_ps();
 300             fjz2             = _mm_setzero_ps();
 301             fjx3             = _mm_setzero_ps();
 302             fjy3             = _mm_setzero_ps();
 303             fjz3             = _mm_setzero_ps();
 304
 305             /**************************
 306              * CALCULATE INTERACTIONS *
 307              **************************/
 308
 309             r00              = _mm_mul_ps(rsq00,rinv00);
 310
 311             /* Calculate table index by multiplying r with table scale and truncate to integer */
 312             rt               = _mm_mul_ps(r00,vftabscale);
 313             vfitab           = _mm_cvttps_epi32(rt);
 314 #ifdef __XOP__
 315             vfeps            = _mm_frcz_ps(rt);
 316 #else
 317             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 318 #endif
 319             twovfeps         = _mm_add_ps(vfeps,vfeps);
 320             vfitab           = _mm_slli_epi32(vfitab,3);
 321
 322             /* CUBIC SPLINE TABLE DISPERSION */
 323             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 324             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 325             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 326             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 327             _MM_TRANSPOSE4_PS(Y,F,G,H);
 328             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 329             VV               = _mm_macc_ps(vfeps,Fp,Y);
 330             vvdw6            = _mm_mul_ps(c6_00,VV);
 331             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 332             fvdw6            = _mm_mul_ps(c6_00,FF);
 333
 334             /* CUBIC SPLINE TABLE REPULSION */
 335             vfitab           = _mm_add_epi32(vfitab,ifour);
 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             vvdw12           = _mm_mul_ps(c12_00,VV);
 344             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 345             fvdw12           = _mm_mul_ps(c12_00,FF);
 346             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 347             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 348
 349             /* Update potential sum for this i atom from the interaction with this j atom. */
 350             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 351
 352             fscal            = fvdw;
 353
 354              /* Update vectorial force */
 355             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 356             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 357             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 358
 359             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 360             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 361             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 362
 363             /**************************
 364              * CALCULATE INTERACTIONS *
 365              **************************/
 366
 367             /* REACTION-FIELD ELECTROSTATICS */
 368             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 369             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 370
 371             /* Update potential sum for this i atom from the interaction with this j atom. */
 372             velecsum         = _mm_add_ps(velecsum,velec);
 373
 374             fscal            = felec;
 375
 376              /* Update vectorial force */
 377             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 378             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 379             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 380
 381             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 382             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 383             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 384
 385             /**************************
 386              * CALCULATE INTERACTIONS *
 387              **************************/
 388
 389             /* REACTION-FIELD ELECTROSTATICS */
 390             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 391             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 392
 393             /* Update potential sum for this i atom from the interaction with this j atom. */
 394             velecsum         = _mm_add_ps(velecsum,velec);
 395
 396             fscal            = felec;
 397
 398              /* Update vectorial force */
 399             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 400             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 401             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 402
 403             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 404             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 405             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             /* REACTION-FIELD ELECTROSTATICS */
 412             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
 413             felec            = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
 414
 415             /* Update potential sum for this i atom from the interaction with this j atom. */
 416             velecsum         = _mm_add_ps(velecsum,velec);
 417
 418             fscal            = felec;
 419
 420              /* Update vectorial force */
 421             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 422             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 423             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 424
 425             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 426             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 427             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 428
 429             /**************************
 430              * CALCULATE INTERACTIONS *
 431              **************************/
 432
 433             /* REACTION-FIELD ELECTROSTATICS */
 434             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 435             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 436
 437             /* Update potential sum for this i atom from the interaction with this j atom. */
 438             velecsum         = _mm_add_ps(velecsum,velec);
 439
 440             fscal            = felec;
 441
 442              /* Update vectorial force */
 443             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 444             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 445             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 446
 447             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 448             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 449             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 450
 451             /**************************
 452              * CALCULATE INTERACTIONS *
 453              **************************/
 454
 455             /* REACTION-FIELD ELECTROSTATICS */
 456             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
 457             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
 458
 459             /* Update potential sum for this i atom from the interaction with this j atom. */
 460             velecsum         = _mm_add_ps(velecsum,velec);
 461
 462             fscal            = felec;
 463
 464              /* Update vectorial force */
 465             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 466             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 467             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 468
 469             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 470             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 471             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             /* REACTION-FIELD ELECTROSTATICS */
 478             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
 479             felec            = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
 480
 481             /* Update potential sum for this i atom from the interaction with this j atom. */
 482             velecsum         = _mm_add_ps(velecsum,velec);
 483
 484             fscal            = felec;
 485
 486              /* Update vectorial force */
 487             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 488             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 489             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 490
 491             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 492             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 493             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 494
 495             /**************************
 496              * CALCULATE INTERACTIONS *
 497              **************************/
 498
 499             /* REACTION-FIELD ELECTROSTATICS */
 500             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
 501             felec            = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
 502
 503             /* Update potential sum for this i atom from the interaction with this j atom. */
 504             velecsum         = _mm_add_ps(velecsum,velec);
 505
 506             fscal            = felec;
 507
 508              /* Update vectorial force */
 509             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 510             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 511             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 512
 513             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 514             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 515             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 516
 517             /**************************
 518              * CALCULATE INTERACTIONS *
 519              **************************/
 520
 521             /* REACTION-FIELD ELECTROSTATICS */
 522             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
 523             felec            = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
 524
 525             /* Update potential sum for this i atom from the interaction with this j atom. */
 526             velecsum         = _mm_add_ps(velecsum,velec);
 527
 528             fscal            = felec;
 529
 530              /* Update vectorial force */
 531             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 532             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 533             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 534
 535             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 536             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 537             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 538
 539             /**************************
 540              * CALCULATE INTERACTIONS *
 541              **************************/
 542
 543             /* REACTION-FIELD ELECTROSTATICS */
 544             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
 545             felec            = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
 546
 547             /* Update potential sum for this i atom from the interaction with this j atom. */
 548             velecsum         = _mm_add_ps(velecsum,velec);
 549
 550             fscal            = felec;
 551
 552              /* Update vectorial force */
 553             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 554             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 555             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 556
 557             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 558             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 559             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 560
 561             fjptrA             = f+j_coord_offsetA;
 562             fjptrB             = f+j_coord_offsetB;
 563             fjptrC             = f+j_coord_offsetC;
 564             fjptrD             = f+j_coord_offsetD;
 565
 566             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 567                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 568                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 569
 570             /* Inner loop uses 377 flops */
 571         }
 572
 573         if(jidx<j_index_end)
 574         {
 575
 576             /* Get j neighbor index, and coordinate index */
 577             jnrlistA         = jjnr[jidx];
 578             jnrlistB         = jjnr[jidx+1];
 579             jnrlistC         = jjnr[jidx+2];
 580             jnrlistD         = jjnr[jidx+3];
 581             /* Sign of each element will be negative for non-real atoms.
 582              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 583              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 584              */
 585             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 586             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 587             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 588             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 589             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 590             j_coord_offsetA  = DIM*jnrA;
 591             j_coord_offsetB  = DIM*jnrB;
 592             j_coord_offsetC  = DIM*jnrC;
 593             j_coord_offsetD  = DIM*jnrD;
 594
 595             /* load j atom coordinates */
 596             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 597                                               x+j_coord_offsetC,x+j_coord_offsetD,
 598                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 599                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 600
 601             /* Calculate displacement vector */
 602             dx00             = _mm_sub_ps(ix0,jx0);
 603             dy00             = _mm_sub_ps(iy0,jy0);
 604             dz00             = _mm_sub_ps(iz0,jz0);
 605             dx11             = _mm_sub_ps(ix1,jx1);
 606             dy11             = _mm_sub_ps(iy1,jy1);
 607             dz11             = _mm_sub_ps(iz1,jz1);
 608             dx12             = _mm_sub_ps(ix1,jx2);
 609             dy12             = _mm_sub_ps(iy1,jy2);
 610             dz12             = _mm_sub_ps(iz1,jz2);
 611             dx13             = _mm_sub_ps(ix1,jx3);
 612             dy13             = _mm_sub_ps(iy1,jy3);
 613             dz13             = _mm_sub_ps(iz1,jz3);
 614             dx21             = _mm_sub_ps(ix2,jx1);
 615             dy21             = _mm_sub_ps(iy2,jy1);
 616             dz21             = _mm_sub_ps(iz2,jz1);
 617             dx22             = _mm_sub_ps(ix2,jx2);
 618             dy22             = _mm_sub_ps(iy2,jy2);
 619             dz22             = _mm_sub_ps(iz2,jz2);
 620             dx23             = _mm_sub_ps(ix2,jx3);
 621             dy23             = _mm_sub_ps(iy2,jy3);
 622             dz23             = _mm_sub_ps(iz2,jz3);
 623             dx31             = _mm_sub_ps(ix3,jx1);
 624             dy31             = _mm_sub_ps(iy3,jy1);
 625             dz31             = _mm_sub_ps(iz3,jz1);
 626             dx32             = _mm_sub_ps(ix3,jx2);
 627             dy32             = _mm_sub_ps(iy3,jy2);
 628             dz32             = _mm_sub_ps(iz3,jz2);
 629             dx33             = _mm_sub_ps(ix3,jx3);
 630             dy33             = _mm_sub_ps(iy3,jy3);
 631             dz33             = _mm_sub_ps(iz3,jz3);
 632
 633             /* Calculate squared distance and things based on it */
 634             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 635             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 636             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 637             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 638             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 639             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 640             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 641             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 642             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 643             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 644
 645             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 646             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 647             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 648             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 649             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 650             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 651             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 652             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 653             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 654             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 655
 656             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 657             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 658             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 659             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 660             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 661             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 662             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 663             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 664             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 665
 666             fjx0             = _mm_setzero_ps();
 667             fjy0             = _mm_setzero_ps();
 668             fjz0             = _mm_setzero_ps();
 669             fjx1             = _mm_setzero_ps();
 670             fjy1             = _mm_setzero_ps();
 671             fjz1             = _mm_setzero_ps();
 672             fjx2             = _mm_setzero_ps();
 673             fjy2             = _mm_setzero_ps();
 674             fjz2             = _mm_setzero_ps();
 675             fjx3             = _mm_setzero_ps();
 676             fjy3             = _mm_setzero_ps();
 677             fjz3             = _mm_setzero_ps();
 678
 679             /**************************
 680              * CALCULATE INTERACTIONS *
 681              **************************/
 682
 683             r00              = _mm_mul_ps(rsq00,rinv00);
 684             r00              = _mm_andnot_ps(dummy_mask,r00);
 685
 686             /* Calculate table index by multiplying r with table scale and truncate to integer */
 687             rt               = _mm_mul_ps(r00,vftabscale);
 688             vfitab           = _mm_cvttps_epi32(rt);
 689 #ifdef __XOP__
 690             vfeps            = _mm_frcz_ps(rt);
 691 #else
 692             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 693 #endif
 694             twovfeps         = _mm_add_ps(vfeps,vfeps);
 695             vfitab           = _mm_slli_epi32(vfitab,3);
 696
 697             /* CUBIC SPLINE TABLE DISPERSION */
 698             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 699             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 700             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 701             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 702             _MM_TRANSPOSE4_PS(Y,F,G,H);
 703             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 704             VV               = _mm_macc_ps(vfeps,Fp,Y);
 705             vvdw6            = _mm_mul_ps(c6_00,VV);
 706             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 707             fvdw6            = _mm_mul_ps(c6_00,FF);
 708
 709             /* CUBIC SPLINE TABLE REPULSION */
 710             vfitab           = _mm_add_epi32(vfitab,ifour);
 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             vvdw12           = _mm_mul_ps(c12_00,VV);
 719             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 720             fvdw12           = _mm_mul_ps(c12_00,FF);
 721             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 722             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 723
 724             /* Update potential sum for this i atom from the interaction with this j atom. */
 725             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 726             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 727
 728             fscal            = fvdw;
 729
 730             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 731
 732              /* Update vectorial force */
 733             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 734             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 735             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 736
 737             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 738             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 739             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 740
 741             /**************************
 742              * CALCULATE INTERACTIONS *
 743              **************************/
 744
 745             /* REACTION-FIELD ELECTROSTATICS */
 746             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 747             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 748
 749             /* Update potential sum for this i atom from the interaction with this j atom. */
 750             velec            = _mm_andnot_ps(dummy_mask,velec);
 751             velecsum         = _mm_add_ps(velecsum,velec);
 752
 753             fscal            = felec;
 754
 755             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 756
 757              /* Update vectorial force */
 758             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 759             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 760             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 761
 762             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 763             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 764             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 765
 766             /**************************
 767              * CALCULATE INTERACTIONS *
 768              **************************/
 769
 770             /* REACTION-FIELD ELECTROSTATICS */
 771             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 772             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 773
 774             /* Update potential sum for this i atom from the interaction with this j atom. */
 775             velec            = _mm_andnot_ps(dummy_mask,velec);
 776             velecsum         = _mm_add_ps(velecsum,velec);
 777
 778             fscal            = felec;
 779
 780             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 781
 782              /* Update vectorial force */
 783             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 784             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 785             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 786
 787             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 788             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 789             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 790
 791             /**************************
 792              * CALCULATE INTERACTIONS *
 793              **************************/
 794
 795             /* REACTION-FIELD ELECTROSTATICS */
 796             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
 797             felec            = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
 798
 799             /* Update potential sum for this i atom from the interaction with this j atom. */
 800             velec            = _mm_andnot_ps(dummy_mask,velec);
 801             velecsum         = _mm_add_ps(velecsum,velec);
 802
 803             fscal            = felec;
 804
 805             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 806
 807              /* Update vectorial force */
 808             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 809             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 810             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 811
 812             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 813             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 814             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 815
 816             /**************************
 817              * CALCULATE INTERACTIONS *
 818              **************************/
 819
 820             /* REACTION-FIELD ELECTROSTATICS */
 821             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 822             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 823
 824             /* Update potential sum for this i atom from the interaction with this j atom. */
 825             velec            = _mm_andnot_ps(dummy_mask,velec);
 826             velecsum         = _mm_add_ps(velecsum,velec);
 827
 828             fscal            = felec;
 829
 830             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 831
 832              /* Update vectorial force */
 833             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 834             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 835             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 836
 837             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 838             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 839             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 840
 841             /**************************
 842              * CALCULATE INTERACTIONS *
 843              **************************/
 844
 845             /* REACTION-FIELD ELECTROSTATICS */
 846             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
 847             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
 848
 849             /* Update potential sum for this i atom from the interaction with this j atom. */
 850             velec            = _mm_andnot_ps(dummy_mask,velec);
 851             velecsum         = _mm_add_ps(velecsum,velec);
 852
 853             fscal            = felec;
 854
 855             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 856
 857              /* Update vectorial force */
 858             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 859             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 860             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 861
 862             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 863             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 864             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             /* REACTION-FIELD ELECTROSTATICS */
 871             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
 872             felec            = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
 873
 874             /* Update potential sum for this i atom from the interaction with this j atom. */
 875             velec            = _mm_andnot_ps(dummy_mask,velec);
 876             velecsum         = _mm_add_ps(velecsum,velec);
 877
 878             fscal            = felec;
 879
 880             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 881
 882              /* Update vectorial force */
 883             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 884             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 885             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 886
 887             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 888             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 889             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 890
 891             /**************************
 892              * CALCULATE INTERACTIONS *
 893              **************************/
 894
 895             /* REACTION-FIELD ELECTROSTATICS */
 896             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
 897             felec            = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
 898
 899             /* Update potential sum for this i atom from the interaction with this j atom. */
 900             velec            = _mm_andnot_ps(dummy_mask,velec);
 901             velecsum         = _mm_add_ps(velecsum,velec);
 902
 903             fscal            = felec;
 904
 905             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 906
 907              /* Update vectorial force */
 908             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 909             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 910             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 911
 912             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 913             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 914             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 915
 916             /**************************
 917              * CALCULATE INTERACTIONS *
 918              **************************/
 919
 920             /* REACTION-FIELD ELECTROSTATICS */
 921             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
 922             felec            = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
 923
 924             /* Update potential sum for this i atom from the interaction with this j atom. */
 925             velec            = _mm_andnot_ps(dummy_mask,velec);
 926             velecsum         = _mm_add_ps(velecsum,velec);
 927
 928             fscal            = felec;
 929
 930             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 931
 932              /* Update vectorial force */
 933             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 934             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 935             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 936
 937             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 938             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 939             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 940
 941             /**************************
 942              * CALCULATE INTERACTIONS *
 943              **************************/
 944
 945             /* REACTION-FIELD ELECTROSTATICS */
 946             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
 947             felec            = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
 948
 949             /* Update potential sum for this i atom from the interaction with this j atom. */
 950             velec            = _mm_andnot_ps(dummy_mask,velec);
 951             velecsum         = _mm_add_ps(velecsum,velec);
 952
 953             fscal            = felec;
 954
 955             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 956
 957              /* Update vectorial force */
 958             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 959             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 960             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 961
 962             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 963             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 964             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 965
 966             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 967             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 968             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 969             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 970
 971             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 972                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 973                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 974
 975             /* Inner loop uses 378 flops */
 976         }
 977
 978         /* End of innermost loop */
 979
 980         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 981                                               f+i_coord_offset,fshift+i_shift_offset);
 982
 983         ggid                        = gid[iidx];
 984         /* Update potential energies */
 985         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 986         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 987
 988         /* Increment number of inner iterations */
 989         inneriter                  += j_index_end - j_index_start;
 990
 991         /* Outer loop uses 26 flops */
 992     }
 993
 994     /* Increment number of outer iterations */
 995     outeriter        += nri;
 996
 997     /* Update outer/inner flops */
 998
 999     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*378);
1000 }
1001 /*
1002  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1003  * Electrostatics interaction: ReactionField
1004  * VdW interaction:            CubicSplineTable
1005  * Geometry:                   Water4-Water4
1006  * Calculate force/pot:        Force
1007  */
1008 void
1009 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1010                     (t_nblist * gmx_restrict                nlist,
1011                      rvec * gmx_restrict                    xx,
1012                      rvec * gmx_restrict                    ff,
1013                      t_forcerec * gmx_restrict              fr,
1014                      t_mdatoms * gmx_restrict               mdatoms,
1015                      nb_kernel_data_t * gmx_restrict        kernel_data,
1016                      t_nrnb * gmx_restrict                  nrnb)
1017 {
1018     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1019      * just 0 for non-waters.
1020      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1021      * jnr indices corresponding to data put in the four positions in the SIMD register.
1022      */
1023     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1024     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1025     int              jnrA,jnrB,jnrC,jnrD;
1026     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1027     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1028     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1029     real             rcutoff_scalar;
1030     real             *shiftvec,*fshift,*x,*f;
1031     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1032     real             scratch[4*DIM];
1033     __m128           fscal,rcutoff,rcutoff2,jidxall;
1034     int              vdwioffset0;
1035     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1036     int              vdwioffset1;
1037     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1038     int              vdwioffset2;
1039     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1040     int              vdwioffset3;
1041     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1042     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1043     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1044     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1045     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1046     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1047     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1048     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1049     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1050     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1051     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1052     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1053     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1054     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1055     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1056     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1057     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1058     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1059     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1060     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1061     real             *charge;
1062     int              nvdwtype;
1063     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1064     int              *vdwtype;
1065     real             *vdwparam;
1066     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1067     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1068     __m128i          vfitab;
1069     __m128i          ifour       = _mm_set1_epi32(4);
1070     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1071     real             *vftab;
1072     __m128           dummy_mask,cutoff_mask;
1073     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1074     __m128           one     = _mm_set1_ps(1.0);
1075     __m128           two     = _mm_set1_ps(2.0);
1076     x                = xx[0];
1077     f                = ff[0];
1078
1079     nri              = nlist->nri;
1080     iinr             = nlist->iinr;
1081     jindex           = nlist->jindex;
1082     jjnr             = nlist->jjnr;
1083     shiftidx         = nlist->shift;
1084     gid              = nlist->gid;
1085     shiftvec         = fr->shift_vec[0];
1086     fshift           = fr->fshift[0];
1087     facel            = _mm_set1_ps(fr->epsfac);
1088     charge           = mdatoms->chargeA;
1089     krf              = _mm_set1_ps(fr->ic->k_rf);
1090     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1091     crf              = _mm_set1_ps(fr->ic->c_rf);
1092     nvdwtype         = fr->ntype;
1093     vdwparam         = fr->nbfp;
1094     vdwtype          = mdatoms->typeA;
1095
1096     vftab            = kernel_data->table_vdw->data;
1097     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1098
1099     /* Setup water-specific parameters */
1100     inr              = nlist->iinr[0];
1101     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1102     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1103     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1104     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1105
1106     jq1              = _mm_set1_ps(charge[inr+1]);
1107     jq2              = _mm_set1_ps(charge[inr+2]);
1108     jq3              = _mm_set1_ps(charge[inr+3]);
1109     vdwjidx0A        = 2*vdwtype[inr+0];
1110     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1111     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1112     qq11             = _mm_mul_ps(iq1,jq1);
1113     qq12             = _mm_mul_ps(iq1,jq2);
1114     qq13             = _mm_mul_ps(iq1,jq3);
1115     qq21             = _mm_mul_ps(iq2,jq1);
1116     qq22             = _mm_mul_ps(iq2,jq2);
1117     qq23             = _mm_mul_ps(iq2,jq3);
1118     qq31             = _mm_mul_ps(iq3,jq1);
1119     qq32             = _mm_mul_ps(iq3,jq2);
1120     qq33             = _mm_mul_ps(iq3,jq3);
1121
1122     /* Avoid stupid compiler warnings */
1123     jnrA = jnrB = jnrC = jnrD = 0;
1124     j_coord_offsetA = 0;
1125     j_coord_offsetB = 0;
1126     j_coord_offsetC = 0;
1127     j_coord_offsetD = 0;
1128
1129     outeriter        = 0;
1130     inneriter        = 0;
1131
1132     for(iidx=0;iidx<4*DIM;iidx++)
1133     {
1134         scratch[iidx] = 0.0;
1135     }
1136
1137     /* Start outer loop over neighborlists */
1138     for(iidx=0; iidx<nri; iidx++)
1139     {
1140         /* Load shift vector for this list */
1141         i_shift_offset   = DIM*shiftidx[iidx];
1142
1143         /* Load limits for loop over neighbors */
1144         j_index_start    = jindex[iidx];
1145         j_index_end      = jindex[iidx+1];
1146
1147         /* Get outer coordinate index */
1148         inr              = iinr[iidx];
1149         i_coord_offset   = DIM*inr;
1150
1151         /* Load i particle coords and add shift vector */
1152         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1153                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1154
1155         fix0             = _mm_setzero_ps();
1156         fiy0             = _mm_setzero_ps();
1157         fiz0             = _mm_setzero_ps();
1158         fix1             = _mm_setzero_ps();
1159         fiy1             = _mm_setzero_ps();
1160         fiz1             = _mm_setzero_ps();
1161         fix2             = _mm_setzero_ps();
1162         fiy2             = _mm_setzero_ps();
1163         fiz2             = _mm_setzero_ps();
1164         fix3             = _mm_setzero_ps();
1165         fiy3             = _mm_setzero_ps();
1166         fiz3             = _mm_setzero_ps();
1167
1168         /* Start inner kernel loop */
1169         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1170         {
1171
1172             /* Get j neighbor index, and coordinate index */
1173             jnrA             = jjnr[jidx];
1174             jnrB             = jjnr[jidx+1];
1175             jnrC             = jjnr[jidx+2];
1176             jnrD             = jjnr[jidx+3];
1177             j_coord_offsetA  = DIM*jnrA;
1178             j_coord_offsetB  = DIM*jnrB;
1179             j_coord_offsetC  = DIM*jnrC;
1180             j_coord_offsetD  = DIM*jnrD;
1181
1182             /* load j atom coordinates */
1183             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1184                                               x+j_coord_offsetC,x+j_coord_offsetD,
1185                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1186                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1187
1188             /* Calculate displacement vector */
1189             dx00             = _mm_sub_ps(ix0,jx0);
1190             dy00             = _mm_sub_ps(iy0,jy0);
1191             dz00             = _mm_sub_ps(iz0,jz0);
1192             dx11             = _mm_sub_ps(ix1,jx1);
1193             dy11             = _mm_sub_ps(iy1,jy1);
1194             dz11             = _mm_sub_ps(iz1,jz1);
1195             dx12             = _mm_sub_ps(ix1,jx2);
1196             dy12             = _mm_sub_ps(iy1,jy2);
1197             dz12             = _mm_sub_ps(iz1,jz2);
1198             dx13             = _mm_sub_ps(ix1,jx3);
1199             dy13             = _mm_sub_ps(iy1,jy3);
1200             dz13             = _mm_sub_ps(iz1,jz3);
1201             dx21             = _mm_sub_ps(ix2,jx1);
1202             dy21             = _mm_sub_ps(iy2,jy1);
1203             dz21             = _mm_sub_ps(iz2,jz1);
1204             dx22             = _mm_sub_ps(ix2,jx2);
1205             dy22             = _mm_sub_ps(iy2,jy2);
1206             dz22             = _mm_sub_ps(iz2,jz2);
1207             dx23             = _mm_sub_ps(ix2,jx3);
1208             dy23             = _mm_sub_ps(iy2,jy3);
1209             dz23             = _mm_sub_ps(iz2,jz3);
1210             dx31             = _mm_sub_ps(ix3,jx1);
1211             dy31             = _mm_sub_ps(iy3,jy1);
1212             dz31             = _mm_sub_ps(iz3,jz1);
1213             dx32             = _mm_sub_ps(ix3,jx2);
1214             dy32             = _mm_sub_ps(iy3,jy2);
1215             dz32             = _mm_sub_ps(iz3,jz2);
1216             dx33             = _mm_sub_ps(ix3,jx3);
1217             dy33             = _mm_sub_ps(iy3,jy3);
1218             dz33             = _mm_sub_ps(iz3,jz3);
1219
1220             /* Calculate squared distance and things based on it */
1221             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1222             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1223             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1224             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1225             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1226             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1227             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1228             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1229             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1230             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1231
1232             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1233             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1234             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1235             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1236             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1237             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1238             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1239             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1240             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1241             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1242
1243             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1244             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1245             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1246             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1247             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1248             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1249             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1250             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1251             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1252
1253             fjx0             = _mm_setzero_ps();
1254             fjy0             = _mm_setzero_ps();
1255             fjz0             = _mm_setzero_ps();
1256             fjx1             = _mm_setzero_ps();
1257             fjy1             = _mm_setzero_ps();
1258             fjz1             = _mm_setzero_ps();
1259             fjx2             = _mm_setzero_ps();
1260             fjy2             = _mm_setzero_ps();
1261             fjz2             = _mm_setzero_ps();
1262             fjx3             = _mm_setzero_ps();
1263             fjy3             = _mm_setzero_ps();
1264             fjz3             = _mm_setzero_ps();
1265
1266             /**************************
1267              * CALCULATE INTERACTIONS *
1268              **************************/
1269
1270             r00              = _mm_mul_ps(rsq00,rinv00);
1271
1272             /* Calculate table index by multiplying r with table scale and truncate to integer */
1273             rt               = _mm_mul_ps(r00,vftabscale);
1274             vfitab           = _mm_cvttps_epi32(rt);
1275 #ifdef __XOP__
1276             vfeps            = _mm_frcz_ps(rt);
1277 #else
1278             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1279 #endif
1280             twovfeps         = _mm_add_ps(vfeps,vfeps);
1281             vfitab           = _mm_slli_epi32(vfitab,3);
1282
1283             /* CUBIC SPLINE TABLE DISPERSION */
1284             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1285             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1286             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1287             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1288             _MM_TRANSPOSE4_PS(Y,F,G,H);
1289             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1290             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1291             fvdw6            = _mm_mul_ps(c6_00,FF);
1292
1293             /* CUBIC SPLINE TABLE REPULSION */
1294             vfitab           = _mm_add_epi32(vfitab,ifour);
1295             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1296             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1297             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1298             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1299             _MM_TRANSPOSE4_PS(Y,F,G,H);
1300             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1301             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1302             fvdw12           = _mm_mul_ps(c12_00,FF);
1303             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1304
1305             fscal            = fvdw;
1306
1307              /* Update vectorial force */
1308             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1309             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1310             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1311
1312             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1313             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1314             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1315
1316             /**************************
1317              * CALCULATE INTERACTIONS *
1318              **************************/
1319
1320             /* REACTION-FIELD ELECTROSTATICS */
1321             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1322
1323             fscal            = felec;
1324
1325              /* Update vectorial force */
1326             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1327             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1328             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1329
1330             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1331             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1332             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1333
1334             /**************************
1335              * CALCULATE INTERACTIONS *
1336              **************************/
1337
1338             /* REACTION-FIELD ELECTROSTATICS */
1339             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1340
1341             fscal            = felec;
1342
1343              /* Update vectorial force */
1344             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1345             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1346             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1347
1348             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1349             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1350             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1351
1352             /**************************
1353              * CALCULATE INTERACTIONS *
1354              **************************/
1355
1356             /* REACTION-FIELD ELECTROSTATICS */
1357             felec            = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1358
1359             fscal            = felec;
1360
1361              /* Update vectorial force */
1362             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1363             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1364             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1365
1366             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1367             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1368             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1369
1370             /**************************
1371              * CALCULATE INTERACTIONS *
1372              **************************/
1373
1374             /* REACTION-FIELD ELECTROSTATICS */
1375             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1376
1377             fscal            = felec;
1378
1379              /* Update vectorial force */
1380             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1381             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1382             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1383
1384             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1385             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1386             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1387
1388             /**************************
1389              * CALCULATE INTERACTIONS *
1390              **************************/
1391
1392             /* REACTION-FIELD ELECTROSTATICS */
1393             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1394
1395             fscal            = felec;
1396
1397              /* Update vectorial force */
1398             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1399             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1400             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1401
1402             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1403             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1404             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1405
1406             /**************************
1407              * CALCULATE INTERACTIONS *
1408              **************************/
1409
1410             /* REACTION-FIELD ELECTROSTATICS */
1411             felec            = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1412
1413             fscal            = felec;
1414
1415              /* Update vectorial force */
1416             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1417             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1418             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1419
1420             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1421             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1422             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1423
1424             /**************************
1425              * CALCULATE INTERACTIONS *
1426              **************************/
1427
1428             /* REACTION-FIELD ELECTROSTATICS */
1429             felec            = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1430
1431             fscal            = felec;
1432
1433              /* Update vectorial force */
1434             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1435             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1436             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1437
1438             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1439             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1440             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1441
1442             /**************************
1443              * CALCULATE INTERACTIONS *
1444              **************************/
1445
1446             /* REACTION-FIELD ELECTROSTATICS */
1447             felec            = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1448
1449             fscal            = felec;
1450
1451              /* Update vectorial force */
1452             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1453             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1454             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1455
1456             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1457             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1458             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1459
1460             /**************************
1461              * CALCULATE INTERACTIONS *
1462              **************************/
1463
1464             /* REACTION-FIELD ELECTROSTATICS */
1465             felec            = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1466
1467             fscal            = felec;
1468
1469              /* Update vectorial force */
1470             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1471             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1472             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1473
1474             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1475             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1476             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1477
1478             fjptrA             = f+j_coord_offsetA;
1479             fjptrB             = f+j_coord_offsetB;
1480             fjptrC             = f+j_coord_offsetC;
1481             fjptrD             = f+j_coord_offsetD;
1482
1483             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1484                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1485                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1486
1487             /* Inner loop uses 324 flops */
1488         }
1489
1490         if(jidx<j_index_end)
1491         {
1492
1493             /* Get j neighbor index, and coordinate index */
1494             jnrlistA         = jjnr[jidx];
1495             jnrlistB         = jjnr[jidx+1];
1496             jnrlistC         = jjnr[jidx+2];
1497             jnrlistD         = jjnr[jidx+3];
1498             /* Sign of each element will be negative for non-real atoms.
1499              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1500              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1501              */
1502             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1503             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1504             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1505             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1506             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1507             j_coord_offsetA  = DIM*jnrA;
1508             j_coord_offsetB  = DIM*jnrB;
1509             j_coord_offsetC  = DIM*jnrC;
1510             j_coord_offsetD  = DIM*jnrD;
1511
1512             /* load j atom coordinates */
1513             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1514                                               x+j_coord_offsetC,x+j_coord_offsetD,
1515                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1516                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1517
1518             /* Calculate displacement vector */
1519             dx00             = _mm_sub_ps(ix0,jx0);
1520             dy00             = _mm_sub_ps(iy0,jy0);
1521             dz00             = _mm_sub_ps(iz0,jz0);
1522             dx11             = _mm_sub_ps(ix1,jx1);
1523             dy11             = _mm_sub_ps(iy1,jy1);
1524             dz11             = _mm_sub_ps(iz1,jz1);
1525             dx12             = _mm_sub_ps(ix1,jx2);
1526             dy12             = _mm_sub_ps(iy1,jy2);
1527             dz12             = _mm_sub_ps(iz1,jz2);
1528             dx13             = _mm_sub_ps(ix1,jx3);
1529             dy13             = _mm_sub_ps(iy1,jy3);
1530             dz13             = _mm_sub_ps(iz1,jz3);
1531             dx21             = _mm_sub_ps(ix2,jx1);
1532             dy21             = _mm_sub_ps(iy2,jy1);
1533             dz21             = _mm_sub_ps(iz2,jz1);
1534             dx22             = _mm_sub_ps(ix2,jx2);
1535             dy22             = _mm_sub_ps(iy2,jy2);
1536             dz22             = _mm_sub_ps(iz2,jz2);
1537             dx23             = _mm_sub_ps(ix2,jx3);
1538             dy23             = _mm_sub_ps(iy2,jy3);
1539             dz23             = _mm_sub_ps(iz2,jz3);
1540             dx31             = _mm_sub_ps(ix3,jx1);
1541             dy31             = _mm_sub_ps(iy3,jy1);
1542             dz31             = _mm_sub_ps(iz3,jz1);
1543             dx32             = _mm_sub_ps(ix3,jx2);
1544             dy32             = _mm_sub_ps(iy3,jy2);
1545             dz32             = _mm_sub_ps(iz3,jz2);
1546             dx33             = _mm_sub_ps(ix3,jx3);
1547             dy33             = _mm_sub_ps(iy3,jy3);
1548             dz33             = _mm_sub_ps(iz3,jz3);
1549
1550             /* Calculate squared distance and things based on it */
1551             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1552             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1553             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1554             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1555             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1556             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1557             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1558             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1559             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1560             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1561
1562             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1563             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1564             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1565             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1566             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1567             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1568             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1569             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1570             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1571             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1572
1573             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1574             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1575             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1576             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1577             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1578             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1579             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1580             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1581             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1582
1583             fjx0             = _mm_setzero_ps();
1584             fjy0             = _mm_setzero_ps();
1585             fjz0             = _mm_setzero_ps();
1586             fjx1             = _mm_setzero_ps();
1587             fjy1             = _mm_setzero_ps();
1588             fjz1             = _mm_setzero_ps();
1589             fjx2             = _mm_setzero_ps();
1590             fjy2             = _mm_setzero_ps();
1591             fjz2             = _mm_setzero_ps();
1592             fjx3             = _mm_setzero_ps();
1593             fjy3             = _mm_setzero_ps();
1594             fjz3             = _mm_setzero_ps();
1595
1596             /**************************
1597              * CALCULATE INTERACTIONS *
1598              **************************/
1599
1600             r00              = _mm_mul_ps(rsq00,rinv00);
1601             r00              = _mm_andnot_ps(dummy_mask,r00);
1602
1603             /* Calculate table index by multiplying r with table scale and truncate to integer */
1604             rt               = _mm_mul_ps(r00,vftabscale);
1605             vfitab           = _mm_cvttps_epi32(rt);
1606 #ifdef __XOP__
1607             vfeps            = _mm_frcz_ps(rt);
1608 #else
1609             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1610 #endif
1611             twovfeps         = _mm_add_ps(vfeps,vfeps);
1612             vfitab           = _mm_slli_epi32(vfitab,3);
1613
1614             /* CUBIC SPLINE TABLE DISPERSION */
1615             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1616             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1617             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1618             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1619             _MM_TRANSPOSE4_PS(Y,F,G,H);
1620             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1621             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1622             fvdw6            = _mm_mul_ps(c6_00,FF);
1623
1624             /* CUBIC SPLINE TABLE REPULSION */
1625             vfitab           = _mm_add_epi32(vfitab,ifour);
1626             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1627             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1628             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1629             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1630             _MM_TRANSPOSE4_PS(Y,F,G,H);
1631             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1632             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1633             fvdw12           = _mm_mul_ps(c12_00,FF);
1634             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1635
1636             fscal            = fvdw;
1637
1638             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1639
1640              /* Update vectorial force */
1641             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1642             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1643             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1644
1645             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1646             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1647             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1648
1649             /**************************
1650              * CALCULATE INTERACTIONS *
1651              **************************/
1652
1653             /* REACTION-FIELD ELECTROSTATICS */
1654             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1655
1656             fscal            = felec;
1657
1658             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1659
1660              /* Update vectorial force */
1661             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1662             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1663             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1664
1665             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1666             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1667             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1668
1669             /**************************
1670              * CALCULATE INTERACTIONS *
1671              **************************/
1672
1673             /* REACTION-FIELD ELECTROSTATICS */
1674             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1675
1676             fscal            = felec;
1677
1678             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1679
1680              /* Update vectorial force */
1681             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1682             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1683             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1684
1685             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1686             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1687             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1688
1689             /**************************
1690              * CALCULATE INTERACTIONS *
1691              **************************/
1692
1693             /* REACTION-FIELD ELECTROSTATICS */
1694             felec            = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1695
1696             fscal            = felec;
1697
1698             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1699
1700              /* Update vectorial force */
1701             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1702             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1703             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1704
1705             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1706             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1707             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1708
1709             /**************************
1710              * CALCULATE INTERACTIONS *
1711              **************************/
1712
1713             /* REACTION-FIELD ELECTROSTATICS */
1714             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1715
1716             fscal            = felec;
1717
1718             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1719
1720              /* Update vectorial force */
1721             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1722             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1723             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1724
1725             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1726             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1727             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1728
1729             /**************************
1730              * CALCULATE INTERACTIONS *
1731              **************************/
1732
1733             /* REACTION-FIELD ELECTROSTATICS */
1734             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1735
1736             fscal            = felec;
1737
1738             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1739
1740              /* Update vectorial force */
1741             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1742             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1743             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1744
1745             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1746             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1747             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1748
1749             /**************************
1750              * CALCULATE INTERACTIONS *
1751              **************************/
1752
1753             /* REACTION-FIELD ELECTROSTATICS */
1754             felec            = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1755
1756             fscal            = felec;
1757
1758             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1759
1760              /* Update vectorial force */
1761             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1762             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1763             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1764
1765             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1766             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1767             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1768
1769             /**************************
1770              * CALCULATE INTERACTIONS *
1771              **************************/
1772
1773             /* REACTION-FIELD ELECTROSTATICS */
1774             felec            = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1775
1776             fscal            = felec;
1777
1778             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1779
1780              /* Update vectorial force */
1781             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1782             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1783             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1784
1785             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1786             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1787             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1788
1789             /**************************
1790              * CALCULATE INTERACTIONS *
1791              **************************/
1792
1793             /* REACTION-FIELD ELECTROSTATICS */
1794             felec            = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1795
1796             fscal            = felec;
1797
1798             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1799
1800              /* Update vectorial force */
1801             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1802             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1803             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1804
1805             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1806             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1807             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1808
1809             /**************************
1810              * CALCULATE INTERACTIONS *
1811              **************************/
1812
1813             /* REACTION-FIELD ELECTROSTATICS */
1814             felec            = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1815
1816             fscal            = felec;
1817
1818             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1819
1820              /* Update vectorial force */
1821             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1822             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1823             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1824
1825             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1826             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1827             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1828
1829             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1830             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1831             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1832             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1833
1834             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1835                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1836                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1837
1838             /* Inner loop uses 325 flops */
1839         }
1840
1841         /* End of innermost loop */
1842
1843         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1844                                               f+i_coord_offset,fshift+i_shift_offset);
1845
1846         /* Increment number of inner iterations */
1847         inneriter                  += j_index_end - j_index_start;
1848
1849         /* Outer loop uses 24 flops */
1850     }
1851
1852     /* Increment number of outer iterations */
1853     outeriter        += nri;
1854
1855     /* Update outer/inner flops */
1856
1857     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*325);
1858 }