src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_avx_128_fma_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_avx_128_fma_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_avx_128_fma_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwioffset3;
  92     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  93     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  94     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  95     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  96     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  97     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  98     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  99     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 100     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 101     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 102     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 103     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 104     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 105     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 106     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 107     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 108     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 109     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 110     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 111     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 112     real             *charge;
 113     int              nvdwtype;
 114     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 115     int              *vdwtype;
 116     real             *vdwparam;
 117     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 118     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 119     __m128i          vfitab;
 120     __m128i          ifour       = _mm_set1_epi32(4);
 121     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 122     real             *vftab;
 123     __m128           dummy_mask,cutoff_mask;
 124     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 125     __m128           one     = _mm_set1_ps(1.0);
 126     __m128           two     = _mm_set1_ps(2.0);
 127     x                = xx[0];
 128     f                = ff[0];
 129
 130     nri              = nlist->nri;
 131     iinr             = nlist->iinr;
 132     jindex           = nlist->jindex;
 133     jjnr             = nlist->jjnr;
 134     shiftidx         = nlist->shift;
 135     gid              = nlist->gid;
 136     shiftvec         = fr->shift_vec[0];
 137     fshift           = fr->fshift[0];
 138     facel            = _mm_set1_ps(fr->epsfac);
 139     charge           = mdatoms->chargeA;
 140     krf              = _mm_set1_ps(fr->ic->k_rf);
 141     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 142     crf              = _mm_set1_ps(fr->ic->c_rf);
 143     nvdwtype         = fr->ntype;
 144     vdwparam         = fr->nbfp;
 145     vdwtype          = mdatoms->typeA;
 146
 147     vftab            = kernel_data->table_vdw->data;
 148     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 149
 150     /* Setup water-specific parameters */
 151     inr              = nlist->iinr[0];
 152     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 153     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 154     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 155     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 156
 157     jq1              = _mm_set1_ps(charge[inr+1]);
 158     jq2              = _mm_set1_ps(charge[inr+2]);
 159     jq3              = _mm_set1_ps(charge[inr+3]);
 160     vdwjidx0A        = 2*vdwtype[inr+0];
 161     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 162     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 163     qq11             = _mm_mul_ps(iq1,jq1);
 164     qq12             = _mm_mul_ps(iq1,jq2);
 165     qq13             = _mm_mul_ps(iq1,jq3);
 166     qq21             = _mm_mul_ps(iq2,jq1);
 167     qq22             = _mm_mul_ps(iq2,jq2);
 168     qq23             = _mm_mul_ps(iq2,jq3);
 169     qq31             = _mm_mul_ps(iq3,jq1);
 170     qq32             = _mm_mul_ps(iq3,jq2);
 171     qq33             = _mm_mul_ps(iq3,jq3);
 172
 173     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 174     rcutoff_scalar   = fr->rcoulomb;
 175     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 176     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 177
 178     /* Avoid stupid compiler warnings */
 179     jnrA = jnrB = jnrC = jnrD = 0;
 180     j_coord_offsetA = 0;
 181     j_coord_offsetB = 0;
 182     j_coord_offsetC = 0;
 183     j_coord_offsetD = 0;
 184
 185     outeriter        = 0;
 186     inneriter        = 0;
 187
 188     for(iidx=0;iidx<4*DIM;iidx++)
 189     {
 190         scratch[iidx] = 0.0;
 191     }
 192
 193     /* Start outer loop over neighborlists */
 194     for(iidx=0; iidx<nri; iidx++)
 195     {
 196         /* Load shift vector for this list */
 197         i_shift_offset   = DIM*shiftidx[iidx];
 198
 199         /* Load limits for loop over neighbors */
 200         j_index_start    = jindex[iidx];
 201         j_index_end      = jindex[iidx+1];
 202
 203         /* Get outer coordinate index */
 204         inr              = iinr[iidx];
 205         i_coord_offset   = DIM*inr;
 206
 207         /* Load i particle coords and add shift vector */
 208         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 209                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 210
 211         fix0             = _mm_setzero_ps();
 212         fiy0             = _mm_setzero_ps();
 213         fiz0             = _mm_setzero_ps();
 214         fix1             = _mm_setzero_ps();
 215         fiy1             = _mm_setzero_ps();
 216         fiz1             = _mm_setzero_ps();
 217         fix2             = _mm_setzero_ps();
 218         fiy2             = _mm_setzero_ps();
 219         fiz2             = _mm_setzero_ps();
 220         fix3             = _mm_setzero_ps();
 221         fiy3             = _mm_setzero_ps();
 222         fiz3             = _mm_setzero_ps();
 223
 224         /* Reset potential sums */
 225         velecsum         = _mm_setzero_ps();
 226         vvdwsum          = _mm_setzero_ps();
 227
 228         /* Start inner kernel loop */
 229         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 230         {
 231
 232             /* Get j neighbor index, and coordinate index */
 233             jnrA             = jjnr[jidx];
 234             jnrB             = jjnr[jidx+1];
 235             jnrC             = jjnr[jidx+2];
 236             jnrD             = jjnr[jidx+3];
 237             j_coord_offsetA  = DIM*jnrA;
 238             j_coord_offsetB  = DIM*jnrB;
 239             j_coord_offsetC  = DIM*jnrC;
 240             j_coord_offsetD  = DIM*jnrD;
 241
 242             /* load j atom coordinates */
 243             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 244                                               x+j_coord_offsetC,x+j_coord_offsetD,
 245                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 246                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 247
 248             /* Calculate displacement vector */
 249             dx00             = _mm_sub_ps(ix0,jx0);
 250             dy00             = _mm_sub_ps(iy0,jy0);
 251             dz00             = _mm_sub_ps(iz0,jz0);
 252             dx11             = _mm_sub_ps(ix1,jx1);
 253             dy11             = _mm_sub_ps(iy1,jy1);
 254             dz11             = _mm_sub_ps(iz1,jz1);
 255             dx12             = _mm_sub_ps(ix1,jx2);
 256             dy12             = _mm_sub_ps(iy1,jy2);
 257             dz12             = _mm_sub_ps(iz1,jz2);
 258             dx13             = _mm_sub_ps(ix1,jx3);
 259             dy13             = _mm_sub_ps(iy1,jy3);
 260             dz13             = _mm_sub_ps(iz1,jz3);
 261             dx21             = _mm_sub_ps(ix2,jx1);
 262             dy21             = _mm_sub_ps(iy2,jy1);
 263             dz21             = _mm_sub_ps(iz2,jz1);
 264             dx22             = _mm_sub_ps(ix2,jx2);
 265             dy22             = _mm_sub_ps(iy2,jy2);
 266             dz22             = _mm_sub_ps(iz2,jz2);
 267             dx23             = _mm_sub_ps(ix2,jx3);
 268             dy23             = _mm_sub_ps(iy2,jy3);
 269             dz23             = _mm_sub_ps(iz2,jz3);
 270             dx31             = _mm_sub_ps(ix3,jx1);
 271             dy31             = _mm_sub_ps(iy3,jy1);
 272             dz31             = _mm_sub_ps(iz3,jz1);
 273             dx32             = _mm_sub_ps(ix3,jx2);
 274             dy32             = _mm_sub_ps(iy3,jy2);
 275             dz32             = _mm_sub_ps(iz3,jz2);
 276             dx33             = _mm_sub_ps(ix3,jx3);
 277             dy33             = _mm_sub_ps(iy3,jy3);
 278             dz33             = _mm_sub_ps(iz3,jz3);
 279
 280             /* Calculate squared distance and things based on it */
 281             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 282             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 283             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 284             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 285             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 286             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 287             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 288             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 289             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 290             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 291
 292             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 293             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 294             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 295             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 296             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 297             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 298             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 299             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 300             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 301             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 302
 303             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 304             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 305             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 306             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 307             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 308             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 309             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 310             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 311             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 312
 313             fjx0             = _mm_setzero_ps();
 314             fjy0             = _mm_setzero_ps();
 315             fjz0             = _mm_setzero_ps();
 316             fjx1             = _mm_setzero_ps();
 317             fjy1             = _mm_setzero_ps();
 318             fjz1             = _mm_setzero_ps();
 319             fjx2             = _mm_setzero_ps();
 320             fjy2             = _mm_setzero_ps();
 321             fjz2             = _mm_setzero_ps();
 322             fjx3             = _mm_setzero_ps();
 323             fjy3             = _mm_setzero_ps();
 324             fjz3             = _mm_setzero_ps();
 325
 326             /**************************
 327              * CALCULATE INTERACTIONS *
 328              **************************/
 329
 330             if (gmx_mm_any_lt(rsq00,rcutoff2))
 331             {
 332
 333             r00              = _mm_mul_ps(rsq00,rinv00);
 334
 335             /* Calculate table index by multiplying r with table scale and truncate to integer */
 336             rt               = _mm_mul_ps(r00,vftabscale);
 337             vfitab           = _mm_cvttps_epi32(rt);
 338 #ifdef __XOP__
 339             vfeps            = _mm_frcz_ps(rt);
 340 #else
 341             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 342 #endif
 343             twovfeps         = _mm_add_ps(vfeps,vfeps);
 344             vfitab           = _mm_slli_epi32(vfitab,3);
 345
 346             /* CUBIC SPLINE TABLE DISPERSION */
 347             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 348             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 349             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 350             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 351             _MM_TRANSPOSE4_PS(Y,F,G,H);
 352             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 353             VV               = _mm_macc_ps(vfeps,Fp,Y);
 354             vvdw6            = _mm_mul_ps(c6_00,VV);
 355             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 356             fvdw6            = _mm_mul_ps(c6_00,FF);
 357
 358             /* CUBIC SPLINE TABLE REPULSION */
 359             vfitab           = _mm_add_epi32(vfitab,ifour);
 360             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 361             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 362             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 363             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 364             _MM_TRANSPOSE4_PS(Y,F,G,H);
 365             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 366             VV               = _mm_macc_ps(vfeps,Fp,Y);
 367             vvdw12           = _mm_mul_ps(c12_00,VV);
 368             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 369             fvdw12           = _mm_mul_ps(c12_00,FF);
 370             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 371             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 372
 373             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 374
 375             /* Update potential sum for this i atom from the interaction with this j atom. */
 376             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 377             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 378
 379             fscal            = fvdw;
 380
 381             fscal            = _mm_and_ps(fscal,cutoff_mask);
 382
 383              /* Update vectorial force */
 384             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 385             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 386             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 387
 388             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 389             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 390             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 391
 392             }
 393
 394             /**************************
 395              * CALCULATE INTERACTIONS *
 396              **************************/
 397
 398             if (gmx_mm_any_lt(rsq11,rcutoff2))
 399             {
 400
 401             /* REACTION-FIELD ELECTROSTATICS */
 402             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 403             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 404
 405             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 406
 407             /* Update potential sum for this i atom from the interaction with this j atom. */
 408             velec            = _mm_and_ps(velec,cutoff_mask);
 409             velecsum         = _mm_add_ps(velecsum,velec);
 410
 411             fscal            = felec;
 412
 413             fscal            = _mm_and_ps(fscal,cutoff_mask);
 414
 415              /* Update vectorial force */
 416             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 417             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 418             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 419
 420             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 421             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 422             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 423
 424             }
 425
 426             /**************************
 427              * CALCULATE INTERACTIONS *
 428              **************************/
 429
 430             if (gmx_mm_any_lt(rsq12,rcutoff2))
 431             {
 432
 433             /* REACTION-FIELD ELECTROSTATICS */
 434             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 435             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 436
 437             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 438
 439             /* Update potential sum for this i atom from the interaction with this j atom. */
 440             velec            = _mm_and_ps(velec,cutoff_mask);
 441             velecsum         = _mm_add_ps(velecsum,velec);
 442
 443             fscal            = felec;
 444
 445             fscal            = _mm_and_ps(fscal,cutoff_mask);
 446
 447              /* Update vectorial force */
 448             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 449             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 450             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 451
 452             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 453             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 454             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 455
 456             }
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             if (gmx_mm_any_lt(rsq13,rcutoff2))
 463             {
 464
 465             /* REACTION-FIELD ELECTROSTATICS */
 466             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
 467             felec            = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
 468
 469             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
 470
 471             /* Update potential sum for this i atom from the interaction with this j atom. */
 472             velec            = _mm_and_ps(velec,cutoff_mask);
 473             velecsum         = _mm_add_ps(velecsum,velec);
 474
 475             fscal            = felec;
 476
 477             fscal            = _mm_and_ps(fscal,cutoff_mask);
 478
 479              /* Update vectorial force */
 480             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 481             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 482             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 483
 484             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 485             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 486             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 487
 488             }
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             if (gmx_mm_any_lt(rsq21,rcutoff2))
 495             {
 496
 497             /* REACTION-FIELD ELECTROSTATICS */
 498             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 499             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 500
 501             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 502
 503             /* Update potential sum for this i atom from the interaction with this j atom. */
 504             velec            = _mm_and_ps(velec,cutoff_mask);
 505             velecsum         = _mm_add_ps(velecsum,velec);
 506
 507             fscal            = felec;
 508
 509             fscal            = _mm_and_ps(fscal,cutoff_mask);
 510
 511              /* Update vectorial force */
 512             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 513             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 514             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 515
 516             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 517             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 518             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 519
 520             }
 521
 522             /**************************
 523              * CALCULATE INTERACTIONS *
 524              **************************/
 525
 526             if (gmx_mm_any_lt(rsq22,rcutoff2))
 527             {
 528
 529             /* REACTION-FIELD ELECTROSTATICS */
 530             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
 531             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
 532
 533             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 534
 535             /* Update potential sum for this i atom from the interaction with this j atom. */
 536             velec            = _mm_and_ps(velec,cutoff_mask);
 537             velecsum         = _mm_add_ps(velecsum,velec);
 538
 539             fscal            = felec;
 540
 541             fscal            = _mm_and_ps(fscal,cutoff_mask);
 542
 543              /* Update vectorial force */
 544             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 545             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 546             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 547
 548             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 549             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 550             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 551
 552             }
 553
 554             /**************************
 555              * CALCULATE INTERACTIONS *
 556              **************************/
 557
 558             if (gmx_mm_any_lt(rsq23,rcutoff2))
 559             {
 560
 561             /* REACTION-FIELD ELECTROSTATICS */
 562             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
 563             felec            = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
 564
 565             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
 566
 567             /* Update potential sum for this i atom from the interaction with this j atom. */
 568             velec            = _mm_and_ps(velec,cutoff_mask);
 569             velecsum         = _mm_add_ps(velecsum,velec);
 570
 571             fscal            = felec;
 572
 573             fscal            = _mm_and_ps(fscal,cutoff_mask);
 574
 575              /* Update vectorial force */
 576             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 577             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 578             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 579
 580             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 581             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 582             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 583
 584             }
 585
 586             /**************************
 587              * CALCULATE INTERACTIONS *
 588              **************************/
 589
 590             if (gmx_mm_any_lt(rsq31,rcutoff2))
 591             {
 592
 593             /* REACTION-FIELD ELECTROSTATICS */
 594             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
 595             felec            = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
 596
 597             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
 598
 599             /* Update potential sum for this i atom from the interaction with this j atom. */
 600             velec            = _mm_and_ps(velec,cutoff_mask);
 601             velecsum         = _mm_add_ps(velecsum,velec);
 602
 603             fscal            = felec;
 604
 605             fscal            = _mm_and_ps(fscal,cutoff_mask);
 606
 607              /* Update vectorial force */
 608             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 609             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 610             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 611
 612             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 613             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 614             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 615
 616             }
 617
 618             /**************************
 619              * CALCULATE INTERACTIONS *
 620              **************************/
 621
 622             if (gmx_mm_any_lt(rsq32,rcutoff2))
 623             {
 624
 625             /* REACTION-FIELD ELECTROSTATICS */
 626             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
 627             felec            = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
 628
 629             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
 630
 631             /* Update potential sum for this i atom from the interaction with this j atom. */
 632             velec            = _mm_and_ps(velec,cutoff_mask);
 633             velecsum         = _mm_add_ps(velecsum,velec);
 634
 635             fscal            = felec;
 636
 637             fscal            = _mm_and_ps(fscal,cutoff_mask);
 638
 639              /* Update vectorial force */
 640             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 641             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 642             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 643
 644             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 645             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 646             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 647
 648             }
 649
 650             /**************************
 651              * CALCULATE INTERACTIONS *
 652              **************************/
 653
 654             if (gmx_mm_any_lt(rsq33,rcutoff2))
 655             {
 656
 657             /* REACTION-FIELD ELECTROSTATICS */
 658             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
 659             felec            = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
 660
 661             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
 662
 663             /* Update potential sum for this i atom from the interaction with this j atom. */
 664             velec            = _mm_and_ps(velec,cutoff_mask);
 665             velecsum         = _mm_add_ps(velecsum,velec);
 666
 667             fscal            = felec;
 668
 669             fscal            = _mm_and_ps(fscal,cutoff_mask);
 670
 671              /* Update vectorial force */
 672             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 673             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 674             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 675
 676             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 677             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 678             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 679
 680             }
 681
 682             fjptrA             = f+j_coord_offsetA;
 683             fjptrB             = f+j_coord_offsetB;
 684             fjptrC             = f+j_coord_offsetC;
 685             fjptrD             = f+j_coord_offsetD;
 686
 687             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 688                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 689                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 690
 691             /* Inner loop uses 417 flops */
 692         }
 693
 694         if(jidx<j_index_end)
 695         {
 696
 697             /* Get j neighbor index, and coordinate index */
 698             jnrlistA         = jjnr[jidx];
 699             jnrlistB         = jjnr[jidx+1];
 700             jnrlistC         = jjnr[jidx+2];
 701             jnrlistD         = jjnr[jidx+3];
 702             /* Sign of each element will be negative for non-real atoms.
 703              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 704              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 705              */
 706             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 707             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 708             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 709             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 710             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 711             j_coord_offsetA  = DIM*jnrA;
 712             j_coord_offsetB  = DIM*jnrB;
 713             j_coord_offsetC  = DIM*jnrC;
 714             j_coord_offsetD  = DIM*jnrD;
 715
 716             /* load j atom coordinates */
 717             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 718                                               x+j_coord_offsetC,x+j_coord_offsetD,
 719                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 720                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 721
 722             /* Calculate displacement vector */
 723             dx00             = _mm_sub_ps(ix0,jx0);
 724             dy00             = _mm_sub_ps(iy0,jy0);
 725             dz00             = _mm_sub_ps(iz0,jz0);
 726             dx11             = _mm_sub_ps(ix1,jx1);
 727             dy11             = _mm_sub_ps(iy1,jy1);
 728             dz11             = _mm_sub_ps(iz1,jz1);
 729             dx12             = _mm_sub_ps(ix1,jx2);
 730             dy12             = _mm_sub_ps(iy1,jy2);
 731             dz12             = _mm_sub_ps(iz1,jz2);
 732             dx13             = _mm_sub_ps(ix1,jx3);
 733             dy13             = _mm_sub_ps(iy1,jy3);
 734             dz13             = _mm_sub_ps(iz1,jz3);
 735             dx21             = _mm_sub_ps(ix2,jx1);
 736             dy21             = _mm_sub_ps(iy2,jy1);
 737             dz21             = _mm_sub_ps(iz2,jz1);
 738             dx22             = _mm_sub_ps(ix2,jx2);
 739             dy22             = _mm_sub_ps(iy2,jy2);
 740             dz22             = _mm_sub_ps(iz2,jz2);
 741             dx23             = _mm_sub_ps(ix2,jx3);
 742             dy23             = _mm_sub_ps(iy2,jy3);
 743             dz23             = _mm_sub_ps(iz2,jz3);
 744             dx31             = _mm_sub_ps(ix3,jx1);
 745             dy31             = _mm_sub_ps(iy3,jy1);
 746             dz31             = _mm_sub_ps(iz3,jz1);
 747             dx32             = _mm_sub_ps(ix3,jx2);
 748             dy32             = _mm_sub_ps(iy3,jy2);
 749             dz32             = _mm_sub_ps(iz3,jz2);
 750             dx33             = _mm_sub_ps(ix3,jx3);
 751             dy33             = _mm_sub_ps(iy3,jy3);
 752             dz33             = _mm_sub_ps(iz3,jz3);
 753
 754             /* Calculate squared distance and things based on it */
 755             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 756             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 757             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 758             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 759             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 760             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 761             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 762             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 763             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 764             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 765
 766             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 767             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 768             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 769             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 770             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 771             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 772             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 773             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 774             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 775             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 776
 777             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 778             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 779             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 780             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 781             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 782             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 783             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 784             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 785             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 786
 787             fjx0             = _mm_setzero_ps();
 788             fjy0             = _mm_setzero_ps();
 789             fjz0             = _mm_setzero_ps();
 790             fjx1             = _mm_setzero_ps();
 791             fjy1             = _mm_setzero_ps();
 792             fjz1             = _mm_setzero_ps();
 793             fjx2             = _mm_setzero_ps();
 794             fjy2             = _mm_setzero_ps();
 795             fjz2             = _mm_setzero_ps();
 796             fjx3             = _mm_setzero_ps();
 797             fjy3             = _mm_setzero_ps();
 798             fjz3             = _mm_setzero_ps();
 799
 800             /**************************
 801              * CALCULATE INTERACTIONS *
 802              **************************/
 803
 804             if (gmx_mm_any_lt(rsq00,rcutoff2))
 805             {
 806
 807             r00              = _mm_mul_ps(rsq00,rinv00);
 808             r00              = _mm_andnot_ps(dummy_mask,r00);
 809
 810             /* Calculate table index by multiplying r with table scale and truncate to integer */
 811             rt               = _mm_mul_ps(r00,vftabscale);
 812             vfitab           = _mm_cvttps_epi32(rt);
 813 #ifdef __XOP__
 814             vfeps            = _mm_frcz_ps(rt);
 815 #else
 816             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 817 #endif
 818             twovfeps         = _mm_add_ps(vfeps,vfeps);
 819             vfitab           = _mm_slli_epi32(vfitab,3);
 820
 821             /* CUBIC SPLINE TABLE DISPERSION */
 822             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 823             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 824             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 825             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 826             _MM_TRANSPOSE4_PS(Y,F,G,H);
 827             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 828             VV               = _mm_macc_ps(vfeps,Fp,Y);
 829             vvdw6            = _mm_mul_ps(c6_00,VV);
 830             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 831             fvdw6            = _mm_mul_ps(c6_00,FF);
 832
 833             /* CUBIC SPLINE TABLE REPULSION */
 834             vfitab           = _mm_add_epi32(vfitab,ifour);
 835             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 836             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 837             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 838             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 839             _MM_TRANSPOSE4_PS(Y,F,G,H);
 840             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 841             VV               = _mm_macc_ps(vfeps,Fp,Y);
 842             vvdw12           = _mm_mul_ps(c12_00,VV);
 843             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 844             fvdw12           = _mm_mul_ps(c12_00,FF);
 845             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 846             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 847
 848             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 849
 850             /* Update potential sum for this i atom from the interaction with this j atom. */
 851             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 852             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 853             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 854
 855             fscal            = fvdw;
 856
 857             fscal            = _mm_and_ps(fscal,cutoff_mask);
 858
 859             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 860
 861              /* Update vectorial force */
 862             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 863             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 864             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 865
 866             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 867             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 868             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 869
 870             }
 871
 872             /**************************
 873              * CALCULATE INTERACTIONS *
 874              **************************/
 875
 876             if (gmx_mm_any_lt(rsq11,rcutoff2))
 877             {
 878
 879             /* REACTION-FIELD ELECTROSTATICS */
 880             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 881             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 882
 883             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 884
 885             /* Update potential sum for this i atom from the interaction with this j atom. */
 886             velec            = _mm_and_ps(velec,cutoff_mask);
 887             velec            = _mm_andnot_ps(dummy_mask,velec);
 888             velecsum         = _mm_add_ps(velecsum,velec);
 889
 890             fscal            = felec;
 891
 892             fscal            = _mm_and_ps(fscal,cutoff_mask);
 893
 894             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 895
 896              /* Update vectorial force */
 897             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 898             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 899             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 900
 901             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 902             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 903             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 904
 905             }
 906
 907             /**************************
 908              * CALCULATE INTERACTIONS *
 909              **************************/
 910
 911             if (gmx_mm_any_lt(rsq12,rcutoff2))
 912             {
 913
 914             /* REACTION-FIELD ELECTROSTATICS */
 915             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 916             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 917
 918             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 919
 920             /* Update potential sum for this i atom from the interaction with this j atom. */
 921             velec            = _mm_and_ps(velec,cutoff_mask);
 922             velec            = _mm_andnot_ps(dummy_mask,velec);
 923             velecsum         = _mm_add_ps(velecsum,velec);
 924
 925             fscal            = felec;
 926
 927             fscal            = _mm_and_ps(fscal,cutoff_mask);
 928
 929             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 930
 931              /* Update vectorial force */
 932             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 933             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 934             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 935
 936             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 937             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 938             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 939
 940             }
 941
 942             /**************************
 943              * CALCULATE INTERACTIONS *
 944              **************************/
 945
 946             if (gmx_mm_any_lt(rsq13,rcutoff2))
 947             {
 948
 949             /* REACTION-FIELD ELECTROSTATICS */
 950             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
 951             felec            = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
 952
 953             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
 954
 955             /* Update potential sum for this i atom from the interaction with this j atom. */
 956             velec            = _mm_and_ps(velec,cutoff_mask);
 957             velec            = _mm_andnot_ps(dummy_mask,velec);
 958             velecsum         = _mm_add_ps(velecsum,velec);
 959
 960             fscal            = felec;
 961
 962             fscal            = _mm_and_ps(fscal,cutoff_mask);
 963
 964             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 965
 966              /* Update vectorial force */
 967             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 968             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 969             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 970
 971             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 972             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 973             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 974
 975             }
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             if (gmx_mm_any_lt(rsq21,rcutoff2))
 982             {
 983
 984             /* REACTION-FIELD ELECTROSTATICS */
 985             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 986             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 987
 988             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 989
 990             /* Update potential sum for this i atom from the interaction with this j atom. */
 991             velec            = _mm_and_ps(velec,cutoff_mask);
 992             velec            = _mm_andnot_ps(dummy_mask,velec);
 993             velecsum         = _mm_add_ps(velecsum,velec);
 994
 995             fscal            = felec;
 996
 997             fscal            = _mm_and_ps(fscal,cutoff_mask);
 998
 999             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1000
1001              /* Update vectorial force */
1002             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1003             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1004             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1005
1006             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1007             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1008             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1009
1010             }
1011
1012             /**************************
1013              * CALCULATE INTERACTIONS *
1014              **************************/
1015
1016             if (gmx_mm_any_lt(rsq22,rcutoff2))
1017             {
1018
1019             /* REACTION-FIELD ELECTROSTATICS */
1020             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
1021             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1022
1023             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1024
1025             /* Update potential sum for this i atom from the interaction with this j atom. */
1026             velec            = _mm_and_ps(velec,cutoff_mask);
1027             velec            = _mm_andnot_ps(dummy_mask,velec);
1028             velecsum         = _mm_add_ps(velecsum,velec);
1029
1030             fscal            = felec;
1031
1032             fscal            = _mm_and_ps(fscal,cutoff_mask);
1033
1034             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1035
1036              /* Update vectorial force */
1037             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1038             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1039             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1040
1041             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1042             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1043             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1044
1045             }
1046
1047             /**************************
1048              * CALCULATE INTERACTIONS *
1049              **************************/
1050
1051             if (gmx_mm_any_lt(rsq23,rcutoff2))
1052             {
1053
1054             /* REACTION-FIELD ELECTROSTATICS */
1055             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
1056             felec            = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1057
1058             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
1059
1060             /* Update potential sum for this i atom from the interaction with this j atom. */
1061             velec            = _mm_and_ps(velec,cutoff_mask);
1062             velec            = _mm_andnot_ps(dummy_mask,velec);
1063             velecsum         = _mm_add_ps(velecsum,velec);
1064
1065             fscal            = felec;
1066
1067             fscal            = _mm_and_ps(fscal,cutoff_mask);
1068
1069             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1070
1071              /* Update vectorial force */
1072             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1073             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1074             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1075
1076             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1077             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1078             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1079
1080             }
1081
1082             /**************************
1083              * CALCULATE INTERACTIONS *
1084              **************************/
1085
1086             if (gmx_mm_any_lt(rsq31,rcutoff2))
1087             {
1088
1089             /* REACTION-FIELD ELECTROSTATICS */
1090             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
1091             felec            = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1092
1093             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
1094
1095             /* Update potential sum for this i atom from the interaction with this j atom. */
1096             velec            = _mm_and_ps(velec,cutoff_mask);
1097             velec            = _mm_andnot_ps(dummy_mask,velec);
1098             velecsum         = _mm_add_ps(velecsum,velec);
1099
1100             fscal            = felec;
1101
1102             fscal            = _mm_and_ps(fscal,cutoff_mask);
1103
1104             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1105
1106              /* Update vectorial force */
1107             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1108             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1109             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1110
1111             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1112             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1113             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1114
1115             }
1116
1117             /**************************
1118              * CALCULATE INTERACTIONS *
1119              **************************/
1120
1121             if (gmx_mm_any_lt(rsq32,rcutoff2))
1122             {
1123
1124             /* REACTION-FIELD ELECTROSTATICS */
1125             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
1126             felec            = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1127
1128             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
1129
1130             /* Update potential sum for this i atom from the interaction with this j atom. */
1131             velec            = _mm_and_ps(velec,cutoff_mask);
1132             velec            = _mm_andnot_ps(dummy_mask,velec);
1133             velecsum         = _mm_add_ps(velecsum,velec);
1134
1135             fscal            = felec;
1136
1137             fscal            = _mm_and_ps(fscal,cutoff_mask);
1138
1139             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1140
1141              /* Update vectorial force */
1142             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1143             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1144             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1145
1146             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1147             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1148             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1149
1150             }
1151
1152             /**************************
1153              * CALCULATE INTERACTIONS *
1154              **************************/
1155
1156             if (gmx_mm_any_lt(rsq33,rcutoff2))
1157             {
1158
1159             /* REACTION-FIELD ELECTROSTATICS */
1160             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
1161             felec            = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1162
1163             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
1164
1165             /* Update potential sum for this i atom from the interaction with this j atom. */
1166             velec            = _mm_and_ps(velec,cutoff_mask);
1167             velec            = _mm_andnot_ps(dummy_mask,velec);
1168             velecsum         = _mm_add_ps(velecsum,velec);
1169
1170             fscal            = felec;
1171
1172             fscal            = _mm_and_ps(fscal,cutoff_mask);
1173
1174             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1175
1176              /* Update vectorial force */
1177             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1178             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1179             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1180
1181             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1182             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1183             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1184
1185             }
1186
1187             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1188             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1189             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1190             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1191
1192             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1193                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1194                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1195
1196             /* Inner loop uses 418 flops */
1197         }
1198
1199         /* End of innermost loop */
1200
1201         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1202                                               f+i_coord_offset,fshift+i_shift_offset);
1203
1204         ggid                        = gid[iidx];
1205         /* Update potential energies */
1206         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1207         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1208
1209         /* Increment number of inner iterations */
1210         inneriter                  += j_index_end - j_index_start;
1211
1212         /* Outer loop uses 26 flops */
1213     }
1214
1215     /* Increment number of outer iterations */
1216     outeriter        += nri;
1217
1218     /* Update outer/inner flops */
1219
1220     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*418);
1221 }
1222 /*
1223  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1224  * Electrostatics interaction: ReactionField
1225  * VdW interaction:            CubicSplineTable
1226  * Geometry:                   Water4-Water4
1227  * Calculate force/pot:        Force
1228  */
1229 void
1230 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1231                     (t_nblist                    * gmx_restrict       nlist,
1232                      rvec                        * gmx_restrict          xx,
1233                      rvec                        * gmx_restrict          ff,
1234                      t_forcerec                  * gmx_restrict          fr,
1235                      t_mdatoms                   * gmx_restrict     mdatoms,
1236                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1237                      t_nrnb                      * gmx_restrict        nrnb)
1238 {
1239     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1240      * just 0 for non-waters.
1241      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1242      * jnr indices corresponding to data put in the four positions in the SIMD register.
1243      */
1244     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1245     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1246     int              jnrA,jnrB,jnrC,jnrD;
1247     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1248     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1249     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1250     real             rcutoff_scalar;
1251     real             *shiftvec,*fshift,*x,*f;
1252     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1253     real             scratch[4*DIM];
1254     __m128           fscal,rcutoff,rcutoff2,jidxall;
1255     int              vdwioffset0;
1256     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1257     int              vdwioffset1;
1258     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1259     int              vdwioffset2;
1260     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1261     int              vdwioffset3;
1262     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1263     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1264     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1265     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1266     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1267     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1268     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1269     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1270     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1271     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1272     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1273     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1274     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1275     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1276     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1277     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1278     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1279     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1280     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1281     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1282     real             *charge;
1283     int              nvdwtype;
1284     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1285     int              *vdwtype;
1286     real             *vdwparam;
1287     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1288     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1289     __m128i          vfitab;
1290     __m128i          ifour       = _mm_set1_epi32(4);
1291     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1292     real             *vftab;
1293     __m128           dummy_mask,cutoff_mask;
1294     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1295     __m128           one     = _mm_set1_ps(1.0);
1296     __m128           two     = _mm_set1_ps(2.0);
1297     x                = xx[0];
1298     f                = ff[0];
1299
1300     nri              = nlist->nri;
1301     iinr             = nlist->iinr;
1302     jindex           = nlist->jindex;
1303     jjnr             = nlist->jjnr;
1304     shiftidx         = nlist->shift;
1305     gid              = nlist->gid;
1306     shiftvec         = fr->shift_vec[0];
1307     fshift           = fr->fshift[0];
1308     facel            = _mm_set1_ps(fr->epsfac);
1309     charge           = mdatoms->chargeA;
1310     krf              = _mm_set1_ps(fr->ic->k_rf);
1311     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1312     crf              = _mm_set1_ps(fr->ic->c_rf);
1313     nvdwtype         = fr->ntype;
1314     vdwparam         = fr->nbfp;
1315     vdwtype          = mdatoms->typeA;
1316
1317     vftab            = kernel_data->table_vdw->data;
1318     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1319
1320     /* Setup water-specific parameters */
1321     inr              = nlist->iinr[0];
1322     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1323     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1324     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1325     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1326
1327     jq1              = _mm_set1_ps(charge[inr+1]);
1328     jq2              = _mm_set1_ps(charge[inr+2]);
1329     jq3              = _mm_set1_ps(charge[inr+3]);
1330     vdwjidx0A        = 2*vdwtype[inr+0];
1331     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1332     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1333     qq11             = _mm_mul_ps(iq1,jq1);
1334     qq12             = _mm_mul_ps(iq1,jq2);
1335     qq13             = _mm_mul_ps(iq1,jq3);
1336     qq21             = _mm_mul_ps(iq2,jq1);
1337     qq22             = _mm_mul_ps(iq2,jq2);
1338     qq23             = _mm_mul_ps(iq2,jq3);
1339     qq31             = _mm_mul_ps(iq3,jq1);
1340     qq32             = _mm_mul_ps(iq3,jq2);
1341     qq33             = _mm_mul_ps(iq3,jq3);
1342
1343     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1344     rcutoff_scalar   = fr->rcoulomb;
1345     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1346     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1347
1348     /* Avoid stupid compiler warnings */
1349     jnrA = jnrB = jnrC = jnrD = 0;
1350     j_coord_offsetA = 0;
1351     j_coord_offsetB = 0;
1352     j_coord_offsetC = 0;
1353     j_coord_offsetD = 0;
1354
1355     outeriter        = 0;
1356     inneriter        = 0;
1357
1358     for(iidx=0;iidx<4*DIM;iidx++)
1359     {
1360         scratch[iidx] = 0.0;
1361     }
1362
1363     /* Start outer loop over neighborlists */
1364     for(iidx=0; iidx<nri; iidx++)
1365     {
1366         /* Load shift vector for this list */
1367         i_shift_offset   = DIM*shiftidx[iidx];
1368
1369         /* Load limits for loop over neighbors */
1370         j_index_start    = jindex[iidx];
1371         j_index_end      = jindex[iidx+1];
1372
1373         /* Get outer coordinate index */
1374         inr              = iinr[iidx];
1375         i_coord_offset   = DIM*inr;
1376
1377         /* Load i particle coords and add shift vector */
1378         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1379                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1380
1381         fix0             = _mm_setzero_ps();
1382         fiy0             = _mm_setzero_ps();
1383         fiz0             = _mm_setzero_ps();
1384         fix1             = _mm_setzero_ps();
1385         fiy1             = _mm_setzero_ps();
1386         fiz1             = _mm_setzero_ps();
1387         fix2             = _mm_setzero_ps();
1388         fiy2             = _mm_setzero_ps();
1389         fiz2             = _mm_setzero_ps();
1390         fix3             = _mm_setzero_ps();
1391         fiy3             = _mm_setzero_ps();
1392         fiz3             = _mm_setzero_ps();
1393
1394         /* Start inner kernel loop */
1395         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1396         {
1397
1398             /* Get j neighbor index, and coordinate index */
1399             jnrA             = jjnr[jidx];
1400             jnrB             = jjnr[jidx+1];
1401             jnrC             = jjnr[jidx+2];
1402             jnrD             = jjnr[jidx+3];
1403             j_coord_offsetA  = DIM*jnrA;
1404             j_coord_offsetB  = DIM*jnrB;
1405             j_coord_offsetC  = DIM*jnrC;
1406             j_coord_offsetD  = DIM*jnrD;
1407
1408             /* load j atom coordinates */
1409             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1410                                               x+j_coord_offsetC,x+j_coord_offsetD,
1411                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1412                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1413
1414             /* Calculate displacement vector */
1415             dx00             = _mm_sub_ps(ix0,jx0);
1416             dy00             = _mm_sub_ps(iy0,jy0);
1417             dz00             = _mm_sub_ps(iz0,jz0);
1418             dx11             = _mm_sub_ps(ix1,jx1);
1419             dy11             = _mm_sub_ps(iy1,jy1);
1420             dz11             = _mm_sub_ps(iz1,jz1);
1421             dx12             = _mm_sub_ps(ix1,jx2);
1422             dy12             = _mm_sub_ps(iy1,jy2);
1423             dz12             = _mm_sub_ps(iz1,jz2);
1424             dx13             = _mm_sub_ps(ix1,jx3);
1425             dy13             = _mm_sub_ps(iy1,jy3);
1426             dz13             = _mm_sub_ps(iz1,jz3);
1427             dx21             = _mm_sub_ps(ix2,jx1);
1428             dy21             = _mm_sub_ps(iy2,jy1);
1429             dz21             = _mm_sub_ps(iz2,jz1);
1430             dx22             = _mm_sub_ps(ix2,jx2);
1431             dy22             = _mm_sub_ps(iy2,jy2);
1432             dz22             = _mm_sub_ps(iz2,jz2);
1433             dx23             = _mm_sub_ps(ix2,jx3);
1434             dy23             = _mm_sub_ps(iy2,jy3);
1435             dz23             = _mm_sub_ps(iz2,jz3);
1436             dx31             = _mm_sub_ps(ix3,jx1);
1437             dy31             = _mm_sub_ps(iy3,jy1);
1438             dz31             = _mm_sub_ps(iz3,jz1);
1439             dx32             = _mm_sub_ps(ix3,jx2);
1440             dy32             = _mm_sub_ps(iy3,jy2);
1441             dz32             = _mm_sub_ps(iz3,jz2);
1442             dx33             = _mm_sub_ps(ix3,jx3);
1443             dy33             = _mm_sub_ps(iy3,jy3);
1444             dz33             = _mm_sub_ps(iz3,jz3);
1445
1446             /* Calculate squared distance and things based on it */
1447             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1448             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1449             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1450             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1451             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1452             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1453             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1454             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1455             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1456             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1457
1458             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1459             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1460             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1461             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1462             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1463             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1464             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1465             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1466             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1467             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1468
1469             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1470             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1471             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1472             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1473             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1474             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1475             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1476             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1477             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1478
1479             fjx0             = _mm_setzero_ps();
1480             fjy0             = _mm_setzero_ps();
1481             fjz0             = _mm_setzero_ps();
1482             fjx1             = _mm_setzero_ps();
1483             fjy1             = _mm_setzero_ps();
1484             fjz1             = _mm_setzero_ps();
1485             fjx2             = _mm_setzero_ps();
1486             fjy2             = _mm_setzero_ps();
1487             fjz2             = _mm_setzero_ps();
1488             fjx3             = _mm_setzero_ps();
1489             fjy3             = _mm_setzero_ps();
1490             fjz3             = _mm_setzero_ps();
1491
1492             /**************************
1493              * CALCULATE INTERACTIONS *
1494              **************************/
1495
1496             if (gmx_mm_any_lt(rsq00,rcutoff2))
1497             {
1498
1499             r00              = _mm_mul_ps(rsq00,rinv00);
1500
1501             /* Calculate table index by multiplying r with table scale and truncate to integer */
1502             rt               = _mm_mul_ps(r00,vftabscale);
1503             vfitab           = _mm_cvttps_epi32(rt);
1504 #ifdef __XOP__
1505             vfeps            = _mm_frcz_ps(rt);
1506 #else
1507             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1508 #endif
1509             twovfeps         = _mm_add_ps(vfeps,vfeps);
1510             vfitab           = _mm_slli_epi32(vfitab,3);
1511
1512             /* CUBIC SPLINE TABLE DISPERSION */
1513             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1514             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1515             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1516             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1517             _MM_TRANSPOSE4_PS(Y,F,G,H);
1518             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1519             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1520             fvdw6            = _mm_mul_ps(c6_00,FF);
1521
1522             /* CUBIC SPLINE TABLE REPULSION */
1523             vfitab           = _mm_add_epi32(vfitab,ifour);
1524             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1525             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1526             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1527             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1528             _MM_TRANSPOSE4_PS(Y,F,G,H);
1529             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1530             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1531             fvdw12           = _mm_mul_ps(c12_00,FF);
1532             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1533
1534             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1535
1536             fscal            = fvdw;
1537
1538             fscal            = _mm_and_ps(fscal,cutoff_mask);
1539
1540              /* Update vectorial force */
1541             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1542             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1543             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1544
1545             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1546             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1547             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1548
1549             }
1550
1551             /**************************
1552              * CALCULATE INTERACTIONS *
1553              **************************/
1554
1555             if (gmx_mm_any_lt(rsq11,rcutoff2))
1556             {
1557
1558             /* REACTION-FIELD ELECTROSTATICS */
1559             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1560
1561             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1562
1563             fscal            = felec;
1564
1565             fscal            = _mm_and_ps(fscal,cutoff_mask);
1566
1567              /* Update vectorial force */
1568             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1569             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1570             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1571
1572             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1573             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1574             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1575
1576             }
1577
1578             /**************************
1579              * CALCULATE INTERACTIONS *
1580              **************************/
1581
1582             if (gmx_mm_any_lt(rsq12,rcutoff2))
1583             {
1584
1585             /* REACTION-FIELD ELECTROSTATICS */
1586             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1587
1588             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1589
1590             fscal            = felec;
1591
1592             fscal            = _mm_and_ps(fscal,cutoff_mask);
1593
1594              /* Update vectorial force */
1595             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1596             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1597             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1598
1599             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1600             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1601             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1602
1603             }
1604
1605             /**************************
1606              * CALCULATE INTERACTIONS *
1607              **************************/
1608
1609             if (gmx_mm_any_lt(rsq13,rcutoff2))
1610             {
1611
1612             /* REACTION-FIELD ELECTROSTATICS */
1613             felec            = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1614
1615             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
1616
1617             fscal            = felec;
1618
1619             fscal            = _mm_and_ps(fscal,cutoff_mask);
1620
1621              /* Update vectorial force */
1622             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1623             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1624             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1625
1626             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1627             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1628             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1629
1630             }
1631
1632             /**************************
1633              * CALCULATE INTERACTIONS *
1634              **************************/
1635
1636             if (gmx_mm_any_lt(rsq21,rcutoff2))
1637             {
1638
1639             /* REACTION-FIELD ELECTROSTATICS */
1640             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1641
1642             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1643
1644             fscal            = felec;
1645
1646             fscal            = _mm_and_ps(fscal,cutoff_mask);
1647
1648              /* Update vectorial force */
1649             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1650             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1651             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1652
1653             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1654             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1655             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1656
1657             }
1658
1659             /**************************
1660              * CALCULATE INTERACTIONS *
1661              **************************/
1662
1663             if (gmx_mm_any_lt(rsq22,rcutoff2))
1664             {
1665
1666             /* REACTION-FIELD ELECTROSTATICS */
1667             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1668
1669             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1670
1671             fscal            = felec;
1672
1673             fscal            = _mm_and_ps(fscal,cutoff_mask);
1674
1675              /* Update vectorial force */
1676             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1677             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1678             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1679
1680             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1681             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1682             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1683
1684             }
1685
1686             /**************************
1687              * CALCULATE INTERACTIONS *
1688              **************************/
1689
1690             if (gmx_mm_any_lt(rsq23,rcutoff2))
1691             {
1692
1693             /* REACTION-FIELD ELECTROSTATICS */
1694             felec            = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1695
1696             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
1697
1698             fscal            = felec;
1699
1700             fscal            = _mm_and_ps(fscal,cutoff_mask);
1701
1702              /* Update vectorial force */
1703             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1704             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1705             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1706
1707             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1708             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1709             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1710
1711             }
1712
1713             /**************************
1714              * CALCULATE INTERACTIONS *
1715              **************************/
1716
1717             if (gmx_mm_any_lt(rsq31,rcutoff2))
1718             {
1719
1720             /* REACTION-FIELD ELECTROSTATICS */
1721             felec            = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1722
1723             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
1724
1725             fscal            = felec;
1726
1727             fscal            = _mm_and_ps(fscal,cutoff_mask);
1728
1729              /* Update vectorial force */
1730             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1731             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1732             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1733
1734             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1735             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1736             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1737
1738             }
1739
1740             /**************************
1741              * CALCULATE INTERACTIONS *
1742              **************************/
1743
1744             if (gmx_mm_any_lt(rsq32,rcutoff2))
1745             {
1746
1747             /* REACTION-FIELD ELECTROSTATICS */
1748             felec            = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1749
1750             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
1751
1752             fscal            = felec;
1753
1754             fscal            = _mm_and_ps(fscal,cutoff_mask);
1755
1756              /* Update vectorial force */
1757             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1758             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1759             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1760
1761             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1762             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1763             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1764
1765             }
1766
1767             /**************************
1768              * CALCULATE INTERACTIONS *
1769              **************************/
1770
1771             if (gmx_mm_any_lt(rsq33,rcutoff2))
1772             {
1773
1774             /* REACTION-FIELD ELECTROSTATICS */
1775             felec            = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1776
1777             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
1778
1779             fscal            = felec;
1780
1781             fscal            = _mm_and_ps(fscal,cutoff_mask);
1782
1783              /* Update vectorial force */
1784             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1785             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1786             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1787
1788             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1789             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1790             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1791
1792             }
1793
1794             fjptrA             = f+j_coord_offsetA;
1795             fjptrB             = f+j_coord_offsetB;
1796             fjptrC             = f+j_coord_offsetC;
1797             fjptrD             = f+j_coord_offsetD;
1798
1799             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1800                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1801                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1802
1803             /* Inner loop uses 354 flops */
1804         }
1805
1806         if(jidx<j_index_end)
1807         {
1808
1809             /* Get j neighbor index, and coordinate index */
1810             jnrlistA         = jjnr[jidx];
1811             jnrlistB         = jjnr[jidx+1];
1812             jnrlistC         = jjnr[jidx+2];
1813             jnrlistD         = jjnr[jidx+3];
1814             /* Sign of each element will be negative for non-real atoms.
1815              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1816              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1817              */
1818             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1819             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1820             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1821             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1822             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1823             j_coord_offsetA  = DIM*jnrA;
1824             j_coord_offsetB  = DIM*jnrB;
1825             j_coord_offsetC  = DIM*jnrC;
1826             j_coord_offsetD  = DIM*jnrD;
1827
1828             /* load j atom coordinates */
1829             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1830                                               x+j_coord_offsetC,x+j_coord_offsetD,
1831                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1832                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1833
1834             /* Calculate displacement vector */
1835             dx00             = _mm_sub_ps(ix0,jx0);
1836             dy00             = _mm_sub_ps(iy0,jy0);
1837             dz00             = _mm_sub_ps(iz0,jz0);
1838             dx11             = _mm_sub_ps(ix1,jx1);
1839             dy11             = _mm_sub_ps(iy1,jy1);
1840             dz11             = _mm_sub_ps(iz1,jz1);
1841             dx12             = _mm_sub_ps(ix1,jx2);
1842             dy12             = _mm_sub_ps(iy1,jy2);
1843             dz12             = _mm_sub_ps(iz1,jz2);
1844             dx13             = _mm_sub_ps(ix1,jx3);
1845             dy13             = _mm_sub_ps(iy1,jy3);
1846             dz13             = _mm_sub_ps(iz1,jz3);
1847             dx21             = _mm_sub_ps(ix2,jx1);
1848             dy21             = _mm_sub_ps(iy2,jy1);
1849             dz21             = _mm_sub_ps(iz2,jz1);
1850             dx22             = _mm_sub_ps(ix2,jx2);
1851             dy22             = _mm_sub_ps(iy2,jy2);
1852             dz22             = _mm_sub_ps(iz2,jz2);
1853             dx23             = _mm_sub_ps(ix2,jx3);
1854             dy23             = _mm_sub_ps(iy2,jy3);
1855             dz23             = _mm_sub_ps(iz2,jz3);
1856             dx31             = _mm_sub_ps(ix3,jx1);
1857             dy31             = _mm_sub_ps(iy3,jy1);
1858             dz31             = _mm_sub_ps(iz3,jz1);
1859             dx32             = _mm_sub_ps(ix3,jx2);
1860             dy32             = _mm_sub_ps(iy3,jy2);
1861             dz32             = _mm_sub_ps(iz3,jz2);
1862             dx33             = _mm_sub_ps(ix3,jx3);
1863             dy33             = _mm_sub_ps(iy3,jy3);
1864             dz33             = _mm_sub_ps(iz3,jz3);
1865
1866             /* Calculate squared distance and things based on it */
1867             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1868             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1869             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1870             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1871             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1872             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1873             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1874             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1875             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1876             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1877
1878             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1879             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1880             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1881             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1882             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1883             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1884             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1885             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1886             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1887             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1888
1889             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1890             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1891             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1892             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1893             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1894             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1895             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1896             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1897             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1898
1899             fjx0             = _mm_setzero_ps();
1900             fjy0             = _mm_setzero_ps();
1901             fjz0             = _mm_setzero_ps();
1902             fjx1             = _mm_setzero_ps();
1903             fjy1             = _mm_setzero_ps();
1904             fjz1             = _mm_setzero_ps();
1905             fjx2             = _mm_setzero_ps();
1906             fjy2             = _mm_setzero_ps();
1907             fjz2             = _mm_setzero_ps();
1908             fjx3             = _mm_setzero_ps();
1909             fjy3             = _mm_setzero_ps();
1910             fjz3             = _mm_setzero_ps();
1911
1912             /**************************
1913              * CALCULATE INTERACTIONS *
1914              **************************/
1915
1916             if (gmx_mm_any_lt(rsq00,rcutoff2))
1917             {
1918
1919             r00              = _mm_mul_ps(rsq00,rinv00);
1920             r00              = _mm_andnot_ps(dummy_mask,r00);
1921
1922             /* Calculate table index by multiplying r with table scale and truncate to integer */
1923             rt               = _mm_mul_ps(r00,vftabscale);
1924             vfitab           = _mm_cvttps_epi32(rt);
1925 #ifdef __XOP__
1926             vfeps            = _mm_frcz_ps(rt);
1927 #else
1928             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1929 #endif
1930             twovfeps         = _mm_add_ps(vfeps,vfeps);
1931             vfitab           = _mm_slli_epi32(vfitab,3);
1932
1933             /* CUBIC SPLINE TABLE DISPERSION */
1934             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1935             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1936             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1937             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1938             _MM_TRANSPOSE4_PS(Y,F,G,H);
1939             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1940             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1941             fvdw6            = _mm_mul_ps(c6_00,FF);
1942
1943             /* CUBIC SPLINE TABLE REPULSION */
1944             vfitab           = _mm_add_epi32(vfitab,ifour);
1945             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1946             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1947             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1948             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1949             _MM_TRANSPOSE4_PS(Y,F,G,H);
1950             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1951             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1952             fvdw12           = _mm_mul_ps(c12_00,FF);
1953             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1954
1955             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1956
1957             fscal            = fvdw;
1958
1959             fscal            = _mm_and_ps(fscal,cutoff_mask);
1960
1961             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1962
1963              /* Update vectorial force */
1964             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1965             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1966             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1967
1968             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1969             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1970             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1971
1972             }
1973
1974             /**************************
1975              * CALCULATE INTERACTIONS *
1976              **************************/
1977
1978             if (gmx_mm_any_lt(rsq11,rcutoff2))
1979             {
1980
1981             /* REACTION-FIELD ELECTROSTATICS */
1982             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1983
1984             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1985
1986             fscal            = felec;
1987
1988             fscal            = _mm_and_ps(fscal,cutoff_mask);
1989
1990             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1991
1992              /* Update vectorial force */
1993             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1994             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1995             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1996
1997             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1998             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1999             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
2000
2001             }
2002
2003             /**************************
2004              * CALCULATE INTERACTIONS *
2005              **************************/
2006
2007             if (gmx_mm_any_lt(rsq12,rcutoff2))
2008             {
2009
2010             /* REACTION-FIELD ELECTROSTATICS */
2011             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
2012
2013             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
2014
2015             fscal            = felec;
2016
2017             fscal            = _mm_and_ps(fscal,cutoff_mask);
2018
2019             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2020
2021              /* Update vectorial force */
2022             fix1             = _mm_macc_ps(dx12,fscal,fix1);
2023             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
2024             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
2025
2026             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
2027             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
2028             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
2029
2030             }
2031
2032             /**************************
2033              * CALCULATE INTERACTIONS *
2034              **************************/
2035
2036             if (gmx_mm_any_lt(rsq13,rcutoff2))
2037             {
2038
2039             /* REACTION-FIELD ELECTROSTATICS */
2040             felec            = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
2041
2042             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
2043
2044             fscal            = felec;
2045
2046             fscal            = _mm_and_ps(fscal,cutoff_mask);
2047
2048             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2049
2050              /* Update vectorial force */
2051             fix1             = _mm_macc_ps(dx13,fscal,fix1);
2052             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
2053             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
2054
2055             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
2056             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
2057             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
2058
2059             }
2060
2061             /**************************
2062              * CALCULATE INTERACTIONS *
2063              **************************/
2064
2065             if (gmx_mm_any_lt(rsq21,rcutoff2))
2066             {
2067
2068             /* REACTION-FIELD ELECTROSTATICS */
2069             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
2070
2071             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
2072
2073             fscal            = felec;
2074
2075             fscal            = _mm_and_ps(fscal,cutoff_mask);
2076
2077             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2078
2079              /* Update vectorial force */
2080             fix2             = _mm_macc_ps(dx21,fscal,fix2);
2081             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
2082             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
2083
2084             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
2085             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
2086             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
2087
2088             }
2089
2090             /**************************
2091              * CALCULATE INTERACTIONS *
2092              **************************/
2093
2094             if (gmx_mm_any_lt(rsq22,rcutoff2))
2095             {
2096
2097             /* REACTION-FIELD ELECTROSTATICS */
2098             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
2099
2100             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2101
2102             fscal            = felec;
2103
2104             fscal            = _mm_and_ps(fscal,cutoff_mask);
2105
2106             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2107
2108              /* Update vectorial force */
2109             fix2             = _mm_macc_ps(dx22,fscal,fix2);
2110             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
2111             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
2112
2113             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
2114             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
2115             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
2116
2117             }
2118
2119             /**************************
2120              * CALCULATE INTERACTIONS *
2121              **************************/
2122
2123             if (gmx_mm_any_lt(rsq23,rcutoff2))
2124             {
2125
2126             /* REACTION-FIELD ELECTROSTATICS */
2127             felec            = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
2128
2129             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
2130
2131             fscal            = felec;
2132
2133             fscal            = _mm_and_ps(fscal,cutoff_mask);
2134
2135             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2136
2137              /* Update vectorial force */
2138             fix2             = _mm_macc_ps(dx23,fscal,fix2);
2139             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
2140             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
2141
2142             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
2143             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
2144             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
2145
2146             }
2147
2148             /**************************
2149              * CALCULATE INTERACTIONS *
2150              **************************/
2151
2152             if (gmx_mm_any_lt(rsq31,rcutoff2))
2153             {
2154
2155             /* REACTION-FIELD ELECTROSTATICS */
2156             felec            = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
2157
2158             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
2159
2160             fscal            = felec;
2161
2162             fscal            = _mm_and_ps(fscal,cutoff_mask);
2163
2164             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2165
2166              /* Update vectorial force */
2167             fix3             = _mm_macc_ps(dx31,fscal,fix3);
2168             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
2169             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
2170
2171             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
2172             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
2173             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
2174
2175             }
2176
2177             /**************************
2178              * CALCULATE INTERACTIONS *
2179              **************************/
2180
2181             if (gmx_mm_any_lt(rsq32,rcutoff2))
2182             {
2183
2184             /* REACTION-FIELD ELECTROSTATICS */
2185             felec            = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
2186
2187             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
2188
2189             fscal            = felec;
2190
2191             fscal            = _mm_and_ps(fscal,cutoff_mask);
2192
2193             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2194
2195              /* Update vectorial force */
2196             fix3             = _mm_macc_ps(dx32,fscal,fix3);
2197             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
2198             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
2199
2200             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
2201             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
2202             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
2203
2204             }
2205
2206             /**************************
2207              * CALCULATE INTERACTIONS *
2208              **************************/
2209
2210             if (gmx_mm_any_lt(rsq33,rcutoff2))
2211             {
2212
2213             /* REACTION-FIELD ELECTROSTATICS */
2214             felec            = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
2215
2216             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
2217
2218             fscal            = felec;
2219
2220             fscal            = _mm_and_ps(fscal,cutoff_mask);
2221
2222             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2223
2224              /* Update vectorial force */
2225             fix3             = _mm_macc_ps(dx33,fscal,fix3);
2226             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
2227             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
2228
2229             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
2230             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
2231             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
2232
2233             }
2234
2235             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2236             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2237             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2238             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2239
2240             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2241                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2242                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2243
2244             /* Inner loop uses 355 flops */
2245         }
2246
2247         /* End of innermost loop */
2248
2249         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2250                                               f+i_coord_offset,fshift+i_shift_offset);
2251
2252         /* Increment number of inner iterations */
2253         inneriter                  += j_index_end - j_index_start;
2254
2255         /* Outer loop uses 24 flops */
2256     }
2257
2258     /* Increment number of outer iterations */
2259     outeriter        += nri;
2260
2261     /* Update outer/inner flops */
2262
2263     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*355);
2264 }