src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwCSTab_GeomW4W4_sse4_1_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 sse4_1_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_sse4_1_single.h"
  50 #include "kernelutil_x86_sse4_1_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_sse4_1_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_sse4_1_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwioffset3;
  92     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  93     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  94     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  95     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  96     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  97     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  98     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  99     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 100     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 101     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 102     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 103     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 104     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 105     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 106     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 107     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 108     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 109     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 110     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 111     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 112     real             *charge;
 113     int              nvdwtype;
 114     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 115     int              *vdwtype;
 116     real             *vdwparam;
 117     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 118     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 119     __m128i          vfitab;
 120     __m128i          ifour       = _mm_set1_epi32(4);
 121     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 122     real             *vftab;
 123     __m128           dummy_mask,cutoff_mask;
 124     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 125     __m128           one     = _mm_set1_ps(1.0);
 126     __m128           two     = _mm_set1_ps(2.0);
 127     x                = xx[0];
 128     f                = ff[0];
 129
 130     nri              = nlist->nri;
 131     iinr             = nlist->iinr;
 132     jindex           = nlist->jindex;
 133     jjnr             = nlist->jjnr;
 134     shiftidx         = nlist->shift;
 135     gid              = nlist->gid;
 136     shiftvec         = fr->shift_vec[0];
 137     fshift           = fr->fshift[0];
 138     facel            = _mm_set1_ps(fr->epsfac);
 139     charge           = mdatoms->chargeA;
 140     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     /* Avoid stupid compiler warnings */
 174     jnrA = jnrB = jnrC = jnrD = 0;
 175     j_coord_offsetA = 0;
 176     j_coord_offsetB = 0;
 177     j_coord_offsetC = 0;
 178     j_coord_offsetD = 0;
 179
 180     outeriter        = 0;
 181     inneriter        = 0;
 182
 183     for(iidx=0;iidx<4*DIM;iidx++)
 184     {
 185         scratch[iidx] = 0.0;
 186     }
 187
 188     /* Start outer loop over neighborlists */
 189     for(iidx=0; iidx<nri; iidx++)
 190     {
 191         /* Load shift vector for this list */
 192         i_shift_offset   = DIM*shiftidx[iidx];
 193
 194         /* Load limits for loop over neighbors */
 195         j_index_start    = jindex[iidx];
 196         j_index_end      = jindex[iidx+1];
 197
 198         /* Get outer coordinate index */
 199         inr              = iinr[iidx];
 200         i_coord_offset   = DIM*inr;
 201
 202         /* Load i particle coords and add shift vector */
 203         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 204                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 205
 206         fix0             = _mm_setzero_ps();
 207         fiy0             = _mm_setzero_ps();
 208         fiz0             = _mm_setzero_ps();
 209         fix1             = _mm_setzero_ps();
 210         fiy1             = _mm_setzero_ps();
 211         fiz1             = _mm_setzero_ps();
 212         fix2             = _mm_setzero_ps();
 213         fiy2             = _mm_setzero_ps();
 214         fiz2             = _mm_setzero_ps();
 215         fix3             = _mm_setzero_ps();
 216         fiy3             = _mm_setzero_ps();
 217         fiz3             = _mm_setzero_ps();
 218
 219         /* Reset potential sums */
 220         velecsum         = _mm_setzero_ps();
 221         vvdwsum          = _mm_setzero_ps();
 222
 223         /* Start inner kernel loop */
 224         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 225         {
 226
 227             /* Get j neighbor index, and coordinate index */
 228             jnrA             = jjnr[jidx];
 229             jnrB             = jjnr[jidx+1];
 230             jnrC             = jjnr[jidx+2];
 231             jnrD             = jjnr[jidx+3];
 232             j_coord_offsetA  = DIM*jnrA;
 233             j_coord_offsetB  = DIM*jnrB;
 234             j_coord_offsetC  = DIM*jnrC;
 235             j_coord_offsetD  = DIM*jnrD;
 236
 237             /* load j atom coordinates */
 238             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 239                                               x+j_coord_offsetC,x+j_coord_offsetD,
 240                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 241                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 242
 243             /* Calculate displacement vector */
 244             dx00             = _mm_sub_ps(ix0,jx0);
 245             dy00             = _mm_sub_ps(iy0,jy0);
 246             dz00             = _mm_sub_ps(iz0,jz0);
 247             dx11             = _mm_sub_ps(ix1,jx1);
 248             dy11             = _mm_sub_ps(iy1,jy1);
 249             dz11             = _mm_sub_ps(iz1,jz1);
 250             dx12             = _mm_sub_ps(ix1,jx2);
 251             dy12             = _mm_sub_ps(iy1,jy2);
 252             dz12             = _mm_sub_ps(iz1,jz2);
 253             dx13             = _mm_sub_ps(ix1,jx3);
 254             dy13             = _mm_sub_ps(iy1,jy3);
 255             dz13             = _mm_sub_ps(iz1,jz3);
 256             dx21             = _mm_sub_ps(ix2,jx1);
 257             dy21             = _mm_sub_ps(iy2,jy1);
 258             dz21             = _mm_sub_ps(iz2,jz1);
 259             dx22             = _mm_sub_ps(ix2,jx2);
 260             dy22             = _mm_sub_ps(iy2,jy2);
 261             dz22             = _mm_sub_ps(iz2,jz2);
 262             dx23             = _mm_sub_ps(ix2,jx3);
 263             dy23             = _mm_sub_ps(iy2,jy3);
 264             dz23             = _mm_sub_ps(iz2,jz3);
 265             dx31             = _mm_sub_ps(ix3,jx1);
 266             dy31             = _mm_sub_ps(iy3,jy1);
 267             dz31             = _mm_sub_ps(iz3,jz1);
 268             dx32             = _mm_sub_ps(ix3,jx2);
 269             dy32             = _mm_sub_ps(iy3,jy2);
 270             dz32             = _mm_sub_ps(iz3,jz2);
 271             dx33             = _mm_sub_ps(ix3,jx3);
 272             dy33             = _mm_sub_ps(iy3,jy3);
 273             dz33             = _mm_sub_ps(iz3,jz3);
 274
 275             /* Calculate squared distance and things based on it */
 276             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 277             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 278             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 279             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 280             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 281             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 282             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 283             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 284             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 285             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 286
 287             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 288             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 289             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 290             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 291             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 292             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 293             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 294             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 295             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 296             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 297
 298             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 299             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 300             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 301             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 302             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 303             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 304             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 305             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 306             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 307
 308             fjx0             = _mm_setzero_ps();
 309             fjy0             = _mm_setzero_ps();
 310             fjz0             = _mm_setzero_ps();
 311             fjx1             = _mm_setzero_ps();
 312             fjy1             = _mm_setzero_ps();
 313             fjz1             = _mm_setzero_ps();
 314             fjx2             = _mm_setzero_ps();
 315             fjy2             = _mm_setzero_ps();
 316             fjz2             = _mm_setzero_ps();
 317             fjx3             = _mm_setzero_ps();
 318             fjy3             = _mm_setzero_ps();
 319             fjz3             = _mm_setzero_ps();
 320
 321             /**************************
 322              * CALCULATE INTERACTIONS *
 323              **************************/
 324
 325             r00              = _mm_mul_ps(rsq00,rinv00);
 326
 327             /* Calculate table index by multiplying r with table scale and truncate to integer */
 328             rt               = _mm_mul_ps(r00,vftabscale);
 329             vfitab           = _mm_cvttps_epi32(rt);
 330             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 331             vfitab           = _mm_slli_epi32(vfitab,3);
 332
 333             /* CUBIC SPLINE TABLE DISPERSION */
 334             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 335             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 336             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 337             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 338             _MM_TRANSPOSE4_PS(Y,F,G,H);
 339             Heps             = _mm_mul_ps(vfeps,H);
 340             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 341             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 342             vvdw6            = _mm_mul_ps(c6_00,VV);
 343             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 344             fvdw6            = _mm_mul_ps(c6_00,FF);
 345
 346             /* CUBIC SPLINE TABLE REPULSION */
 347             vfitab           = _mm_add_epi32(vfitab,ifour);
 348             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 349             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 350             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 351             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 352             _MM_TRANSPOSE4_PS(Y,F,G,H);
 353             Heps             = _mm_mul_ps(vfeps,H);
 354             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 355             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 356             vvdw12           = _mm_mul_ps(c12_00,VV);
 357             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 358             fvdw12           = _mm_mul_ps(c12_00,FF);
 359             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 360             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 361
 362             /* Update potential sum for this i atom from the interaction with this j atom. */
 363             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 364
 365             fscal            = fvdw;
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = _mm_mul_ps(fscal,dx00);
 369             ty               = _mm_mul_ps(fscal,dy00);
 370             tz               = _mm_mul_ps(fscal,dz00);
 371
 372             /* Update vectorial force */
 373             fix0             = _mm_add_ps(fix0,tx);
 374             fiy0             = _mm_add_ps(fiy0,ty);
 375             fiz0             = _mm_add_ps(fiz0,tz);
 376
 377             fjx0             = _mm_add_ps(fjx0,tx);
 378             fjy0             = _mm_add_ps(fjy0,ty);
 379             fjz0             = _mm_add_ps(fjz0,tz);
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             /* REACTION-FIELD ELECTROSTATICS */
 386             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 387             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 388
 389             /* Update potential sum for this i atom from the interaction with this j atom. */
 390             velecsum         = _mm_add_ps(velecsum,velec);
 391
 392             fscal            = felec;
 393
 394             /* Calculate temporary vectorial force */
 395             tx               = _mm_mul_ps(fscal,dx11);
 396             ty               = _mm_mul_ps(fscal,dy11);
 397             tz               = _mm_mul_ps(fscal,dz11);
 398
 399             /* Update vectorial force */
 400             fix1             = _mm_add_ps(fix1,tx);
 401             fiy1             = _mm_add_ps(fiy1,ty);
 402             fiz1             = _mm_add_ps(fiz1,tz);
 403
 404             fjx1             = _mm_add_ps(fjx1,tx);
 405             fjy1             = _mm_add_ps(fjy1,ty);
 406             fjz1             = _mm_add_ps(fjz1,tz);
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             /* REACTION-FIELD ELECTROSTATICS */
 413             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 414             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 415
 416             /* Update potential sum for this i atom from the interaction with this j atom. */
 417             velecsum         = _mm_add_ps(velecsum,velec);
 418
 419             fscal            = felec;
 420
 421             /* Calculate temporary vectorial force */
 422             tx               = _mm_mul_ps(fscal,dx12);
 423             ty               = _mm_mul_ps(fscal,dy12);
 424             tz               = _mm_mul_ps(fscal,dz12);
 425
 426             /* Update vectorial force */
 427             fix1             = _mm_add_ps(fix1,tx);
 428             fiy1             = _mm_add_ps(fiy1,ty);
 429             fiz1             = _mm_add_ps(fiz1,tz);
 430
 431             fjx2             = _mm_add_ps(fjx2,tx);
 432             fjy2             = _mm_add_ps(fjy2,ty);
 433             fjz2             = _mm_add_ps(fjz2,tz);
 434
 435             /**************************
 436              * CALCULATE INTERACTIONS *
 437              **************************/
 438
 439             /* REACTION-FIELD ELECTROSTATICS */
 440             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
 441             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
 442
 443             /* Update potential sum for this i atom from the interaction with this j atom. */
 444             velecsum         = _mm_add_ps(velecsum,velec);
 445
 446             fscal            = felec;
 447
 448             /* Calculate temporary vectorial force */
 449             tx               = _mm_mul_ps(fscal,dx13);
 450             ty               = _mm_mul_ps(fscal,dy13);
 451             tz               = _mm_mul_ps(fscal,dz13);
 452
 453             /* Update vectorial force */
 454             fix1             = _mm_add_ps(fix1,tx);
 455             fiy1             = _mm_add_ps(fiy1,ty);
 456             fiz1             = _mm_add_ps(fiz1,tz);
 457
 458             fjx3             = _mm_add_ps(fjx3,tx);
 459             fjy3             = _mm_add_ps(fjy3,ty);
 460             fjz3             = _mm_add_ps(fjz3,tz);
 461
 462             /**************************
 463              * CALCULATE INTERACTIONS *
 464              **************************/
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 468             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 469
 470             /* Update potential sum for this i atom from the interaction with this j atom. */
 471             velecsum         = _mm_add_ps(velecsum,velec);
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = _mm_mul_ps(fscal,dx21);
 477             ty               = _mm_mul_ps(fscal,dy21);
 478             tz               = _mm_mul_ps(fscal,dz21);
 479
 480             /* Update vectorial force */
 481             fix2             = _mm_add_ps(fix2,tx);
 482             fiy2             = _mm_add_ps(fiy2,ty);
 483             fiz2             = _mm_add_ps(fiz2,tz);
 484
 485             fjx1             = _mm_add_ps(fjx1,tx);
 486             fjy1             = _mm_add_ps(fjy1,ty);
 487             fjz1             = _mm_add_ps(fjz1,tz);
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             /* REACTION-FIELD ELECTROSTATICS */
 494             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 495             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 496
 497             /* Update potential sum for this i atom from the interaction with this j atom. */
 498             velecsum         = _mm_add_ps(velecsum,velec);
 499
 500             fscal            = felec;
 501
 502             /* Calculate temporary vectorial force */
 503             tx               = _mm_mul_ps(fscal,dx22);
 504             ty               = _mm_mul_ps(fscal,dy22);
 505             tz               = _mm_mul_ps(fscal,dz22);
 506
 507             /* Update vectorial force */
 508             fix2             = _mm_add_ps(fix2,tx);
 509             fiy2             = _mm_add_ps(fiy2,ty);
 510             fiz2             = _mm_add_ps(fiz2,tz);
 511
 512             fjx2             = _mm_add_ps(fjx2,tx);
 513             fjy2             = _mm_add_ps(fjy2,ty);
 514             fjz2             = _mm_add_ps(fjz2,tz);
 515
 516             /**************************
 517              * CALCULATE INTERACTIONS *
 518              **************************/
 519
 520             /* REACTION-FIELD ELECTROSTATICS */
 521             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
 522             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
 523
 524             /* Update potential sum for this i atom from the interaction with this j atom. */
 525             velecsum         = _mm_add_ps(velecsum,velec);
 526
 527             fscal            = felec;
 528
 529             /* Calculate temporary vectorial force */
 530             tx               = _mm_mul_ps(fscal,dx23);
 531             ty               = _mm_mul_ps(fscal,dy23);
 532             tz               = _mm_mul_ps(fscal,dz23);
 533
 534             /* Update vectorial force */
 535             fix2             = _mm_add_ps(fix2,tx);
 536             fiy2             = _mm_add_ps(fiy2,ty);
 537             fiz2             = _mm_add_ps(fiz2,tz);
 538
 539             fjx3             = _mm_add_ps(fjx3,tx);
 540             fjy3             = _mm_add_ps(fjy3,ty);
 541             fjz3             = _mm_add_ps(fjz3,tz);
 542
 543             /**************************
 544              * CALCULATE INTERACTIONS *
 545              **************************/
 546
 547             /* REACTION-FIELD ELECTROSTATICS */
 548             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
 549             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
 550
 551             /* Update potential sum for this i atom from the interaction with this j atom. */
 552             velecsum         = _mm_add_ps(velecsum,velec);
 553
 554             fscal            = felec;
 555
 556             /* Calculate temporary vectorial force */
 557             tx               = _mm_mul_ps(fscal,dx31);
 558             ty               = _mm_mul_ps(fscal,dy31);
 559             tz               = _mm_mul_ps(fscal,dz31);
 560
 561             /* Update vectorial force */
 562             fix3             = _mm_add_ps(fix3,tx);
 563             fiy3             = _mm_add_ps(fiy3,ty);
 564             fiz3             = _mm_add_ps(fiz3,tz);
 565
 566             fjx1             = _mm_add_ps(fjx1,tx);
 567             fjy1             = _mm_add_ps(fjy1,ty);
 568             fjz1             = _mm_add_ps(fjz1,tz);
 569
 570             /**************************
 571              * CALCULATE INTERACTIONS *
 572              **************************/
 573
 574             /* REACTION-FIELD ELECTROSTATICS */
 575             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
 576             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
 577
 578             /* Update potential sum for this i atom from the interaction with this j atom. */
 579             velecsum         = _mm_add_ps(velecsum,velec);
 580
 581             fscal            = felec;
 582
 583             /* Calculate temporary vectorial force */
 584             tx               = _mm_mul_ps(fscal,dx32);
 585             ty               = _mm_mul_ps(fscal,dy32);
 586             tz               = _mm_mul_ps(fscal,dz32);
 587
 588             /* Update vectorial force */
 589             fix3             = _mm_add_ps(fix3,tx);
 590             fiy3             = _mm_add_ps(fiy3,ty);
 591             fiz3             = _mm_add_ps(fiz3,tz);
 592
 593             fjx2             = _mm_add_ps(fjx2,tx);
 594             fjy2             = _mm_add_ps(fjy2,ty);
 595             fjz2             = _mm_add_ps(fjz2,tz);
 596
 597             /**************************
 598              * CALCULATE INTERACTIONS *
 599              **************************/
 600
 601             /* REACTION-FIELD ELECTROSTATICS */
 602             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
 603             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
 604
 605             /* Update potential sum for this i atom from the interaction with this j atom. */
 606             velecsum         = _mm_add_ps(velecsum,velec);
 607
 608             fscal            = felec;
 609
 610             /* Calculate temporary vectorial force */
 611             tx               = _mm_mul_ps(fscal,dx33);
 612             ty               = _mm_mul_ps(fscal,dy33);
 613             tz               = _mm_mul_ps(fscal,dz33);
 614
 615             /* Update vectorial force */
 616             fix3             = _mm_add_ps(fix3,tx);
 617             fiy3             = _mm_add_ps(fiy3,ty);
 618             fiz3             = _mm_add_ps(fiz3,tz);
 619
 620             fjx3             = _mm_add_ps(fjx3,tx);
 621             fjy3             = _mm_add_ps(fjy3,ty);
 622             fjz3             = _mm_add_ps(fjz3,tz);
 623
 624             fjptrA             = f+j_coord_offsetA;
 625             fjptrB             = f+j_coord_offsetB;
 626             fjptrC             = f+j_coord_offsetC;
 627             fjptrD             = f+j_coord_offsetD;
 628
 629             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 630                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 631                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 632
 633             /* Inner loop uses 347 flops */
 634         }
 635
 636         if(jidx<j_index_end)
 637         {
 638
 639             /* Get j neighbor index, and coordinate index */
 640             jnrlistA         = jjnr[jidx];
 641             jnrlistB         = jjnr[jidx+1];
 642             jnrlistC         = jjnr[jidx+2];
 643             jnrlistD         = jjnr[jidx+3];
 644             /* Sign of each element will be negative for non-real atoms.
 645              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 646              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 647              */
 648             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 649             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 650             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 651             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 652             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 653             j_coord_offsetA  = DIM*jnrA;
 654             j_coord_offsetB  = DIM*jnrB;
 655             j_coord_offsetC  = DIM*jnrC;
 656             j_coord_offsetD  = DIM*jnrD;
 657
 658             /* load j atom coordinates */
 659             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 660                                               x+j_coord_offsetC,x+j_coord_offsetD,
 661                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 662                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 663
 664             /* Calculate displacement vector */
 665             dx00             = _mm_sub_ps(ix0,jx0);
 666             dy00             = _mm_sub_ps(iy0,jy0);
 667             dz00             = _mm_sub_ps(iz0,jz0);
 668             dx11             = _mm_sub_ps(ix1,jx1);
 669             dy11             = _mm_sub_ps(iy1,jy1);
 670             dz11             = _mm_sub_ps(iz1,jz1);
 671             dx12             = _mm_sub_ps(ix1,jx2);
 672             dy12             = _mm_sub_ps(iy1,jy2);
 673             dz12             = _mm_sub_ps(iz1,jz2);
 674             dx13             = _mm_sub_ps(ix1,jx3);
 675             dy13             = _mm_sub_ps(iy1,jy3);
 676             dz13             = _mm_sub_ps(iz1,jz3);
 677             dx21             = _mm_sub_ps(ix2,jx1);
 678             dy21             = _mm_sub_ps(iy2,jy1);
 679             dz21             = _mm_sub_ps(iz2,jz1);
 680             dx22             = _mm_sub_ps(ix2,jx2);
 681             dy22             = _mm_sub_ps(iy2,jy2);
 682             dz22             = _mm_sub_ps(iz2,jz2);
 683             dx23             = _mm_sub_ps(ix2,jx3);
 684             dy23             = _mm_sub_ps(iy2,jy3);
 685             dz23             = _mm_sub_ps(iz2,jz3);
 686             dx31             = _mm_sub_ps(ix3,jx1);
 687             dy31             = _mm_sub_ps(iy3,jy1);
 688             dz31             = _mm_sub_ps(iz3,jz1);
 689             dx32             = _mm_sub_ps(ix3,jx2);
 690             dy32             = _mm_sub_ps(iy3,jy2);
 691             dz32             = _mm_sub_ps(iz3,jz2);
 692             dx33             = _mm_sub_ps(ix3,jx3);
 693             dy33             = _mm_sub_ps(iy3,jy3);
 694             dz33             = _mm_sub_ps(iz3,jz3);
 695
 696             /* Calculate squared distance and things based on it */
 697             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 698             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 699             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 700             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 701             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 702             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 703             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 704             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 705             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 706             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 707
 708             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 709             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 710             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 711             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 712             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 713             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 714             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 715             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 716             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 717             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 718
 719             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 720             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 721             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 722             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 723             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 724             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 725             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 726             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 727             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 728
 729             fjx0             = _mm_setzero_ps();
 730             fjy0             = _mm_setzero_ps();
 731             fjz0             = _mm_setzero_ps();
 732             fjx1             = _mm_setzero_ps();
 733             fjy1             = _mm_setzero_ps();
 734             fjz1             = _mm_setzero_ps();
 735             fjx2             = _mm_setzero_ps();
 736             fjy2             = _mm_setzero_ps();
 737             fjz2             = _mm_setzero_ps();
 738             fjx3             = _mm_setzero_ps();
 739             fjy3             = _mm_setzero_ps();
 740             fjz3             = _mm_setzero_ps();
 741
 742             /**************************
 743              * CALCULATE INTERACTIONS *
 744              **************************/
 745
 746             r00              = _mm_mul_ps(rsq00,rinv00);
 747             r00              = _mm_andnot_ps(dummy_mask,r00);
 748
 749             /* Calculate table index by multiplying r with table scale and truncate to integer */
 750             rt               = _mm_mul_ps(r00,vftabscale);
 751             vfitab           = _mm_cvttps_epi32(rt);
 752             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 753             vfitab           = _mm_slli_epi32(vfitab,3);
 754
 755             /* CUBIC SPLINE TABLE DISPERSION */
 756             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 757             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 758             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 759             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 760             _MM_TRANSPOSE4_PS(Y,F,G,H);
 761             Heps             = _mm_mul_ps(vfeps,H);
 762             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 763             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 764             vvdw6            = _mm_mul_ps(c6_00,VV);
 765             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 766             fvdw6            = _mm_mul_ps(c6_00,FF);
 767
 768             /* CUBIC SPLINE TABLE REPULSION */
 769             vfitab           = _mm_add_epi32(vfitab,ifour);
 770             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 771             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 772             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 773             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 774             _MM_TRANSPOSE4_PS(Y,F,G,H);
 775             Heps             = _mm_mul_ps(vfeps,H);
 776             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 777             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 778             vvdw12           = _mm_mul_ps(c12_00,VV);
 779             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 780             fvdw12           = _mm_mul_ps(c12_00,FF);
 781             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 782             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 783
 784             /* Update potential sum for this i atom from the interaction with this j atom. */
 785             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 786             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 787
 788             fscal            = fvdw;
 789
 790             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 791
 792             /* Calculate temporary vectorial force */
 793             tx               = _mm_mul_ps(fscal,dx00);
 794             ty               = _mm_mul_ps(fscal,dy00);
 795             tz               = _mm_mul_ps(fscal,dz00);
 796
 797             /* Update vectorial force */
 798             fix0             = _mm_add_ps(fix0,tx);
 799             fiy0             = _mm_add_ps(fiy0,ty);
 800             fiz0             = _mm_add_ps(fiz0,tz);
 801
 802             fjx0             = _mm_add_ps(fjx0,tx);
 803             fjy0             = _mm_add_ps(fjy0,ty);
 804             fjz0             = _mm_add_ps(fjz0,tz);
 805
 806             /**************************
 807              * CALCULATE INTERACTIONS *
 808              **************************/
 809
 810             /* REACTION-FIELD ELECTROSTATICS */
 811             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 812             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 813
 814             /* Update potential sum for this i atom from the interaction with this j atom. */
 815             velec            = _mm_andnot_ps(dummy_mask,velec);
 816             velecsum         = _mm_add_ps(velecsum,velec);
 817
 818             fscal            = felec;
 819
 820             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 821
 822             /* Calculate temporary vectorial force */
 823             tx               = _mm_mul_ps(fscal,dx11);
 824             ty               = _mm_mul_ps(fscal,dy11);
 825             tz               = _mm_mul_ps(fscal,dz11);
 826
 827             /* Update vectorial force */
 828             fix1             = _mm_add_ps(fix1,tx);
 829             fiy1             = _mm_add_ps(fiy1,ty);
 830             fiz1             = _mm_add_ps(fiz1,tz);
 831
 832             fjx1             = _mm_add_ps(fjx1,tx);
 833             fjy1             = _mm_add_ps(fjy1,ty);
 834             fjz1             = _mm_add_ps(fjz1,tz);
 835
 836             /**************************
 837              * CALCULATE INTERACTIONS *
 838              **************************/
 839
 840             /* REACTION-FIELD ELECTROSTATICS */
 841             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 842             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 843
 844             /* Update potential sum for this i atom from the interaction with this j atom. */
 845             velec            = _mm_andnot_ps(dummy_mask,velec);
 846             velecsum         = _mm_add_ps(velecsum,velec);
 847
 848             fscal            = felec;
 849
 850             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 851
 852             /* Calculate temporary vectorial force */
 853             tx               = _mm_mul_ps(fscal,dx12);
 854             ty               = _mm_mul_ps(fscal,dy12);
 855             tz               = _mm_mul_ps(fscal,dz12);
 856
 857             /* Update vectorial force */
 858             fix1             = _mm_add_ps(fix1,tx);
 859             fiy1             = _mm_add_ps(fiy1,ty);
 860             fiz1             = _mm_add_ps(fiz1,tz);
 861
 862             fjx2             = _mm_add_ps(fjx2,tx);
 863             fjy2             = _mm_add_ps(fjy2,ty);
 864             fjz2             = _mm_add_ps(fjz2,tz);
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             /* REACTION-FIELD ELECTROSTATICS */
 871             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
 872             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
 873
 874             /* Update potential sum for this i atom from the interaction with this j atom. */
 875             velec            = _mm_andnot_ps(dummy_mask,velec);
 876             velecsum         = _mm_add_ps(velecsum,velec);
 877
 878             fscal            = felec;
 879
 880             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 881
 882             /* Calculate temporary vectorial force */
 883             tx               = _mm_mul_ps(fscal,dx13);
 884             ty               = _mm_mul_ps(fscal,dy13);
 885             tz               = _mm_mul_ps(fscal,dz13);
 886
 887             /* Update vectorial force */
 888             fix1             = _mm_add_ps(fix1,tx);
 889             fiy1             = _mm_add_ps(fiy1,ty);
 890             fiz1             = _mm_add_ps(fiz1,tz);
 891
 892             fjx3             = _mm_add_ps(fjx3,tx);
 893             fjy3             = _mm_add_ps(fjy3,ty);
 894             fjz3             = _mm_add_ps(fjz3,tz);
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             /* REACTION-FIELD ELECTROSTATICS */
 901             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 902             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 903
 904             /* Update potential sum for this i atom from the interaction with this j atom. */
 905             velec            = _mm_andnot_ps(dummy_mask,velec);
 906             velecsum         = _mm_add_ps(velecsum,velec);
 907
 908             fscal            = felec;
 909
 910             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 911
 912             /* Calculate temporary vectorial force */
 913             tx               = _mm_mul_ps(fscal,dx21);
 914             ty               = _mm_mul_ps(fscal,dy21);
 915             tz               = _mm_mul_ps(fscal,dz21);
 916
 917             /* Update vectorial force */
 918             fix2             = _mm_add_ps(fix2,tx);
 919             fiy2             = _mm_add_ps(fiy2,ty);
 920             fiz2             = _mm_add_ps(fiz2,tz);
 921
 922             fjx1             = _mm_add_ps(fjx1,tx);
 923             fjy1             = _mm_add_ps(fjy1,ty);
 924             fjz1             = _mm_add_ps(fjz1,tz);
 925
 926             /**************************
 927              * CALCULATE INTERACTIONS *
 928              **************************/
 929
 930             /* REACTION-FIELD ELECTROSTATICS */
 931             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 932             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 933
 934             /* Update potential sum for this i atom from the interaction with this j atom. */
 935             velec            = _mm_andnot_ps(dummy_mask,velec);
 936             velecsum         = _mm_add_ps(velecsum,velec);
 937
 938             fscal            = felec;
 939
 940             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 941
 942             /* Calculate temporary vectorial force */
 943             tx               = _mm_mul_ps(fscal,dx22);
 944             ty               = _mm_mul_ps(fscal,dy22);
 945             tz               = _mm_mul_ps(fscal,dz22);
 946
 947             /* Update vectorial force */
 948             fix2             = _mm_add_ps(fix2,tx);
 949             fiy2             = _mm_add_ps(fiy2,ty);
 950             fiz2             = _mm_add_ps(fiz2,tz);
 951
 952             fjx2             = _mm_add_ps(fjx2,tx);
 953             fjy2             = _mm_add_ps(fjy2,ty);
 954             fjz2             = _mm_add_ps(fjz2,tz);
 955
 956             /**************************
 957              * CALCULATE INTERACTIONS *
 958              **************************/
 959
 960             /* REACTION-FIELD ELECTROSTATICS */
 961             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
 962             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
 963
 964             /* Update potential sum for this i atom from the interaction with this j atom. */
 965             velec            = _mm_andnot_ps(dummy_mask,velec);
 966             velecsum         = _mm_add_ps(velecsum,velec);
 967
 968             fscal            = felec;
 969
 970             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 971
 972             /* Calculate temporary vectorial force */
 973             tx               = _mm_mul_ps(fscal,dx23);
 974             ty               = _mm_mul_ps(fscal,dy23);
 975             tz               = _mm_mul_ps(fscal,dz23);
 976
 977             /* Update vectorial force */
 978             fix2             = _mm_add_ps(fix2,tx);
 979             fiy2             = _mm_add_ps(fiy2,ty);
 980             fiz2             = _mm_add_ps(fiz2,tz);
 981
 982             fjx3             = _mm_add_ps(fjx3,tx);
 983             fjy3             = _mm_add_ps(fjy3,ty);
 984             fjz3             = _mm_add_ps(fjz3,tz);
 985
 986             /**************************
 987              * CALCULATE INTERACTIONS *
 988              **************************/
 989
 990             /* REACTION-FIELD ELECTROSTATICS */
 991             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
 992             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
 993
 994             /* Update potential sum for this i atom from the interaction with this j atom. */
 995             velec            = _mm_andnot_ps(dummy_mask,velec);
 996             velecsum         = _mm_add_ps(velecsum,velec);
 997
 998             fscal            = felec;
 999
1000             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1001
1002             /* Calculate temporary vectorial force */
1003             tx               = _mm_mul_ps(fscal,dx31);
1004             ty               = _mm_mul_ps(fscal,dy31);
1005             tz               = _mm_mul_ps(fscal,dz31);
1006
1007             /* Update vectorial force */
1008             fix3             = _mm_add_ps(fix3,tx);
1009             fiy3             = _mm_add_ps(fiy3,ty);
1010             fiz3             = _mm_add_ps(fiz3,tz);
1011
1012             fjx1             = _mm_add_ps(fjx1,tx);
1013             fjy1             = _mm_add_ps(fjy1,ty);
1014             fjz1             = _mm_add_ps(fjz1,tz);
1015
1016             /**************************
1017              * CALCULATE INTERACTIONS *
1018              **************************/
1019
1020             /* REACTION-FIELD ELECTROSTATICS */
1021             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1022             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1023
1024             /* Update potential sum for this i atom from the interaction with this j atom. */
1025             velec            = _mm_andnot_ps(dummy_mask,velec);
1026             velecsum         = _mm_add_ps(velecsum,velec);
1027
1028             fscal            = felec;
1029
1030             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1031
1032             /* Calculate temporary vectorial force */
1033             tx               = _mm_mul_ps(fscal,dx32);
1034             ty               = _mm_mul_ps(fscal,dy32);
1035             tz               = _mm_mul_ps(fscal,dz32);
1036
1037             /* Update vectorial force */
1038             fix3             = _mm_add_ps(fix3,tx);
1039             fiy3             = _mm_add_ps(fiy3,ty);
1040             fiz3             = _mm_add_ps(fiz3,tz);
1041
1042             fjx2             = _mm_add_ps(fjx2,tx);
1043             fjy2             = _mm_add_ps(fjy2,ty);
1044             fjz2             = _mm_add_ps(fjz2,tz);
1045
1046             /**************************
1047              * CALCULATE INTERACTIONS *
1048              **************************/
1049
1050             /* REACTION-FIELD ELECTROSTATICS */
1051             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1052             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1053
1054             /* Update potential sum for this i atom from the interaction with this j atom. */
1055             velec            = _mm_andnot_ps(dummy_mask,velec);
1056             velecsum         = _mm_add_ps(velecsum,velec);
1057
1058             fscal            = felec;
1059
1060             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1061
1062             /* Calculate temporary vectorial force */
1063             tx               = _mm_mul_ps(fscal,dx33);
1064             ty               = _mm_mul_ps(fscal,dy33);
1065             tz               = _mm_mul_ps(fscal,dz33);
1066
1067             /* Update vectorial force */
1068             fix3             = _mm_add_ps(fix3,tx);
1069             fiy3             = _mm_add_ps(fiy3,ty);
1070             fiz3             = _mm_add_ps(fiz3,tz);
1071
1072             fjx3             = _mm_add_ps(fjx3,tx);
1073             fjy3             = _mm_add_ps(fjy3,ty);
1074             fjz3             = _mm_add_ps(fjz3,tz);
1075
1076             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1077             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1078             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1079             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1080
1081             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1082                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1083                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1084
1085             /* Inner loop uses 348 flops */
1086         }
1087
1088         /* End of innermost loop */
1089
1090         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1091                                               f+i_coord_offset,fshift+i_shift_offset);
1092
1093         ggid                        = gid[iidx];
1094         /* Update potential energies */
1095         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1096         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1097
1098         /* Increment number of inner iterations */
1099         inneriter                  += j_index_end - j_index_start;
1100
1101         /* Outer loop uses 26 flops */
1102     }
1103
1104     /* Increment number of outer iterations */
1105     outeriter        += nri;
1106
1107     /* Update outer/inner flops */
1108
1109     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*348);
1110 }
1111 /*
1112  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_sse4_1_single
1113  * Electrostatics interaction: ReactionField
1114  * VdW interaction:            CubicSplineTable
1115  * Geometry:                   Water4-Water4
1116  * Calculate force/pot:        Force
1117  */
1118 void
1119 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_sse4_1_single
1120                     (t_nblist                    * gmx_restrict       nlist,
1121                      rvec                        * gmx_restrict          xx,
1122                      rvec                        * gmx_restrict          ff,
1123                      t_forcerec                  * gmx_restrict          fr,
1124                      t_mdatoms                   * gmx_restrict     mdatoms,
1125                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1126                      t_nrnb                      * gmx_restrict        nrnb)
1127 {
1128     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1129      * just 0 for non-waters.
1130      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1131      * jnr indices corresponding to data put in the four positions in the SIMD register.
1132      */
1133     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1134     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1135     int              jnrA,jnrB,jnrC,jnrD;
1136     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1137     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1138     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1139     real             rcutoff_scalar;
1140     real             *shiftvec,*fshift,*x,*f;
1141     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1142     real             scratch[4*DIM];
1143     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1144     int              vdwioffset0;
1145     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1146     int              vdwioffset1;
1147     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1148     int              vdwioffset2;
1149     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1150     int              vdwioffset3;
1151     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1152     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1153     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1154     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1155     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1156     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1157     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1158     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1159     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1160     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1161     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1162     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1163     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1164     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1165     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1166     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1167     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1168     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1169     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1170     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1171     real             *charge;
1172     int              nvdwtype;
1173     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1174     int              *vdwtype;
1175     real             *vdwparam;
1176     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1177     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1178     __m128i          vfitab;
1179     __m128i          ifour       = _mm_set1_epi32(4);
1180     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1181     real             *vftab;
1182     __m128           dummy_mask,cutoff_mask;
1183     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1184     __m128           one     = _mm_set1_ps(1.0);
1185     __m128           two     = _mm_set1_ps(2.0);
1186     x                = xx[0];
1187     f                = ff[0];
1188
1189     nri              = nlist->nri;
1190     iinr             = nlist->iinr;
1191     jindex           = nlist->jindex;
1192     jjnr             = nlist->jjnr;
1193     shiftidx         = nlist->shift;
1194     gid              = nlist->gid;
1195     shiftvec         = fr->shift_vec[0];
1196     fshift           = fr->fshift[0];
1197     facel            = _mm_set1_ps(fr->epsfac);
1198     charge           = mdatoms->chargeA;
1199     krf              = _mm_set1_ps(fr->ic->k_rf);
1200     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1201     crf              = _mm_set1_ps(fr->ic->c_rf);
1202     nvdwtype         = fr->ntype;
1203     vdwparam         = fr->nbfp;
1204     vdwtype          = mdatoms->typeA;
1205
1206     vftab            = kernel_data->table_vdw->data;
1207     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1208
1209     /* Setup water-specific parameters */
1210     inr              = nlist->iinr[0];
1211     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1212     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1213     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1214     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1215
1216     jq1              = _mm_set1_ps(charge[inr+1]);
1217     jq2              = _mm_set1_ps(charge[inr+2]);
1218     jq3              = _mm_set1_ps(charge[inr+3]);
1219     vdwjidx0A        = 2*vdwtype[inr+0];
1220     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1221     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1222     qq11             = _mm_mul_ps(iq1,jq1);
1223     qq12             = _mm_mul_ps(iq1,jq2);
1224     qq13             = _mm_mul_ps(iq1,jq3);
1225     qq21             = _mm_mul_ps(iq2,jq1);
1226     qq22             = _mm_mul_ps(iq2,jq2);
1227     qq23             = _mm_mul_ps(iq2,jq3);
1228     qq31             = _mm_mul_ps(iq3,jq1);
1229     qq32             = _mm_mul_ps(iq3,jq2);
1230     qq33             = _mm_mul_ps(iq3,jq3);
1231
1232     /* Avoid stupid compiler warnings */
1233     jnrA = jnrB = jnrC = jnrD = 0;
1234     j_coord_offsetA = 0;
1235     j_coord_offsetB = 0;
1236     j_coord_offsetC = 0;
1237     j_coord_offsetD = 0;
1238
1239     outeriter        = 0;
1240     inneriter        = 0;
1241
1242     for(iidx=0;iidx<4*DIM;iidx++)
1243     {
1244         scratch[iidx] = 0.0;
1245     }
1246
1247     /* Start outer loop over neighborlists */
1248     for(iidx=0; iidx<nri; iidx++)
1249     {
1250         /* Load shift vector for this list */
1251         i_shift_offset   = DIM*shiftidx[iidx];
1252
1253         /* Load limits for loop over neighbors */
1254         j_index_start    = jindex[iidx];
1255         j_index_end      = jindex[iidx+1];
1256
1257         /* Get outer coordinate index */
1258         inr              = iinr[iidx];
1259         i_coord_offset   = DIM*inr;
1260
1261         /* Load i particle coords and add shift vector */
1262         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1263                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1264
1265         fix0             = _mm_setzero_ps();
1266         fiy0             = _mm_setzero_ps();
1267         fiz0             = _mm_setzero_ps();
1268         fix1             = _mm_setzero_ps();
1269         fiy1             = _mm_setzero_ps();
1270         fiz1             = _mm_setzero_ps();
1271         fix2             = _mm_setzero_ps();
1272         fiy2             = _mm_setzero_ps();
1273         fiz2             = _mm_setzero_ps();
1274         fix3             = _mm_setzero_ps();
1275         fiy3             = _mm_setzero_ps();
1276         fiz3             = _mm_setzero_ps();
1277
1278         /* Start inner kernel loop */
1279         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1280         {
1281
1282             /* Get j neighbor index, and coordinate index */
1283             jnrA             = jjnr[jidx];
1284             jnrB             = jjnr[jidx+1];
1285             jnrC             = jjnr[jidx+2];
1286             jnrD             = jjnr[jidx+3];
1287             j_coord_offsetA  = DIM*jnrA;
1288             j_coord_offsetB  = DIM*jnrB;
1289             j_coord_offsetC  = DIM*jnrC;
1290             j_coord_offsetD  = DIM*jnrD;
1291
1292             /* load j atom coordinates */
1293             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1294                                               x+j_coord_offsetC,x+j_coord_offsetD,
1295                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1296                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1297
1298             /* Calculate displacement vector */
1299             dx00             = _mm_sub_ps(ix0,jx0);
1300             dy00             = _mm_sub_ps(iy0,jy0);
1301             dz00             = _mm_sub_ps(iz0,jz0);
1302             dx11             = _mm_sub_ps(ix1,jx1);
1303             dy11             = _mm_sub_ps(iy1,jy1);
1304             dz11             = _mm_sub_ps(iz1,jz1);
1305             dx12             = _mm_sub_ps(ix1,jx2);
1306             dy12             = _mm_sub_ps(iy1,jy2);
1307             dz12             = _mm_sub_ps(iz1,jz2);
1308             dx13             = _mm_sub_ps(ix1,jx3);
1309             dy13             = _mm_sub_ps(iy1,jy3);
1310             dz13             = _mm_sub_ps(iz1,jz3);
1311             dx21             = _mm_sub_ps(ix2,jx1);
1312             dy21             = _mm_sub_ps(iy2,jy1);
1313             dz21             = _mm_sub_ps(iz2,jz1);
1314             dx22             = _mm_sub_ps(ix2,jx2);
1315             dy22             = _mm_sub_ps(iy2,jy2);
1316             dz22             = _mm_sub_ps(iz2,jz2);
1317             dx23             = _mm_sub_ps(ix2,jx3);
1318             dy23             = _mm_sub_ps(iy2,jy3);
1319             dz23             = _mm_sub_ps(iz2,jz3);
1320             dx31             = _mm_sub_ps(ix3,jx1);
1321             dy31             = _mm_sub_ps(iy3,jy1);
1322             dz31             = _mm_sub_ps(iz3,jz1);
1323             dx32             = _mm_sub_ps(ix3,jx2);
1324             dy32             = _mm_sub_ps(iy3,jy2);
1325             dz32             = _mm_sub_ps(iz3,jz2);
1326             dx33             = _mm_sub_ps(ix3,jx3);
1327             dy33             = _mm_sub_ps(iy3,jy3);
1328             dz33             = _mm_sub_ps(iz3,jz3);
1329
1330             /* Calculate squared distance and things based on it */
1331             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1332             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1333             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1334             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1335             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1336             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1337             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1338             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1339             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1340             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1341
1342             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1343             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1344             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1345             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1346             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1347             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1348             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1349             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1350             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1351             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1352
1353             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1354             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1355             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1356             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1357             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1358             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1359             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1360             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1361             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1362
1363             fjx0             = _mm_setzero_ps();
1364             fjy0             = _mm_setzero_ps();
1365             fjz0             = _mm_setzero_ps();
1366             fjx1             = _mm_setzero_ps();
1367             fjy1             = _mm_setzero_ps();
1368             fjz1             = _mm_setzero_ps();
1369             fjx2             = _mm_setzero_ps();
1370             fjy2             = _mm_setzero_ps();
1371             fjz2             = _mm_setzero_ps();
1372             fjx3             = _mm_setzero_ps();
1373             fjy3             = _mm_setzero_ps();
1374             fjz3             = _mm_setzero_ps();
1375
1376             /**************************
1377              * CALCULATE INTERACTIONS *
1378              **************************/
1379
1380             r00              = _mm_mul_ps(rsq00,rinv00);
1381
1382             /* Calculate table index by multiplying r with table scale and truncate to integer */
1383             rt               = _mm_mul_ps(r00,vftabscale);
1384             vfitab           = _mm_cvttps_epi32(rt);
1385             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1386             vfitab           = _mm_slli_epi32(vfitab,3);
1387
1388             /* CUBIC SPLINE TABLE DISPERSION */
1389             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1390             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1391             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1392             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1393             _MM_TRANSPOSE4_PS(Y,F,G,H);
1394             Heps             = _mm_mul_ps(vfeps,H);
1395             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1396             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1397             fvdw6            = _mm_mul_ps(c6_00,FF);
1398
1399             /* CUBIC SPLINE TABLE REPULSION */
1400             vfitab           = _mm_add_epi32(vfitab,ifour);
1401             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1402             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1403             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1404             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1405             _MM_TRANSPOSE4_PS(Y,F,G,H);
1406             Heps             = _mm_mul_ps(vfeps,H);
1407             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1408             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1409             fvdw12           = _mm_mul_ps(c12_00,FF);
1410             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1411
1412             fscal            = fvdw;
1413
1414             /* Calculate temporary vectorial force */
1415             tx               = _mm_mul_ps(fscal,dx00);
1416             ty               = _mm_mul_ps(fscal,dy00);
1417             tz               = _mm_mul_ps(fscal,dz00);
1418
1419             /* Update vectorial force */
1420             fix0             = _mm_add_ps(fix0,tx);
1421             fiy0             = _mm_add_ps(fiy0,ty);
1422             fiz0             = _mm_add_ps(fiz0,tz);
1423
1424             fjx0             = _mm_add_ps(fjx0,tx);
1425             fjy0             = _mm_add_ps(fjy0,ty);
1426             fjz0             = _mm_add_ps(fjz0,tz);
1427
1428             /**************************
1429              * CALCULATE INTERACTIONS *
1430              **************************/
1431
1432             /* REACTION-FIELD ELECTROSTATICS */
1433             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1434
1435             fscal            = felec;
1436
1437             /* Calculate temporary vectorial force */
1438             tx               = _mm_mul_ps(fscal,dx11);
1439             ty               = _mm_mul_ps(fscal,dy11);
1440             tz               = _mm_mul_ps(fscal,dz11);
1441
1442             /* Update vectorial force */
1443             fix1             = _mm_add_ps(fix1,tx);
1444             fiy1             = _mm_add_ps(fiy1,ty);
1445             fiz1             = _mm_add_ps(fiz1,tz);
1446
1447             fjx1             = _mm_add_ps(fjx1,tx);
1448             fjy1             = _mm_add_ps(fjy1,ty);
1449             fjz1             = _mm_add_ps(fjz1,tz);
1450
1451             /**************************
1452              * CALCULATE INTERACTIONS *
1453              **************************/
1454
1455             /* REACTION-FIELD ELECTROSTATICS */
1456             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1457
1458             fscal            = felec;
1459
1460             /* Calculate temporary vectorial force */
1461             tx               = _mm_mul_ps(fscal,dx12);
1462             ty               = _mm_mul_ps(fscal,dy12);
1463             tz               = _mm_mul_ps(fscal,dz12);
1464
1465             /* Update vectorial force */
1466             fix1             = _mm_add_ps(fix1,tx);
1467             fiy1             = _mm_add_ps(fiy1,ty);
1468             fiz1             = _mm_add_ps(fiz1,tz);
1469
1470             fjx2             = _mm_add_ps(fjx2,tx);
1471             fjy2             = _mm_add_ps(fjy2,ty);
1472             fjz2             = _mm_add_ps(fjz2,tz);
1473
1474             /**************************
1475              * CALCULATE INTERACTIONS *
1476              **************************/
1477
1478             /* REACTION-FIELD ELECTROSTATICS */
1479             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1480
1481             fscal            = felec;
1482
1483             /* Calculate temporary vectorial force */
1484             tx               = _mm_mul_ps(fscal,dx13);
1485             ty               = _mm_mul_ps(fscal,dy13);
1486             tz               = _mm_mul_ps(fscal,dz13);
1487
1488             /* Update vectorial force */
1489             fix1             = _mm_add_ps(fix1,tx);
1490             fiy1             = _mm_add_ps(fiy1,ty);
1491             fiz1             = _mm_add_ps(fiz1,tz);
1492
1493             fjx3             = _mm_add_ps(fjx3,tx);
1494             fjy3             = _mm_add_ps(fjy3,ty);
1495             fjz3             = _mm_add_ps(fjz3,tz);
1496
1497             /**************************
1498              * CALCULATE INTERACTIONS *
1499              **************************/
1500
1501             /* REACTION-FIELD ELECTROSTATICS */
1502             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1503
1504             fscal            = felec;
1505
1506             /* Calculate temporary vectorial force */
1507             tx               = _mm_mul_ps(fscal,dx21);
1508             ty               = _mm_mul_ps(fscal,dy21);
1509             tz               = _mm_mul_ps(fscal,dz21);
1510
1511             /* Update vectorial force */
1512             fix2             = _mm_add_ps(fix2,tx);
1513             fiy2             = _mm_add_ps(fiy2,ty);
1514             fiz2             = _mm_add_ps(fiz2,tz);
1515
1516             fjx1             = _mm_add_ps(fjx1,tx);
1517             fjy1             = _mm_add_ps(fjy1,ty);
1518             fjz1             = _mm_add_ps(fjz1,tz);
1519
1520             /**************************
1521              * CALCULATE INTERACTIONS *
1522              **************************/
1523
1524             /* REACTION-FIELD ELECTROSTATICS */
1525             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1526
1527             fscal            = felec;
1528
1529             /* Calculate temporary vectorial force */
1530             tx               = _mm_mul_ps(fscal,dx22);
1531             ty               = _mm_mul_ps(fscal,dy22);
1532             tz               = _mm_mul_ps(fscal,dz22);
1533
1534             /* Update vectorial force */
1535             fix2             = _mm_add_ps(fix2,tx);
1536             fiy2             = _mm_add_ps(fiy2,ty);
1537             fiz2             = _mm_add_ps(fiz2,tz);
1538
1539             fjx2             = _mm_add_ps(fjx2,tx);
1540             fjy2             = _mm_add_ps(fjy2,ty);
1541             fjz2             = _mm_add_ps(fjz2,tz);
1542
1543             /**************************
1544              * CALCULATE INTERACTIONS *
1545              **************************/
1546
1547             /* REACTION-FIELD ELECTROSTATICS */
1548             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1549
1550             fscal            = felec;
1551
1552             /* Calculate temporary vectorial force */
1553             tx               = _mm_mul_ps(fscal,dx23);
1554             ty               = _mm_mul_ps(fscal,dy23);
1555             tz               = _mm_mul_ps(fscal,dz23);
1556
1557             /* Update vectorial force */
1558             fix2             = _mm_add_ps(fix2,tx);
1559             fiy2             = _mm_add_ps(fiy2,ty);
1560             fiz2             = _mm_add_ps(fiz2,tz);
1561
1562             fjx3             = _mm_add_ps(fjx3,tx);
1563             fjy3             = _mm_add_ps(fjy3,ty);
1564             fjz3             = _mm_add_ps(fjz3,tz);
1565
1566             /**************************
1567              * CALCULATE INTERACTIONS *
1568              **************************/
1569
1570             /* REACTION-FIELD ELECTROSTATICS */
1571             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1572
1573             fscal            = felec;
1574
1575             /* Calculate temporary vectorial force */
1576             tx               = _mm_mul_ps(fscal,dx31);
1577             ty               = _mm_mul_ps(fscal,dy31);
1578             tz               = _mm_mul_ps(fscal,dz31);
1579
1580             /* Update vectorial force */
1581             fix3             = _mm_add_ps(fix3,tx);
1582             fiy3             = _mm_add_ps(fiy3,ty);
1583             fiz3             = _mm_add_ps(fiz3,tz);
1584
1585             fjx1             = _mm_add_ps(fjx1,tx);
1586             fjy1             = _mm_add_ps(fjy1,ty);
1587             fjz1             = _mm_add_ps(fjz1,tz);
1588
1589             /**************************
1590              * CALCULATE INTERACTIONS *
1591              **************************/
1592
1593             /* REACTION-FIELD ELECTROSTATICS */
1594             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1595
1596             fscal            = felec;
1597
1598             /* Calculate temporary vectorial force */
1599             tx               = _mm_mul_ps(fscal,dx32);
1600             ty               = _mm_mul_ps(fscal,dy32);
1601             tz               = _mm_mul_ps(fscal,dz32);
1602
1603             /* Update vectorial force */
1604             fix3             = _mm_add_ps(fix3,tx);
1605             fiy3             = _mm_add_ps(fiy3,ty);
1606             fiz3             = _mm_add_ps(fiz3,tz);
1607
1608             fjx2             = _mm_add_ps(fjx2,tx);
1609             fjy2             = _mm_add_ps(fjy2,ty);
1610             fjz2             = _mm_add_ps(fjz2,tz);
1611
1612             /**************************
1613              * CALCULATE INTERACTIONS *
1614              **************************/
1615
1616             /* REACTION-FIELD ELECTROSTATICS */
1617             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1618
1619             fscal            = felec;
1620
1621             /* Calculate temporary vectorial force */
1622             tx               = _mm_mul_ps(fscal,dx33);
1623             ty               = _mm_mul_ps(fscal,dy33);
1624             tz               = _mm_mul_ps(fscal,dz33);
1625
1626             /* Update vectorial force */
1627             fix3             = _mm_add_ps(fix3,tx);
1628             fiy3             = _mm_add_ps(fiy3,ty);
1629             fiz3             = _mm_add_ps(fiz3,tz);
1630
1631             fjx3             = _mm_add_ps(fjx3,tx);
1632             fjy3             = _mm_add_ps(fjy3,ty);
1633             fjz3             = _mm_add_ps(fjz3,tz);
1634
1635             fjptrA             = f+j_coord_offsetA;
1636             fjptrB             = f+j_coord_offsetB;
1637             fjptrC             = f+j_coord_offsetC;
1638             fjptrD             = f+j_coord_offsetD;
1639
1640             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1641                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1642                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1643
1644             /* Inner loop uses 294 flops */
1645         }
1646
1647         if(jidx<j_index_end)
1648         {
1649
1650             /* Get j neighbor index, and coordinate index */
1651             jnrlistA         = jjnr[jidx];
1652             jnrlistB         = jjnr[jidx+1];
1653             jnrlistC         = jjnr[jidx+2];
1654             jnrlistD         = jjnr[jidx+3];
1655             /* Sign of each element will be negative for non-real atoms.
1656              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1657              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1658              */
1659             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1660             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1661             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1662             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1663             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1664             j_coord_offsetA  = DIM*jnrA;
1665             j_coord_offsetB  = DIM*jnrB;
1666             j_coord_offsetC  = DIM*jnrC;
1667             j_coord_offsetD  = DIM*jnrD;
1668
1669             /* load j atom coordinates */
1670             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1671                                               x+j_coord_offsetC,x+j_coord_offsetD,
1672                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1673                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1674
1675             /* Calculate displacement vector */
1676             dx00             = _mm_sub_ps(ix0,jx0);
1677             dy00             = _mm_sub_ps(iy0,jy0);
1678             dz00             = _mm_sub_ps(iz0,jz0);
1679             dx11             = _mm_sub_ps(ix1,jx1);
1680             dy11             = _mm_sub_ps(iy1,jy1);
1681             dz11             = _mm_sub_ps(iz1,jz1);
1682             dx12             = _mm_sub_ps(ix1,jx2);
1683             dy12             = _mm_sub_ps(iy1,jy2);
1684             dz12             = _mm_sub_ps(iz1,jz2);
1685             dx13             = _mm_sub_ps(ix1,jx3);
1686             dy13             = _mm_sub_ps(iy1,jy3);
1687             dz13             = _mm_sub_ps(iz1,jz3);
1688             dx21             = _mm_sub_ps(ix2,jx1);
1689             dy21             = _mm_sub_ps(iy2,jy1);
1690             dz21             = _mm_sub_ps(iz2,jz1);
1691             dx22             = _mm_sub_ps(ix2,jx2);
1692             dy22             = _mm_sub_ps(iy2,jy2);
1693             dz22             = _mm_sub_ps(iz2,jz2);
1694             dx23             = _mm_sub_ps(ix2,jx3);
1695             dy23             = _mm_sub_ps(iy2,jy3);
1696             dz23             = _mm_sub_ps(iz2,jz3);
1697             dx31             = _mm_sub_ps(ix3,jx1);
1698             dy31             = _mm_sub_ps(iy3,jy1);
1699             dz31             = _mm_sub_ps(iz3,jz1);
1700             dx32             = _mm_sub_ps(ix3,jx2);
1701             dy32             = _mm_sub_ps(iy3,jy2);
1702             dz32             = _mm_sub_ps(iz3,jz2);
1703             dx33             = _mm_sub_ps(ix3,jx3);
1704             dy33             = _mm_sub_ps(iy3,jy3);
1705             dz33             = _mm_sub_ps(iz3,jz3);
1706
1707             /* Calculate squared distance and things based on it */
1708             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1709             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1710             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1711             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1712             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1713             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1714             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1715             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1716             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1717             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1718
1719             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1720             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1721             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1722             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1723             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1724             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1725             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1726             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1727             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1728             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1729
1730             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1731             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1732             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1733             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1734             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1735             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1736             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1737             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1738             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1739
1740             fjx0             = _mm_setzero_ps();
1741             fjy0             = _mm_setzero_ps();
1742             fjz0             = _mm_setzero_ps();
1743             fjx1             = _mm_setzero_ps();
1744             fjy1             = _mm_setzero_ps();
1745             fjz1             = _mm_setzero_ps();
1746             fjx2             = _mm_setzero_ps();
1747             fjy2             = _mm_setzero_ps();
1748             fjz2             = _mm_setzero_ps();
1749             fjx3             = _mm_setzero_ps();
1750             fjy3             = _mm_setzero_ps();
1751             fjz3             = _mm_setzero_ps();
1752
1753             /**************************
1754              * CALCULATE INTERACTIONS *
1755              **************************/
1756
1757             r00              = _mm_mul_ps(rsq00,rinv00);
1758             r00              = _mm_andnot_ps(dummy_mask,r00);
1759
1760             /* Calculate table index by multiplying r with table scale and truncate to integer */
1761             rt               = _mm_mul_ps(r00,vftabscale);
1762             vfitab           = _mm_cvttps_epi32(rt);
1763             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1764             vfitab           = _mm_slli_epi32(vfitab,3);
1765
1766             /* CUBIC SPLINE TABLE DISPERSION */
1767             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1768             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1769             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1770             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1771             _MM_TRANSPOSE4_PS(Y,F,G,H);
1772             Heps             = _mm_mul_ps(vfeps,H);
1773             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1774             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1775             fvdw6            = _mm_mul_ps(c6_00,FF);
1776
1777             /* CUBIC SPLINE TABLE REPULSION */
1778             vfitab           = _mm_add_epi32(vfitab,ifour);
1779             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1780             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1781             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1782             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1783             _MM_TRANSPOSE4_PS(Y,F,G,H);
1784             Heps             = _mm_mul_ps(vfeps,H);
1785             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1786             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1787             fvdw12           = _mm_mul_ps(c12_00,FF);
1788             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1789
1790             fscal            = fvdw;
1791
1792             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1793
1794             /* Calculate temporary vectorial force */
1795             tx               = _mm_mul_ps(fscal,dx00);
1796             ty               = _mm_mul_ps(fscal,dy00);
1797             tz               = _mm_mul_ps(fscal,dz00);
1798
1799             /* Update vectorial force */
1800             fix0             = _mm_add_ps(fix0,tx);
1801             fiy0             = _mm_add_ps(fiy0,ty);
1802             fiz0             = _mm_add_ps(fiz0,tz);
1803
1804             fjx0             = _mm_add_ps(fjx0,tx);
1805             fjy0             = _mm_add_ps(fjy0,ty);
1806             fjz0             = _mm_add_ps(fjz0,tz);
1807
1808             /**************************
1809              * CALCULATE INTERACTIONS *
1810              **************************/
1811
1812             /* REACTION-FIELD ELECTROSTATICS */
1813             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1814
1815             fscal            = felec;
1816
1817             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1818
1819             /* Calculate temporary vectorial force */
1820             tx               = _mm_mul_ps(fscal,dx11);
1821             ty               = _mm_mul_ps(fscal,dy11);
1822             tz               = _mm_mul_ps(fscal,dz11);
1823
1824             /* Update vectorial force */
1825             fix1             = _mm_add_ps(fix1,tx);
1826             fiy1             = _mm_add_ps(fiy1,ty);
1827             fiz1             = _mm_add_ps(fiz1,tz);
1828
1829             fjx1             = _mm_add_ps(fjx1,tx);
1830             fjy1             = _mm_add_ps(fjy1,ty);
1831             fjz1             = _mm_add_ps(fjz1,tz);
1832
1833             /**************************
1834              * CALCULATE INTERACTIONS *
1835              **************************/
1836
1837             /* REACTION-FIELD ELECTROSTATICS */
1838             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1839
1840             fscal            = felec;
1841
1842             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1843
1844             /* Calculate temporary vectorial force */
1845             tx               = _mm_mul_ps(fscal,dx12);
1846             ty               = _mm_mul_ps(fscal,dy12);
1847             tz               = _mm_mul_ps(fscal,dz12);
1848
1849             /* Update vectorial force */
1850             fix1             = _mm_add_ps(fix1,tx);
1851             fiy1             = _mm_add_ps(fiy1,ty);
1852             fiz1             = _mm_add_ps(fiz1,tz);
1853
1854             fjx2             = _mm_add_ps(fjx2,tx);
1855             fjy2             = _mm_add_ps(fjy2,ty);
1856             fjz2             = _mm_add_ps(fjz2,tz);
1857
1858             /**************************
1859              * CALCULATE INTERACTIONS *
1860              **************************/
1861
1862             /* REACTION-FIELD ELECTROSTATICS */
1863             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1864
1865             fscal            = felec;
1866
1867             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1868
1869             /* Calculate temporary vectorial force */
1870             tx               = _mm_mul_ps(fscal,dx13);
1871             ty               = _mm_mul_ps(fscal,dy13);
1872             tz               = _mm_mul_ps(fscal,dz13);
1873
1874             /* Update vectorial force */
1875             fix1             = _mm_add_ps(fix1,tx);
1876             fiy1             = _mm_add_ps(fiy1,ty);
1877             fiz1             = _mm_add_ps(fiz1,tz);
1878
1879             fjx3             = _mm_add_ps(fjx3,tx);
1880             fjy3             = _mm_add_ps(fjy3,ty);
1881             fjz3             = _mm_add_ps(fjz3,tz);
1882
1883             /**************************
1884              * CALCULATE INTERACTIONS *
1885              **************************/
1886
1887             /* REACTION-FIELD ELECTROSTATICS */
1888             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1889
1890             fscal            = felec;
1891
1892             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1893
1894             /* Calculate temporary vectorial force */
1895             tx               = _mm_mul_ps(fscal,dx21);
1896             ty               = _mm_mul_ps(fscal,dy21);
1897             tz               = _mm_mul_ps(fscal,dz21);
1898
1899             /* Update vectorial force */
1900             fix2             = _mm_add_ps(fix2,tx);
1901             fiy2             = _mm_add_ps(fiy2,ty);
1902             fiz2             = _mm_add_ps(fiz2,tz);
1903
1904             fjx1             = _mm_add_ps(fjx1,tx);
1905             fjy1             = _mm_add_ps(fjy1,ty);
1906             fjz1             = _mm_add_ps(fjz1,tz);
1907
1908             /**************************
1909              * CALCULATE INTERACTIONS *
1910              **************************/
1911
1912             /* REACTION-FIELD ELECTROSTATICS */
1913             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1914
1915             fscal            = felec;
1916
1917             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1918
1919             /* Calculate temporary vectorial force */
1920             tx               = _mm_mul_ps(fscal,dx22);
1921             ty               = _mm_mul_ps(fscal,dy22);
1922             tz               = _mm_mul_ps(fscal,dz22);
1923
1924             /* Update vectorial force */
1925             fix2             = _mm_add_ps(fix2,tx);
1926             fiy2             = _mm_add_ps(fiy2,ty);
1927             fiz2             = _mm_add_ps(fiz2,tz);
1928
1929             fjx2             = _mm_add_ps(fjx2,tx);
1930             fjy2             = _mm_add_ps(fjy2,ty);
1931             fjz2             = _mm_add_ps(fjz2,tz);
1932
1933             /**************************
1934              * CALCULATE INTERACTIONS *
1935              **************************/
1936
1937             /* REACTION-FIELD ELECTROSTATICS */
1938             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1939
1940             fscal            = felec;
1941
1942             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1943
1944             /* Calculate temporary vectorial force */
1945             tx               = _mm_mul_ps(fscal,dx23);
1946             ty               = _mm_mul_ps(fscal,dy23);
1947             tz               = _mm_mul_ps(fscal,dz23);
1948
1949             /* Update vectorial force */
1950             fix2             = _mm_add_ps(fix2,tx);
1951             fiy2             = _mm_add_ps(fiy2,ty);
1952             fiz2             = _mm_add_ps(fiz2,tz);
1953
1954             fjx3             = _mm_add_ps(fjx3,tx);
1955             fjy3             = _mm_add_ps(fjy3,ty);
1956             fjz3             = _mm_add_ps(fjz3,tz);
1957
1958             /**************************
1959              * CALCULATE INTERACTIONS *
1960              **************************/
1961
1962             /* REACTION-FIELD ELECTROSTATICS */
1963             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1964
1965             fscal            = felec;
1966
1967             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1968
1969             /* Calculate temporary vectorial force */
1970             tx               = _mm_mul_ps(fscal,dx31);
1971             ty               = _mm_mul_ps(fscal,dy31);
1972             tz               = _mm_mul_ps(fscal,dz31);
1973
1974             /* Update vectorial force */
1975             fix3             = _mm_add_ps(fix3,tx);
1976             fiy3             = _mm_add_ps(fiy3,ty);
1977             fiz3             = _mm_add_ps(fiz3,tz);
1978
1979             fjx1             = _mm_add_ps(fjx1,tx);
1980             fjy1             = _mm_add_ps(fjy1,ty);
1981             fjz1             = _mm_add_ps(fjz1,tz);
1982
1983             /**************************
1984              * CALCULATE INTERACTIONS *
1985              **************************/
1986
1987             /* REACTION-FIELD ELECTROSTATICS */
1988             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1989
1990             fscal            = felec;
1991
1992             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1993
1994             /* Calculate temporary vectorial force */
1995             tx               = _mm_mul_ps(fscal,dx32);
1996             ty               = _mm_mul_ps(fscal,dy32);
1997             tz               = _mm_mul_ps(fscal,dz32);
1998
1999             /* Update vectorial force */
2000             fix3             = _mm_add_ps(fix3,tx);
2001             fiy3             = _mm_add_ps(fiy3,ty);
2002             fiz3             = _mm_add_ps(fiz3,tz);
2003
2004             fjx2             = _mm_add_ps(fjx2,tx);
2005             fjy2             = _mm_add_ps(fjy2,ty);
2006             fjz2             = _mm_add_ps(fjz2,tz);
2007
2008             /**************************
2009              * CALCULATE INTERACTIONS *
2010              **************************/
2011
2012             /* REACTION-FIELD ELECTROSTATICS */
2013             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2014
2015             fscal            = felec;
2016
2017             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2018
2019             /* Calculate temporary vectorial force */
2020             tx               = _mm_mul_ps(fscal,dx33);
2021             ty               = _mm_mul_ps(fscal,dy33);
2022             tz               = _mm_mul_ps(fscal,dz33);
2023
2024             /* Update vectorial force */
2025             fix3             = _mm_add_ps(fix3,tx);
2026             fiy3             = _mm_add_ps(fiy3,ty);
2027             fiz3             = _mm_add_ps(fiz3,tz);
2028
2029             fjx3             = _mm_add_ps(fjx3,tx);
2030             fjy3             = _mm_add_ps(fjy3,ty);
2031             fjz3             = _mm_add_ps(fjz3,tz);
2032
2033             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2034             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2035             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2036             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2037
2038             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2039                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2040                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2041
2042             /* Inner loop uses 295 flops */
2043         }
2044
2045         /* End of innermost loop */
2046
2047         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2048                                               f+i_coord_offset,fshift+i_shift_offset);
2049
2050         /* Increment number of inner iterations */
2051         inneriter                  += j_index_end - j_index_start;
2052
2053         /* Outer loop uses 24 flops */
2054     }
2055
2056     /* Increment number of outer iterations */
2057     outeriter        += nri;
2058
2059     /* Update outer/inner flops */
2060
2061     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*295);
2062 }